From 33b63646dc75f74bafc428fc28d7813bb35bf59e Mon Sep 17 00:00:00 2001 From: root Date: Wed, 18 Mar 2026 17:30:45 +0800 Subject: [PATCH 1/9] support to read coord/cell from STRU_ION*_D in abacus/relax --- dpdata/abacus/relax.py | 43 +- tests/abacus.relax.readFromSTRUIOND/INPUT | 54 + tests/abacus.relax.readFromSTRUIOND/KPT | 4 + .../OUT.ABACUS/STRU_ION1_D | 34 + .../OUT.ABACUS/STRU_ION2_D | 34 + .../OUT.ABACUS/STRU_ION3_D | 34 + .../OUT.ABACUS/STRU_ION4_D | 34 + .../OUT.ABACUS/STRU_ION5_D | 34 + .../OUT.ABACUS/STRU_ION_D | 34 + .../OUT.ABACUS/running_cell-relax.log | 2205 +++++++++++++++++ tests/abacus.relax.readFromSTRUIOND/STRU | 34 + tests/abacus.relax.readFromSTRUIOND/cells.npy | Bin 0 -> 488 bytes .../abacus.relax.readFromSTRUIOND/coords.npy | Bin 0 -> 1088 bytes .../energies.npy | Bin 0 -> 168 bytes .../abacus.relax.readFromSTRUIOND/forces.npy | Bin 0 -> 1088 bytes .../abacus.relax.readFromSTRUIOND/stress.npy | Bin 0 -> 488 bytes .../abacus.relax.readFromSTRUIOND/virials.npy | Bin 0 -> 488 bytes tests/test_abacus_relax.py | 19 + 18 files changed, 2559 insertions(+), 4 deletions(-) create mode 100644 tests/abacus.relax.readFromSTRUIOND/INPUT create mode 100644 tests/abacus.relax.readFromSTRUIOND/KPT create mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D create mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D create mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D create mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D create mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D create mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D create mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log create mode 100644 tests/abacus.relax.readFromSTRUIOND/STRU create mode 100644 tests/abacus.relax.readFromSTRUIOND/cells.npy create mode 100644 tests/abacus.relax.readFromSTRUIOND/coords.npy create mode 100644 tests/abacus.relax.readFromSTRUIOND/energies.npy create mode 100644 tests/abacus.relax.readFromSTRUIOND/forces.npy create mode 100644 tests/abacus.relax.readFromSTRUIOND/stress.npy create mode 100644 tests/abacus.relax.readFromSTRUIOND/virials.npy diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py index 66604c89e..31bfdb46a 100644 --- a/dpdata/abacus/relax.py +++ b/dpdata/abacus/relax.py @@ -1,6 +1,6 @@ from __future__ import annotations -import os +import os, glob import numpy as np @@ -30,8 +30,22 @@ def get_log_file(fname, inlines): logf = os.path.join(fname, f"OUT.{suffix}/running_{calculation}.log") return logf +def get_relax_stru_files(output_dir): + """Find the STRU files in the output directory. + + Args: + output_dir (str): output directory + + returns: + strus: list of STRU files + + example: + ["STRU_ION1_D", "STRU_ION2_D"] + """ + return glob.glob(os.path.join(output_dir, "STRU_ION*_D")) + -def get_coords_from_log(loglines, natoms): +def get_coords_from_log(loglines, natoms, stru_files=[]): """NOTICE: unit of coords and cells is Angstrom order: coordinate @@ -101,6 +115,24 @@ def get_coords_from_log(loglines, natoms): # get the energy of current structure energy.append(float(line.split()[-2])) + # in some relax method (like: bfgs_trad), the coordinate is not outputed in running_relax.log + # but if out_stru is true, then STRU_ION*_D will be outputed in OUT.ABACUS + # we should read cell and coord from STRU_ION*_D files + if len(energy) > 1 and len(coords) == 1: + # the energies of all structrues are collected, but coords have only the first structure + if len(stru_files) > 1: # if stru_files are not only STRU_ION_D + stru_file_name = [os.path.basename(i) for i in stru_files] + coords = coords[:1] + [np.nan for i in range(len(energy)-1)] + coord_direct = coord_direct[:1] + [False for i in range(len(energy)-1)] + cells = cells[:1] + [np.nan for i in range(len(energy)-1)] + for iframe in range(1, len(energy)): + if f"STRU_ION{iframe}_D" in stru_file_name: + # read the structure from STRU_ION*_D + stru_data = get_frame_from_stru(stru_files[stru_file_name.index(f"STRU_ION{iframe}_D")]) + coords[iframe] = stru_data["coords"][0] + cells[iframe] = stru_data["cells"][0] + + force = collect_force(loglines) stress = collect_stress(loglines) @@ -133,7 +165,7 @@ def get_coords_from_log(loglines, natoms): # delete structures whose energy is np.nan for i in range(minl): - if np.isnan(energy[i - minl]): + if np.isnan(energy[i - minl]) or np.any(np.isnan(coords[i - minl])) or np.any(np.isnan(cells[i - minl])): del energy[i - minl] del coords[i - minl] del cells[i - minl] @@ -191,7 +223,10 @@ def get_frame(fname): with open_file(logf) as f1: lines = f1.readlines() - energy, cells, coords, force, stress, virial = get_coords_from_log(lines, natoms) + relax_stru_files = get_relax_stru_files(os.path.dirname(logf)) + + energy, cells, coords, force, stress, virial = get_coords_from_log(lines, natoms, stru_files=relax_stru_files) + magmom, magforce = get_mag_force(lines) diff --git a/tests/abacus.relax.readFromSTRUIOND/INPUT b/tests/abacus.relax.readFromSTRUIOND/INPUT new file mode 100644 index 000000000..fbd0e28e0 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/INPUT @@ -0,0 +1,54 @@ +INPUT_PARAMETERS RUNNING ABACUS-DFT + +#Parameters (1.General) +suffix ABACUS # suffix of OUTPUT DIR +nspin 1 # 1/2/4 +symmetry 0 # 0/1 +esolver_type ksdft # ksdft/ofdft/sdft/tddft/lj/dp +dft_functional pbe # lda/pbe/scan/hf/pbe0/hse/libxc +ks_solver genelpa # genelpa/scalapack_avx for lcao, cg/dav for pw +vdw_method none # d3/d3_bj/none + +#Parameters (2.Iteration) +calculation cell-relax # scf/relax/cell-relax/md +ecutwfc 100 # Rydberg, in lcao is for grid density +scf_thr 1e-7 # Rydberg +scf_nmax 100 +#printe 300 # default eq scf_nmax +relax_nmax 30 +relax_method bfgs_trad # cg/bfgs/bfgs_trad/sd/"fire" +force_thr_ev 0.05 +# stress_thr 1 # GPa + +#Parameters (3.Basis) +basis_type lcao # lcao or pw +# kspacing 0.14 0.50 0.14 # replace KPT +gamma_only 1 # 0/1, replace KPT + +#Parameters (4.Smearing) +smearing_method mp # mp/gauss/fixed/mp-n/fd +smearing_sigma 0.008 # Rydberg + +#Parameters (5.Mixing) +mixing_type broyden # pulay/broyden +mixing_ndim 20 +#mixing_beta 0.4 # use default +#mixing_gg0 1.0 # use default + +#Parameters (6.Calculation) +cal_force 1 +cal_stress 1 +#init_chg atomic # atomic/auto/file +#init_wfc atomic # atomic/file +out_stru 1 # print STRU in OUT +out_chg -1 # -1 no, 0 binary, 1 cube, more number as cube prec +out_bandgap 1 +out_mul 1 # print charge and mag of atom in mulliken.txt +# out_wfc_lcao 0 # 0 no, 1 txt, 2 dat + + +# #Parameters (7. Dipole Correction) +# efield_flag 1 # open added potential, if 0, all below useless +# dip_cor_flag 1 # open dipole correction +# efield_dir 1 # direction of dipole correction, 0,1,2 for x,y,z + diff --git a/tests/abacus.relax.readFromSTRUIOND/KPT b/tests/abacus.relax.readFromSTRUIOND/KPT new file mode 100644 index 000000000..c289c0158 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D new file mode 100644 index 000000000..96c9d7154 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 5.9515362652 -0.0000000000 0.0000000000 + -0.0000000000 5.9515362652 -0.0000000000 + 0.0000000000 -0.0000000000 5.9515362652 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 + 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 + 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D new file mode 100644 index 000000000..7b9b2e6ea --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.5556050607 -0.0000000000 0.0000000000 + -0.0000000000 6.5556050607 -0.0000000000 + 0.0000000000 -0.0000000000 6.5556050607 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 + 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 + 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D new file mode 100644 index 000000000..303f76a7f --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.3401004195 -0.0000000000 0.0000000000 + -0.0000000000 6.3401004195 -0.0000000000 + 0.0000000000 -0.0000000000 6.3401004195 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 + 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 + 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D new file mode 100644 index 000000000..2292e978d --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.1458183424 -0.0000000000 0.0000000000 + -0.0000000000 6.1458183424 -0.0000000000 + 0.0000000000 -0.0000000000 6.1458183424 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 + 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 + 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 + 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 + 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D new file mode 100644 index 000000000..3ae927561 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.2881167169 -0.0000000039 -0.0000000010 + -0.0000000039 6.2881167169 0.0000000005 + -0.0000000010 0.0000000005 6.2881167191 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 0.0000000081 0.9999999941 0.9999999959 m 1 1 1 + 0.0000000081 0.5000000079 0.5000000109 m 1 1 1 + 0.4999999941 0.9999999941 0.5000000109 m 1 1 1 + 0.4999999941 0.5000000079 0.9999999959 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2499999989 0.2499999990 0.2499999966 m 1 1 1 + 0.2499999989 0.7499999990 0.7499999966 m 1 1 1 + 0.7499999989 0.2499999990 0.7499999966 m 1 1 1 + 0.7499999989 0.7499999990 0.2499999966 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D new file mode 100644 index 000000000..3ae927561 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.7230 Ga.upf upf201 +As 74.9216 As.PD04.PBE.UPF upf201 + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897160000 + +LATTICE_VECTORS + 6.2881167169 -0.0000000039 -0.0000000010 + -0.0000000039 6.2881167169 0.0000000005 + -0.0000000010 0.0000000005 6.2881167191 + +ATOMIC_POSITIONS +Direct + +Ga #label +0.0000 #magnetism +4 #number of atoms + 0.0000000081 0.9999999941 0.9999999959 m 1 1 1 + 0.0000000081 0.5000000079 0.5000000109 m 1 1 1 + 0.4999999941 0.9999999941 0.5000000109 m 1 1 1 + 0.4999999941 0.5000000079 0.9999999959 m 1 1 1 + +As #label +0.0000 #magnetism +4 #number of atoms + 0.2499999989 0.2499999990 0.2499999966 m 1 1 1 + 0.2499999989 0.7499999990 0.7499999966 m 1 1 1 + 0.7499999989 0.2499999990 0.7499999966 m 1 1 1 + 0.7499999989 0.7499999990 0.2499999966 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log new file mode 100644 index 000000000..21badd96f --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log @@ -0,0 +1,2205 @@ + + ABACUS v3.10.0 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: 8eed91df6 (Fri Mar 28 23:14:54 2025 +0800) + + Start Time is Wed Mar 18 16:53:20 2026 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 16 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + lattice constant (Bohr) = 1.88972 + lattice constant (Angstrom) = 0.999994 + + READING ATOM TYPE 1 + atom label = Ga + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 2 + L=3, number of zeta = 1 + number of atom for this type = 4 + + READING ATOM TYPE 2 + atom label = As + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 4 + + TOTAL ATOM NUMBER = 8 +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 0.0000000000 0.0000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 0.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 0.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1283.02 + Volume (A^3) = 190.124 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +5.75018 +0 +0 + +0 +5.75018 +0 + +0 +0 +5.75018 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.173908 -0 +0 + -0 +0.173908 -0 + +0 -0 +0.173908 + The esolver type has been set to : ksdft_lcao + + RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum 8457C + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Ga.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 1 + valence electrons = 13 + lmax = 2 + number of zeta = 3 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is As.PD04.PBE.UPF + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 1 + valence electrons = 5 + lmax = 2 + number of zeta = 2 + number of projectors = 6 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + L of projector = 2 + L of projector = 2 + initial pseudo atomic orbital number = 52 + + SETUP THE ELECTRONS NUMBER + electron number of element Ga = 13 + total electron number of element Ga = 52 + electron number of element As = 5 + total electron number of element As = 20 + AUTOSET number of electrons: = 72 + occupied bands = 36 + NLOCAL = 152 + NBANDS = 46 + NBANDS = 46 + NLOCAL = 152 + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Warning: the number of valence electrons in pseudopotential > 3 for Ga: [Ar] 3d10 4s2 4p1 + Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. + If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + fft grid for charge/potential = [ 72, 72, 72 ] + fft grid division = [ 3, 3, 3 ] + big fft grid for charge/potential = [ 24, 24, 24 ] + nbxx = 1152 + nrxx = 31104 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 173541 + number of sticks = 3761 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 235 10847 + 2 235 10847 + 3 235 10847 + 4 235 10847 + 5 235 10847 + 6 235 10847 + 7 235 10847 + 8 235 10847 + 9 235 10847 + 10 236 10848 + 11 235 10845 + 12 235 10845 + 13 235 10845 + 14 235 10845 + 15 235 10845 + 16 235 10845 + --------------- sum ------------------- + 16 3761 173541 + number of |g| = 937 + max |g| = 36.1716 + min |g| = 0.0302439 + DONE : SETUP UNITCELL Time : 0.287679 (SEC) + + +----------- Double Check Mixing Parameters Begin ------------ +mixing_type: broyden +mixing_beta: 0.8 +mixing_gg0: 1 +mixing_gg0_min: 0.1 +mixing_ndim: 20 +----------- Double Check Mixing Parameters End ------------ + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 +K-POINTS REDUCTION ACCORDING TO SYMMETRY + IBZ DIRECT_X DIRECT_Y DIRECT_Z WEIGHT ibz2bz + 1 0.00000000 0.00000000 0.00000000 1.0000 0 + + nkstot now = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 1.0000 + + + k-point number in this process = 1 + minimum distributed K point number = 1 + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 0.666801 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 100 + fft grid for wave functions = [ 72, 72, 72 ] + number of plane waves = 21823 + number of sticks = 949 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 60 1366 + 2 60 1366 + 3 60 1366 + 4 60 1366 + 5 59 1363 + 6 59 1363 + 7 59 1363 + 8 59 1363 + 9 59 1363 + 10 59 1363 + 11 59 1363 + 12 60 1366 + 13 59 1363 + 14 59 1363 + 15 59 1363 + 16 59 1363 + --------------- sum ------------------- + 16 949 21823 + DONE : INIT PLANEWAVE Time : 0.669999 (SEC) + + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 6 + DONE : LOCAL POTENTIAL Time : 1.0444 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 1 + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8 + longest nonlocal projector rcut (Bohr) = 2.42 + search radius (Bohr) = 16 + searching radius is (Bohr)) = 16 + searching radius unit is (Bohr)) = 1.89 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.47 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -11.5, -11.5, -11.5 ] + max_tau = [ 15.8, 15.8, 15.8 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 18, 18, 18 ] + dimension of extened grid = [ 61, 61, 61 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + init_chg = atomic + DONE : INIT SCF Time : 1.18957 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0865413622657 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.0435818426 -9143.6220173883 + E_Harris -677.0264193668 -9211.4169999259 + E_Fermi 0.4861005725 6.6137375870 + E_bandgap 0.0431395802 0.5869441001 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.038445447507 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.0938280413 -9144.3056519936 + E_Harris -665.5648547737 -9055.4744134646 + E_Fermi 0.5097522961 6.9355357961 + E_bandgap 0.1017270291 1.3840672368 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0217126307367 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1357474073 -9144.8759942277 + E_Harris -674.3525177161 -9175.0367015847 + E_Fermi 0.5048827808 6.8692826403 + E_bandgap 0.0223886655 0.3046134214 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0051361078328 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1381158877 -9144.9082190564 + E_Harris -672.6098309611 -9151.3262318875 + E_Fermi 0.5139418778 6.9925379787 + E_bandgap 0.0155308039 0.2113074274 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0013677997306 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382794107 -9144.9104439011 + E_Harris -672.0521472496 -9143.7385557297 + E_Fermi 0.5146402336 7.0020395976 + E_bandgap 0.0136799655 0.1861254797 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000126746729626 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382930882 -9144.9106299939 + E_Harris -672.1529642232 -9145.1102410260 + E_Fermi 0.5140822653 6.9944480495 + E_bandgap 0.0140958189 0.1917834549 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.45182191791e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931489 -9144.9106308195 + E_Harris -672.1402386367 -9144.9371005390 + E_Fermi 0.5140545870 6.9940714668 + E_bandgap 0.0140579129 0.1912677171 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.24139254201e-05 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931525 -9144.9106308690 + E_Harris -672.1370478420 -9144.8936875503 + E_Fermi 0.5140592190 6.9941344873 + E_bandgap 0.0140473960 0.1911246278 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.80675840161e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931537 -9144.9106308852 + E_Harris -672.1383785950 -9144.9117933734 + E_Fermi 0.5140575019 6.9941111257 + E_bandgap 0.0140515783 0.1911815303 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.7228221476e-07 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931536 -9144.9106308838 + E_Harris -672.1382615653 -9144.9102011029 + E_Fermi 0.5140575295 6.9941115003 + E_bandgap 0.0140512309 0.1911768046 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.40595073363e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.1382931537 -9144.9106308846 + E_KS(sigma->0) -672.1390118992 -9144.9204099192 + E_Harris -672.1382917346 -9144.9106115774 + E_band -19.7584658285 -268.8277190058 + E_one_elec -335.0575004003 -4558.6911630807 + E_Hartree 220.6164277614 3001.6404899600 + E_xc -191.8992756244 -2610.9235905647 + E_Ewald -365.8001011270 -4976.9657043030 + E_entropy(-TS) 0.0021562366 0.0293371038 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.5140575126 6.9941112706 + E_bandgap 0.0140513220 0.1911780441 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9144.9106309 eV + EFERMI = 6.9941112706 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (1366 pws) + 1 -8.41359 2.00000 + 2 -8.41359 2.00000 + 3 -8.41359 2.00000 + 4 -8.33958 2.00000 + 5 -8.33958 2.00000 + 6 -8.33958 2.00000 + 7 -8.30605 2.00000 + 8 -8.30605 2.00000 + 9 -8.30605 2.00000 + 10 -8.30036 2.00000 + 11 -8.30036 2.00000 + 12 -8.30036 2.00000 + 13 -8.30036 2.00000 + 14 -8.30036 2.00000 + 15 -8.30036 2.00000 + 16 -8.28725 2.00000 + 17 -8.28725 2.00000 + 18 -8.27555 2.00000 + 19 -8.27555 2.00000 + 20 -8.27555 2.00000 + 21 -5.48440 2.00000 + 22 -3.11221 2.00000 + 23 -3.11221 2.00000 + 24 -3.11221 2.00000 + 25 0.0816474 2.00000 + 26 0.0816474 2.00000 + 27 0.0816474 2.00000 + 28 4.30724 2.00000 + 29 4.30724 2.00000 + 30 4.30724 2.00000 + 31 4.30724 2.00000 + 32 4.30724 2.00000 + 33 4.30724 2.00000 + 34 6.90061 2.00729 + 35 6.90061 2.00729 + 36 6.90061 2.00729 + 37 7.09179 -0.0218816 + 38 8.49879 -7.89964e-83 + 39 8.49879 -7.89964e-83 + 40 8.49879 -7.89964e-83 + 41 8.62851 -1.17240e-86 + 42 8.62851 -1.17240e-86 + 43 8.62851 -1.17240e-86 + 44 10.3908 -2.43652e-86 + 45 10.3908 -2.43652e-86 + 46 10.3908 -2.43652e-86 + + correction force for each atom along direction 1 is -1.91167e-11 + correction force for each atom along direction 2 is 5.96569e-13 + correction force for each atom along direction 3 is -1.53397e-11 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000000000 0.0000000000 0.0000000000 + Ga2 0.0000000000 0.0000000000 0.0000000000 + Ga3 0.0000000000 0.0000000000 0.0000000000 + Ga4 0.0000000000 0.0000000000 0.0000000000 + As1 0.0000000000 0.0000000000 0.0000000000 + As2 0.0000000000 0.0000000000 0.0000000000 + As3 0.0000000000 0.0000000000 0.0000000000 + As4 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 47.2146778307 -0.0000000016 0.0000000001 + -0.0000000016 47.2146778305 -0.0000000021 + 0.0000000001 -0.0000000021 47.2146778309 +---------------------------------------------------------------- + TOTAL-PRESSURE: 47.214678 KBAR + + + Largest gradient in force is 0.000000 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 47.214678 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1422.580572 + Volume (A^3) = 210.804440 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +5.951536 -0.000000 +0.000000 + -0.000000 +5.951536 -0.000000 + +0.000000 -0.000000 +5.951536 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.168024 +0.000000 -0.000000 + +0.000000 +0.168024 +0.000000 + -0.000000 +0.000000 +0.168024 + DONE : SETUP UNITCELL Time : 5.369671 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 2 + ------------------------------------------- + DONE : LOCAL POTENTIAL Time : 5.435645 (SEC) + + + SETUP K-POINTS + nspin = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 5.435725 (SEC) + + NEW-OLD atomic charge density approx. for the potential ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.000 + longest nonlocal projector rcut (Bohr) = 2.420 + search radius (Bohr) = 16.001 + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.890 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.467 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.415, -11.903, -10.415 ] + max_tau = [ 17.855, 16.367, 17.855 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 18, 18, 18 ] + dimension of extened grid = [ 61, 61, 61 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + DONE : INIT SCF Time : 5.567206 (SEC) + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.028151528013 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2209328799 -9146.0350020416 + E_Harris -669.2710408735 -9105.8996622709 + E_Fermi 0.4255956488 5.7905258679 + E_bandgap 0.1296916638 1.7645456107 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.008682720499 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2297017288 -9146.1543083516 + E_Harris -673.2638161903 -9160.2241574129 + E_Fermi 0.4135998737 5.6273149745 + E_bandgap 0.1403567939 1.9096521495 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.002488199304 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308092750 -9146.1693772915 + E_Harris -671.8974989344 -9141.6344574573 + E_Fermi 0.4172449859 5.6769092703 + E_bandgap 0.1365791163 1.8582542092 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000273597778 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308686221 -9146.1701847493 + E_Harris -672.2267615048 -9146.1143045530 + E_Fermi 0.4165254601 5.6671196192 + E_bandgap 0.1372233639 1.8670196484 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000049214932 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308689504 -9146.1701892167 + E_Harris -672.2322217669 -9146.1885952299 + E_Fermi 0.4163939450 5.6653302646 + E_bandgap 0.1372846614 1.8678536426 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000005366883 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308689542 -9146.1701892683 + E_Harris -672.2311174478 -9146.1735701979 + E_Fermi 0.4163669791 5.6649633750 + E_bandgap 0.1372919961 1.8679534373 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000300090 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308689542 -9146.1701892690 + E_Harris -672.2308752525 -9146.1702749615 + E_Fermi 0.4163668297 5.6649613421 + E_bandgap 0.1372917083 1.8679495211 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000048420 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2308689543 -9146.1701892692 + E_KS(sigma->0) -672.2288777145 -9146.1430970627 + E_Harris -672.2308656997 -9146.1701449890 + E_band -23.4049818204 -318.4411143433 + E_one_elec -356.5949613456 -4851.7233523899 + E_Hartree 229.3062969743 3119.8722261313 + E_xc -191.5121178657 -2605.6560390208 + E_Ewald -353.4241129981 -4808.5817473702 + E_entropy(-TS) -0.0059737192 -0.0812766195 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.4163669122 5.6649624643 + E_bandgap 0.1372917186 1.8679496614 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9146.17018926916 eV + EFERMI = 5.66496246431 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) + 1 -8.878786 2.000000 + 2 -8.878786 2.000000 + 3 -8.878786 2.000000 + 4 -8.814695 2.000000 + 5 -8.814695 2.000000 + 6 -8.814695 2.000000 + 7 -8.784889 2.000000 + 8 -8.784889 2.000000 + 9 -8.784889 2.000000 + 10 -8.784889 2.000000 + 11 -8.784889 2.000000 + 12 -8.784889 2.000000 + 13 -8.784223 2.000000 + 14 -8.784223 2.000000 + 15 -8.784223 2.000000 + 16 -8.770637 2.000000 + 17 -8.770637 2.000000 + 18 -8.761685 2.000000 + 19 -8.761685 2.000000 + 20 -8.761685 2.000000 + 21 -6.078591 2.000000 + 22 -4.171737 2.000000 + 23 -4.171737 2.000000 + 24 -4.171737 2.000000 + 25 -0.567511 2.000000 + 26 -0.567511 2.000000 + 27 -0.567511 2.000000 + 28 3.418518 2.000000 + 29 3.418518 2.000000 + 30 3.418518 2.000000 + 31 3.418518 2.000000 + 32 3.418518 2.000000 + 33 3.418518 2.000000 + 34 5.247359 2.000001 + 35 5.643041 1.333333 + 36 5.643041 1.333333 + 37 5.643041 1.333333 + 38 7.510991 -0.000000 + 39 7.510991 -0.000000 + 40 7.510991 -0.000000 + 41 7.561191 -0.000000 + 42 7.561191 -0.000000 + 43 7.561191 -0.000000 + 44 9.252853 -0.000000 + 45 9.252853 -0.000000 + 46 9.252853 -0.000000 + + correction force for each atom along direction 1 is 0.000000 + correction force for each atom along direction 2 is -0.000000 + correction force for each atom along direction 3 is 0.000000 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000010598 0.0000000000 0.0000032646 + Ga2 0.0000010598 0.0000000000 0.0000032647 + Ga3 0.0000010597 0.0000000000 0.0000032647 + Ga4 0.0000010597 0.0000000000 0.0000032646 + As1 -0.0000010597 0.0000000000 -0.0000032646 + As2 -0.0000010597 0.0000000000 -0.0000032646 + As3 -0.0000010597 0.0000000000 -0.0000032646 + As4 -0.0000010597 0.0000000000 -0.0000032646 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 89.5870027141 -0.0000061354 0.0000000342 + -0.0000061354 89.5870027255 -0.0000018451 + 0.0000000342 -0.0000018451 89.5870027142 +---------------------------------------------------------------- + TOTAL-PRESSURE: 89.587003 KBAR + + + Largest gradient in force is 0.000003 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 89.587003 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1901.200702 + Volume (A^3) = 281.728541 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +6.555605 -0.000000 +0.000000 + -0.000000 +6.555605 -0.000000 + +0.000000 -0.000000 +6.555605 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.152541 +0.000000 -0.000000 + +0.000000 +0.152541 +0.000000 + -0.000000 +0.000000 +0.152541 + DONE : SETUP UNITCELL Time : 8.658581 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 3 + ------------------------------------------- + DONE : LOCAL POTENTIAL Time : 9.267121 (SEC) + + + SETUP K-POINTS + nspin = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 9.267201 (SEC) + + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.000 + longest nonlocal projector rcut (Bohr) = 2.420 + search radius (Bohr) = 16.001 + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.890 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.467 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -11.472, -13.111, -11.472 ] + max_tau = [ 19.667, 18.028, 19.667 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 16, 16, 16 ] + dimension of extened grid = [ 57, 57, 57 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + DONE : INIT SCF Time : 9.391946 (SEC) + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.031083819354 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2529387699 -9146.4704645154 + E_Harris -675.9587809220 -9196.8910336730 + E_Fermi 0.2183952316 2.9714195652 + E_bandgap 0.1285287001 1.7487226778 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.010618776733 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2608401850 -9146.5779687835 + E_Harris -671.6134837252 -9137.7702322926 + E_Fermi 0.2256764743 3.0704859555 + E_bandgap 0.1203276786 1.6371420561 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.004026191278 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2623249281 -9146.5981697497 + E_Harris -672.9144902583 -9155.4713342782 + E_Fermi 0.2174469482 2.9585175086 + E_bandgap 0.1239797790 1.6868314312 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000358660268 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625522097 -9146.6012620741 + E_Harris -672.2797738459 -9146.8355744555 + E_Fermi 0.2186191297 2.9744658560 + E_bandgap 0.1228580761 1.6715698797 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000107526969 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521159 -9146.6012607983 + E_Harris -672.2676196813 -9146.6702085627 + E_Fermi 0.2185796585 2.9739288229 + E_bandgap 0.1228428677 1.6713629590 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000010159659 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521229 -9146.6012608929 + E_Harris -672.2623918353 -9146.5990800690 + E_Fermi 0.2185585989 2.9736422923 + E_bandgap 0.1228404529 1.6713301043 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000003973387 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521230 -9146.6012608945 + E_Harris -672.2625293570 -9146.6009511480 + E_Fermi 0.2185544164 2.9735853855 + E_bandgap 0.1228416119 1.6713458740 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000552547 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521231 -9146.6012608959 + E_Harris -672.2625368330 -9146.6010528638 + E_Fermi 0.2185544202 2.9735854375 + E_bandgap 0.1228422620 1.6713547182 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000111830 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521231 -9146.6012608962 + E_Harris -672.2625484110 -9146.6012103902 + E_Fermi 0.2185546277 2.9735882612 + E_bandgap 0.1228422799 1.6713549623 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000007884 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2625521231 -9146.6012608959 + E_KS(sigma->0) -672.2605608751 -9146.5741685776 + E_Harris -672.2625518034 -9146.6012565462 + E_band -36.4042448608 -495.3051614938 + E_one_elec -409.3757321483 -5569.8425801391 + E_Hartree 248.5886417813 3382.2219863067 + E_xc -190.6117783098 -2593.4062909263 + E_Ewald -320.8577097024 -4365.4930991822 + E_entropy(-TS) -0.0059737439 -0.0812769550 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.2185546280 2.9735882653 + E_bandgap 0.1228422894 1.6713550919 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9146.60126089592 eV + EFERMI = 2.97358826529 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) + 1 -11.490788 2.000000 + 2 -11.490788 2.000000 + 3 -11.490788 2.000000 + 4 -11.472058 2.000000 + 5 -11.472058 2.000000 + 6 -11.472058 2.000000 + 7 -11.462595 2.000000 + 8 -11.462595 2.000000 + 9 -11.462595 2.000000 + 10 -11.462595 2.000000 + 11 -11.462595 2.000000 + 12 -11.462595 2.000000 + 13 -11.462064 2.000000 + 14 -11.462064 2.000000 + 15 -11.462064 2.000000 + 16 -11.458565 2.000000 + 17 -11.458565 2.000000 + 18 -11.455520 2.000000 + 19 -11.455520 2.000000 + 20 -11.455520 2.000000 + 21 -7.421966 2.000000 + 22 -6.404475 2.000000 + 23 -6.404475 2.000000 + 24 -6.404475 2.000000 + 25 -2.371444 2.000000 + 26 -2.371444 2.000000 + 27 -2.371444 2.000000 + 28 0.830049 2.000000 + 29 1.449625 2.000000 + 30 1.449625 2.000000 + 31 1.449625 2.000000 + 32 1.449625 2.000000 + 33 1.449625 2.000000 + 34 1.449625 2.000000 + 35 2.951667 1.333333 + 36 2.951667 1.333333 + 37 2.951667 1.333333 + 38 4.623022 -0.000000 + 39 4.623022 -0.000000 + 40 4.623022 -0.000000 + 41 5.239570 -0.000000 + 42 5.239570 -0.000000 + 43 5.239570 -0.000000 + 44 6.365213 -0.000000 + 45 6.365213 -0.000000 + 46 6.365213 -0.000000 + + correction force for each atom along direction 1 is 0.000000 + correction force for each atom along direction 2 is -0.000000 + correction force for each atom along direction 3 is 0.000000 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000000000 0.0000000000 0.0000000000 + Ga2 0.0000000000 0.0000000000 0.0000000000 + Ga3 0.0000000000 0.0000000000 0.0000000000 + Ga4 0.0000000000 0.0000000000 0.0000000000 + As1 0.0000000000 0.0000000000 0.0000000000 + As2 0.0000000000 0.0000000000 0.0000000000 + As3 0.0000000000 0.0000000000 0.0000000000 + As4 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -37.1781528091 -0.0000000955 0.0000000235 + -0.0000000955 -37.1781527701 0.0000004621 + 0.0000000235 0.0000004621 -37.1781528534 +---------------------------------------------------------------- + TOTAL-PRESSURE: -37.178153 KBAR + + + Largest gradient in force is 0.000000 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 37.178153 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1719.800340 + Volume (A^3) = 254.847812 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +6.340100 -0.000000 +0.000000 + -0.000000 +6.340100 -0.000000 + +0.000000 -0.000000 +6.340100 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.157726 +0.000000 -0.000000 + +0.000000 +0.157726 +0.000000 + -0.000000 +0.000000 +0.157726 + DONE : SETUP UNITCELL Time : 12.320176 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 4 + ------------------------------------------- + DONE : LOCAL POTENTIAL Time : 12.432541 (SEC) + + + SETUP K-POINTS + nspin = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 12.432625 (SEC) + + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.000 + longest nonlocal projector rcut (Bohr) = 2.420 + search radius (Bohr) = 16.001 + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.890 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.467 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -11.095, -12.680, -11.095 ] + max_tau = [ 19.020, 17.435, 19.020 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 17, 17, 17 ] + dimension of extened grid = [ 59, 59, 59 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + DONE : INIT SCF Time : 12.559047 (SEC) + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.015062009076 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2932768344 -9147.0192920398 + E_Harris -670.9969388946 -9129.3817095245 + E_Fermi 0.2681268712 3.6480532353 + E_bandgap 0.1317408459 1.7924261633 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.004665867228 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2939608181 -9147.0285981144 + E_Harris -671.8553023236 -9141.0603431134 + E_Fermi 0.2764106667 3.7607600557 + E_bandgap 0.1315105423 1.7892927219 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000676289660 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940091999 -9147.0292563828 + E_Harris -672.2857039281 -9146.9162573626 + E_Fermi 0.2793973747 3.8013963015 + E_bandgap 0.1318994339 1.7945838639 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000179250523 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940107362 -9147.0292772852 + E_Harris -672.2721982785 -9146.7325035735 + E_Fermi 0.2798953963 3.8081722340 + E_bandgap 0.1317985872 1.7932117740 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000012767674 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110926 -9147.0292821348 + E_Harris -672.2942594965 -9147.0326618431 + E_Fermi 0.2798327642 3.8073200797 + E_bandgap 0.1318517056 1.7939344871 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000003056372 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110929 -9147.0292821387 + E_Harris -672.2942273209 -9147.0322240721 + E_Fermi 0.2798372264 3.8073807914 + E_bandgap 0.1318510246 1.7939252214 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000002320978 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110929 -9147.0292821384 + E_Harris -672.2940012038 -9147.0291475912 + E_Fermi 0.2798370931 3.8073789775 + E_bandgap 0.1318503028 1.7939154005 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000159477 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110929 -9147.0292821389 + E_Harris -672.2939955746 -9147.0290710016 + E_Fermi 0.2798370901 3.8073789371 + E_bandgap 0.1318506989 1.7939207908 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000019659 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2940110929 -9147.0292821392 + E_KS(sigma->0) -672.2920198450 -9147.0021898208 + E_Harris -672.2940117679 -9147.0292913225 + E_band -32.2439026801 -438.7008022074 + E_one_elec -391.6056944912 -5328.0688143274 + E_Hartree 241.9741588176 3292.2273286764 + E_xc -190.8926042112 -2597.2271233310 + E_Ewald -331.7638974643 -4513.8793962022 + E_entropy(-TS) -0.0059737439 -0.0812769550 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.2798371107 3.8073792179 + E_bandgap 0.1318507208 1.7939210887 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9147.02928213916 eV + EFERMI = 3.80737921789 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) + 1 -10.639491 2.000000 + 2 -10.639491 2.000000 + 3 -10.639491 2.000000 + 4 -10.610227 2.000000 + 5 -10.610227 2.000000 + 6 -10.610227 2.000000 + 7 -10.595937 2.000000 + 8 -10.595937 2.000000 + 9 -10.595937 2.000000 + 10 -10.595937 2.000000 + 11 -10.595937 2.000000 + 12 -10.595937 2.000000 + 13 -10.594814 2.000000 + 14 -10.594814 2.000000 + 15 -10.594814 2.000000 + 16 -10.589159 2.000000 + 17 -10.589159 2.000000 + 18 -10.584665 2.000000 + 19 -10.584665 2.000000 + 20 -10.584665 2.000000 + 21 -6.980248 2.000000 + 22 -5.696348 2.000000 + 23 -5.696348 2.000000 + 24 -5.696348 2.000000 + 25 -1.794606 2.000000 + 26 -1.794606 2.000000 + 27 -1.794606 2.000000 + 28 2.063296 2.000000 + 29 2.063296 2.000000 + 30 2.063296 2.000000 + 31 2.063296 2.000000 + 32 2.063296 2.000000 + 33 2.063296 2.000000 + 34 2.193554 2.000000 + 35 3.785458 1.333333 + 36 3.785458 1.333333 + 37 3.785458 1.333333 + 38 5.579379 -0.000000 + 39 5.579379 -0.000000 + 40 5.579379 -0.000000 + 41 5.985288 -0.000000 + 42 5.985288 -0.000000 + 43 5.985288 -0.000000 + 44 7.282546 -0.000000 + 45 7.282546 -0.000000 + 46 7.282546 -0.000000 + + correction force for each atom along direction 1 is 0.000000 + correction force for each atom along direction 2 is 0.000000 + correction force for each atom along direction 3 is 0.000000 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000000000 0.0000000000 0.0000000000 + Ga2 0.0000000000 0.0000000000 0.0000000000 + Ga3 0.0000000000 0.0000000000 0.0000000000 + Ga4 0.0000000000 0.0000000000 0.0000000000 + As1 0.0000000000 0.0000000000 0.0000000000 + As2 0.0000000000 0.0000000000 0.0000000000 + As3 0.0000000000 0.0000000000 0.0000000000 + As4 0.0000000000 0.0000000000 0.0000000000 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + -10.9460411462 -0.0000002380 -0.0000000253 + -0.0000002380 -10.9460411099 0.0000003132 + -0.0000000253 0.0000003132 -10.9460412642 +---------------------------------------------------------------- + TOTAL-PRESSURE: -10.946041 KBAR + + + Largest gradient in force is 0.000000 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 10.946041 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1566.494154 + Volume (A^3) = 232.130207 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +6.145818 -0.000000 +0.000000 + -0.000000 +6.145818 -0.000000 + +0.000000 -0.000000 +6.145818 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.162712 +0.000000 -0.000000 + +0.000000 +0.162712 +0.000000 + -0.000000 +0.000000 +0.162712 + DONE : SETUP UNITCELL Time : 15.105469 (SEC) + + + ------------------------------------------- + STEP OF RELAXATION : 5 + ------------------------------------------- + DONE : LOCAL POTENTIAL Time : 15.171984 (SEC) + + + SETUP K-POINTS + nspin = 1 +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS CARTESIAN COORDINATES + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + +K-POINTS DIRECT COORDINATES + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0.00000000 0.00000000 0.00000000 2.0000 + + DONE : INIT K-POINTS Time : 15.172057 (SEC) + + first order charge density extrapolation ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.000 + longest nonlocal projector rcut (Bohr) = 2.420 + search radius (Bohr) = 16.001 + searching radius is (Bohr)) = 16.001 + searching radius unit is (Bohr)) = 1.890 + PeriodicBoundary = 1 + Radius(unit:lat0) = 8.467 + glayer = [ 3, 3, 3 ] + glayer_minus = [ 2, 2, 2 ] + +Find the coordinate range of the input atom(unit:lat0). + min_tau = [ -10.755, -12.292, -10.755 ] + max_tau = [ 18.437, 16.901, 18.437 ] + BoxNumber = [ 5, 5, 5 ] + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 24, 24, 24 ] + meshcell numbers in big cell = [ 3, 3, 3 ] + extended fft grid = [ 17, 17, 17 ] + dimension of extened grid = [ 59, 59, 59 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 8 + Local orbitals number in sub-FFT-grid = 152 + DONE : INIT SCF Time : 15.295685 (SEC) + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000767710919 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865261188 -9146.9274438421 + E_Harris -672.3671338857 -9148.0241687740 + E_Fermi 0.3433127767 4.6710099599 + E_bandgap 0.1367537058 1.8606296208 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000217405028 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865325993 -9146.9275320134 + E_Harris -672.2551241115 -9146.5001976129 + E_Fermi 0.3435404987 4.6741082765 + E_bandgap 0.1365250778 1.8575189783 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000072081291 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865335744 -9146.9275452802 + E_Harris -672.2950117875 -9147.0428972868 + E_Fermi 0.3434460052 4.6728226267 + E_bandgap 0.1366170211 1.8587699309 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000005801681 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336279 -9146.9275460081 + E_Harris -672.2863457442 -9146.9249897195 + E_Fermi 0.3434744905 4.6732101889 + E_bandgap 0.1365957633 1.8584807037 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000929631 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336280 -9146.9275460087 + E_Harris -672.2865856982 -9146.9282544604 + E_Fermi 0.3434770966 4.6732456463 + E_bandgap 0.1365955491 1.8584777898 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000234047 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336280 -9146.9275460089 + E_Harris -672.2865177780 -9146.9273303587 + E_Fermi 0.3434778491 4.6732558849 + E_bandgap 0.1365951920 1.8584729300 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000231122 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336280 -9146.9275460089 + E_Harris -672.2865303422 -9146.9275013043 + E_Fermi 0.3434778651 4.6732561024 + E_bandgap 0.1365951963 1.8584729887 +---------------------------------------------------------- + + + LCAO ALGORITHM --------------- ION= 5 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000000006944 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- + E_KohnSham -672.2865336280 -9146.9275460088 + E_KS(sigma->0) -672.2845423800 -9146.9004536904 + E_Harris -672.2865337531 -9146.9275477110 + E_band -28.0493504469 -381.6309912761 + E_one_elec -374.6210107670 -5096.9803369503 + E_Hartree 235.7758077332 3207.8944357234 + E_xc -191.1837138100 -2601.1878726177 + E_Ewald -342.2516430402 -4656.5724952092 + E_entropy(-TS) -0.0059737439 -0.0812769550 + E_descf 0.0000000000 0.0000000000 + E_exx 0.0000000000 0.0000000000 + E_Fermi 0.3434778683 4.6732561452 + E_bandgap 0.1365952405 1.8584735908 +---------------------------------------------------------- + + + charge density convergence is achieved + final etot is -9146.92754600876 eV + EFERMI = 4.67325614517 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) + 1 -9.794789 2.000000 + 2 -9.794789 2.000000 + 3 -9.794789 2.000000 + 4 -9.751279 2.000000 + 5 -9.751279 2.000000 + 6 -9.751279 2.000000 + 7 -9.730601 2.000000 + 8 -9.730601 2.000000 + 9 -9.730601 2.000000 + 10 -9.730601 2.000000 + 11 -9.730601 2.000000 + 12 -9.730601 2.000000 + 13 -9.729313 2.000000 + 14 -9.729313 2.000000 + 15 -9.729313 2.000000 + 16 -9.720560 2.000000 + 17 -9.720560 2.000000 + 18 -9.714202 2.000000 + 19 -9.714202 2.000000 + 20 -9.714202 2.000000 + 21 -6.547818 2.000000 + 22 -4.977339 2.000000 + 23 -4.977339 2.000000 + 24 -4.977339 2.000000 + 25 -1.214250 2.000000 + 26 -1.214250 2.000000 + 27 -1.214250 2.000000 + 28 2.696889 2.000000 + 29 2.696889 2.000000 + 30 2.696889 2.000000 + 31 2.696889 2.000000 + 32 2.696889 2.000000 + 33 2.696889 2.000000 + 34 3.616561 2.000000 + 35 4.651334 1.333333 + 36 4.651334 1.333333 + 37 4.651334 1.333333 + 38 6.509808 -0.000000 + 39 6.509808 -0.000000 + 40 6.509808 -0.000000 + 41 6.732961 -0.000000 + 42 6.732961 -0.000000 + 43 6.732961 -0.000000 + 44 8.212508 -0.000000 + 45 8.212508 -0.000000 + 46 8.212508 -0.000000 + + correction force for each atom along direction 1 is 0.000000 + correction force for each atom along direction 2 is 0.000000 + correction force for each atom along direction 3 is 0.000000 +------------------------------------------------------------------------------------------ + TOTAL-FORCE (eV/Angstrom) +------------------------------------------------------------------------------------------ + Ga1 0.0000008385 -0.0000006079 -0.0000004176 + Ga2 0.0000008385 0.0000008148 0.0000011252 + Ga3 -0.0000006113 -0.0000006079 0.0000011252 + Ga4 -0.0000006113 0.0000008148 -0.0000004176 + As1 0.0000000000 0.0000000000 -0.0000003538 + As2 0.0000000000 0.0000000000 -0.0000003538 + As3 0.0000000000 0.0000000000 -0.0000003538 + As4 0.0000000000 0.0000000000 -0.0000003538 +------------------------------------------------------------------------------------------ + +---------------------------------------------------------------- + TOTAL-STRESS (KBAR) +---------------------------------------------------------------- + 28.7895619386 -0.0000005856 -0.0000001529 + -0.0000005856 28.7895619371 0.0000000846 + -0.0000001529 0.0000000846 28.7895622695 +---------------------------------------------------------------- + TOTAL-PRESSURE: 28.789562 KBAR + + + Largest gradient in force is 0.000001 eV/A. + Threshold is 0.050000 eV/A. + + Largest gradient in stress is 28.789562 kbar. + Threshold is 0.500000 kbar. + + Relaxation is not converged yet! +DIRECT COORDINATES + atom x y z mag vx vy vz +taud_Ga1 0.0000000081 0.9999999941 0.9999999959 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga2 0.0000000081 0.5000000079 0.5000000109 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga3 0.4999999941 0.9999999941 0.5000000109 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_Ga4 0.4999999941 0.5000000079 0.9999999959 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As1 0.2499999989 0.2499999990 0.2499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As2 0.2499999989 0.7499999990 0.7499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As3 0.7499999989 0.2499999990 0.7499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 +taud_As4 0.7499999989 0.7499999990 0.2499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 + + + + Volume (Bohr^3) = 1677.843321 + Volume (A^3) = 248.630431 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +6.288117 -0.000000 -0.000000 + -0.000000 +6.288117 +0.000000 + -0.000000 +0.000000 +6.288117 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.159030 +0.000000 +0.000000 + +0.000000 +0.159030 -0.000000 + +0.000000 -0.000000 +0.159030 + DONE : SETUP UNITCELL Time : 18.627632 (SEC) + + + + -------------------------------------------- + !FINAL_ETOT_IS -9146.9275460087646934 eV + -------------------------------------------- + + +TIME STATISTICS +---------------------------------------------------------------------------------------- + CLASS_NAME NAME TIME/s CALLS AVG/s PER/% +---------------------------------------------------------------------------------------- + total 18.67 45 0.41 100.00 + Driver reading 0.13 1 0.13 0.67 + Input_Conv Convert 0.00 1 0.00 0.00 + Driver driver_line 18.54 1 18.54 99.33 + UnitCell check_tau 0.00 1 0.00 0.00 + ESolver_KS_LCAO before_all_runners 0.87 1 0.87 4.65 + PW_Basis_Sup setuptransform 0.01 1 0.01 0.05 + PW_Basis_Sup distributeg 0.00 1 0.00 0.01 + mymath heapsort 0.01 7 0.00 0.04 + Charge_Mixing init_mixing 0.00 1 0.00 0.00 + PW_Basis_K setuptransform 0.00 1 0.00 0.01 + PW_Basis_K distributeg 0.00 1 0.00 0.01 + PW_Basis setup_struc_factor 0.01 5 0.00 0.08 + NOrbital_Lm extra_uniform 0.08 12 0.01 0.41 + Mathzone_Add1 SplineD2 0.00 12 0.00 0.00 + Mathzone_Add1 Cubic_Spline_Interpolation 0.01 12 0.00 0.03 + Mathzone_Add1 Uni_Deriv_Phi 0.07 12 0.01 0.36 + ppcell_vl init_vloc 0.19 5 0.04 1.04 + Ions opt_ions 17.61 1 17.61 94.33 + ESolver_KS_LCAO runner 13.33 5 2.67 71.39 + ESolver_KS_LCAO before_scf 0.82 5 0.16 4.38 + atom_arrange search 0.00 5 0.00 0.00 + atom_arrange grid_d.init 0.00 5 0.00 0.00 + Grid Construct_Adjacent_expand 0.00 5 0.00 0.00 + Grid Construct_Adjacent_expand_periodic 0.00 40 0.00 0.00 + Grid_Technique init 0.11 5 0.02 0.58 + Grid_BigCell grid_expansion_index 0.03 10 0.00 0.16 + Grid_Driver Find_atom 0.00 400 0.00 0.01 + Record_adj for_2d 0.00 5 0.00 0.00 + LCAO_domain grid_prepare 0.00 5 0.00 0.00 + OverlapNew initialize_SR 0.00 5 0.00 0.01 + EkineticNew initialize_HR 0.00 5 0.00 0.00 + NonlocalNew initialize_HR 0.00 5 0.00 0.02 + Veff initialize_HR 0.00 5 0.00 0.00 + Charge set_rho_core 0.21 5 0.04 1.12 + PW_Basis_Sup recip2real 0.20 371 0.00 1.09 + PW_Basis_Sup gathers_scatterp 0.09 371 0.00 0.50 + Charge atomic_rho 0.41 10 0.04 2.22 + Potential init_pot 0.09 5 0.02 0.49 + Potential update_from_charge 0.87 51 0.02 4.66 + Potential cal_fixed_v 0.00 5 0.00 0.02 + PotLocal cal_fixed_v 0.00 5 0.00 0.02 + Potential cal_v_eff 0.86 51 0.02 4.63 + H_Hartree_pw v_hartree 0.07 51 0.00 0.38 + PW_Basis_Sup real2recip 0.22 437 0.00 1.15 + PW_Basis_Sup gatherp_scatters 0.10 437 0.00 0.54 + PotXC cal_v_eff 0.79 51 0.02 4.22 + XC_Functional v_xc 0.94 61 0.02 5.02 + Potential interpolate_vrs 0.00 51 0.00 0.01 + H_Ewald_pw compute_ewald 0.00 5 0.00 0.01 + HSolverLCAO solve 10.32 46 0.22 55.28 + HamiltLCAO updateHk 5.12 46 0.11 27.41 + OperatorLCAO init 4.78 138 0.03 25.63 + OverlapNew calculate_SR 0.13 5 0.03 0.69 + OverlapNew contributeHk 0.00 5 0.00 0.00 + EkineticNew contributeHR 0.13 46 0.00 0.69 + EkineticNew calculate_HR 0.13 5 0.03 0.69 + NonlocalNew contributeHR 0.20 46 0.00 1.09 + NonlocalNew calculate_HR 0.20 5 0.04 1.08 + Veff contributeHR 4.65 46 0.10 24.93 + Gint_interface cal_gint 9.68 97 0.10 51.87 + Gint_interface cal_gint_vlocal 4.35 46 0.09 23.30 + Gint_Tools cal_psir_ylm 2.15 105984 0.00 11.52 + Gint_Gamma transfer_pvpR 0.30 46 0.01 1.61 + OperatorLCAO contributeHk 0.00 46 0.00 0.00 + HSolverLCAO hamiltSolvePsiK 0.33 46 0.01 1.76 + OperatorLCAO get_hs_pointers 0.00 51 0.00 0.00 + DiagoElpa elpa_solve 0.28 46 0.01 1.53 + elecstate cal_dm 0.02 51 0.00 0.13 + psiMulPsiMpi pdgemm 0.02 51 0.00 0.12 + DensityMatrix cal_DMR 0.00 50 0.00 0.00 + ElecStateLCAO psiToRho 4.85 46 0.11 25.98 + Gint transfer_DMR 0.03 46 0.00 0.18 + Gint_interface cal_gint_rho 4.27 46 0.09 22.85 + Charge_Mixing get_drho 0.00 46 0.00 0.02 + Charge mix_rho 0.09 41 0.00 0.50 + Charge Broyden_mixing 0.02 41 0.00 0.12 + ESolver_KS_LCAO after_scf 1.29 5 0.26 6.89 + ESolver_KS_LCAO out_deepks_labels 0.00 5 0.00 0.00 + LCAO_Deepks_Interface out_deepks_labels 6.35 3 2.12 34.00 + ESolver_KS_LCAO cal_force 3.56 5 0.71 19.09 + Force_Stress_LCAO getForceStress 3.56 5 0.71 19.09 + Forces cal_force_loc 0.02 5 0.00 0.09 + Forces cal_force_ew 0.01 5 0.00 0.07 + Forces cal_force_cc 0.31 5 0.06 1.65 + Forces cal_force_scc 0.24 5 0.05 1.27 + Stress_Func stress_loc 0.35 5 0.07 1.89 + Stress_Func stress_har 0.00 5 0.00 0.02 + Stress_Func stress_ewa 0.01 5 0.00 0.08 + Stress_Func stress_cc 0.64 5 0.13 3.41 + Stress_Func stress_gga 0.05 5 0.01 0.27 + Force_LCAO ftable 1.39 5 0.28 7.44 + Force_LCAO allocate 0.28 5 0.06 1.52 + LCAO_domain build_ST_new 0.28 10 0.03 1.52 + Force_LCAO cal_pulay_fs_center2 0.00 10 0.00 0.00 + Gint_interface cal_gint_force 1.07 5 0.21 5.71 + Gint_Tools cal_dpsir_ylm 0.37 5760 0.00 1.99 + Gint_Tools cal_dpsirr_ylm 0.09 5760 0.00 0.46 + NonlocalNew cal_force_stress 0.54 5 0.11 2.90 + ESolver_KS_LCAO cal_stress 0.00 5 0.00 0.00 + Charge_Extra extrapolate_charge 0.18 4 0.04 0.94 + ESolver_KS_LCAO after_all_runners 0.00 1 0.00 0.00 +---------------------------------------------------------------------------------------- + + + NAME-------------------------|MEMORY(MB)-------- + total 248.6383 + TwoCenterTable: Kinetic 44.3177 + TwoCenterTable: Overlap 44.3177 + TwoCenterTable: Nonlocal 44.0438 + GT::ind_bigcell 13.8538 + GT::in_this_processor 13.8538 + GT::index2normal 13.8538 + GT::index2ucell 13.8538 + meshball_pos 10.7289 + SF::strucFac 5.2961 + GT::bigcell_on_processor 3.4635 + Gint::hRGint 3.0316 + Gint::DMRGint 3.0316 + Chg::rho 2.8477 + Chg::rho_save 2.8477 + Chg::rho_core 2.8477 + Pot::veff_fix 2.8477 + Pot::veff 2.8477 + Pot::veff_smooth 2.8477 + HamiltLCAO::sR 2.4377 + Stress::dSH_GO 2.1152 + RealGauntTable 1.8887 + index_ball 1.7881 + Chg::rhog 1.3240 + Chg::rhog_save 1.3240 + Chg::rhog_core 1.3240 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Wed Mar 18 16:53:20 2026 + Finish Time : Wed Mar 18 16:53:39 2026 + Total Time : 0 h 0 mins 19 secs diff --git a/tests/abacus.relax.readFromSTRUIOND/STRU b/tests/abacus.relax.readFromSTRUIOND/STRU new file mode 100644 index 000000000..359d05598 --- /dev/null +++ b/tests/abacus.relax.readFromSTRUIOND/STRU @@ -0,0 +1,34 @@ +ATOMIC_SPECIES +Ga 69.723000 Ga.upf +As 74.921600 As.PD04.PBE.UPF + +NUMERICAL_ORBITAL +Ga_gga_7au_100Ry_2s2p2d1f.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889716 + +LATTICE_VECTORS + 5.75018000000 0.00000000000 0.00000000000 + 0.00000000000 5.75018000000 0.00000000000 + 0.00000000000 0.00000000000 5.75018000000 + +ATOMIC_POSITIONS +Direct + +Ga +0.000000 +4 + 0.00000000000 0.00000000000 0.00000000000 1 1 1 + 0.00000000000 0.50000000000 0.50000000000 1 1 1 + 0.50000000000 0.00000000000 0.50000000000 1 1 1 + 0.50000000000 0.50000000000 0.00000000000 1 1 1 + +As +0.000000 +4 + 0.25000000000 0.25000000000 0.25000000000 1 1 1 + 0.25000000000 0.75000000000 0.75000000000 1 1 1 + 0.75000000000 0.25000000000 0.75000000000 1 1 1 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09:31:55 +0000 Subject: [PATCH 2/9] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpdata/abacus/relax.py | 35 ++++++++++++++++++++++------------- tests/test_abacus_relax.py | 9 +++++---- 2 files changed, 27 insertions(+), 17 deletions(-) diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py index 31bfdb46a..0d5f52436 100644 --- a/dpdata/abacus/relax.py +++ b/dpdata/abacus/relax.py @@ -1,6 +1,7 @@ from __future__ import annotations -import os, glob +import glob +import os import numpy as np @@ -30,15 +31,17 @@ def get_log_file(fname, inlines): logf = os.path.join(fname, f"OUT.{suffix}/running_{calculation}.log") return logf + def get_relax_stru_files(output_dir): """Find the STRU files in the output directory. Args: output_dir (str): output directory - - returns: + + Returns + ------- strus: list of STRU files - + example: ["STRU_ION1_D", "STRU_ION2_D"] """ @@ -120,19 +123,20 @@ def get_coords_from_log(loglines, natoms, stru_files=[]): # we should read cell and coord from STRU_ION*_D files if len(energy) > 1 and len(coords) == 1: # the energies of all structrues are collected, but coords have only the first structure - if len(stru_files) > 1: # if stru_files are not only STRU_ION_D + if len(stru_files) > 1: # if stru_files are not only STRU_ION_D stru_file_name = [os.path.basename(i) for i in stru_files] - coords = coords[:1] + [np.nan for i in range(len(energy)-1)] - coord_direct = coord_direct[:1] + [False for i in range(len(energy)-1)] - cells = cells[:1] + [np.nan for i in range(len(energy)-1)] + coords = coords[:1] + [np.nan for i in range(len(energy) - 1)] + coord_direct = coord_direct[:1] + [False for i in range(len(energy) - 1)] + cells = cells[:1] + [np.nan for i in range(len(energy) - 1)] for iframe in range(1, len(energy)): if f"STRU_ION{iframe}_D" in stru_file_name: # read the structure from STRU_ION*_D - stru_data = get_frame_from_stru(stru_files[stru_file_name.index(f"STRU_ION{iframe}_D")]) + stru_data = get_frame_from_stru( + stru_files[stru_file_name.index(f"STRU_ION{iframe}_D")] + ) coords[iframe] = stru_data["coords"][0] cells[iframe] = stru_data["cells"][0] - force = collect_force(loglines) stress = collect_stress(loglines) @@ -165,7 +169,11 @@ def get_coords_from_log(loglines, natoms, stru_files=[]): # delete structures whose energy is np.nan for i in range(minl): - if np.isnan(energy[i - minl]) or np.any(np.isnan(coords[i - minl])) or np.any(np.isnan(cells[i - minl])): + if ( + np.isnan(energy[i - minl]) + or np.any(np.isnan(coords[i - minl])) + or np.any(np.isnan(cells[i - minl])) + ): del energy[i - minl] del coords[i - minl] del cells[i - minl] @@ -225,8 +233,9 @@ def get_frame(fname): relax_stru_files = get_relax_stru_files(os.path.dirname(logf)) - energy, cells, coords, force, stress, virial = get_coords_from_log(lines, natoms, stru_files=relax_stru_files) - + energy, cells, coords, force, stress, virial = get_coords_from_log( + lines, natoms, stru_files=relax_stru_files + ) magmom, magforce = get_mag_force(lines) diff --git a/tests/test_abacus_relax.py b/tests/test_abacus_relax.py index d3146c316..51526b225 100644 --- a/tests/test_abacus_relax.py +++ b/tests/test_abacus_relax.py @@ -187,13 +187,16 @@ def tearDown(self): if os.path.isfile("abacus.relax/STRU"): os.remove("abacus.relax/STRU") + class TestABACUSRelaxReadFromSTRUIOND(unittest.TestCase): # Since ABACUS v3.4.1, the output format of force and stress has been changed. def setUp(self): - self.system = dpdata.LabeledSystem("abacus.relax.readFromSTRUIOND", fmt="abacus/relax") + self.system = dpdata.LabeledSystem( + "abacus.relax.readFromSTRUIOND", fmt="abacus/relax" + ) # write results - #for key in ["energies", "cells", "coords", "forces", "stress", "virials"]: + # for key in ["energies", "cells", "coords", "forces", "stress", "virials"]: # np.save(f"abacus.relax.readFromSTRUIOND/{key}.npy", self.system.data[key]) def test_results(self): @@ -203,8 +206,6 @@ def test_results(self): np.load(f"abacus.relax.readFromSTRUIOND/{key}.npy"), decimal=8, ) - - if __name__ == "__main__": From e3ae51c4eda8b8c35a77c64e527f943568eb828d Mon Sep 17 00:00:00 2001 From: root Date: Wed, 18 Mar 2026 17:54:12 +0800 Subject: [PATCH 3/9] fix the bug of unit of cell/coord --- dpdata/abacus/relax.py | 12 ++++-------- 1 file changed, 4 insertions(+), 8 deletions(-) diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py index 31bfdb46a..b10018484 100644 --- a/dpdata/abacus/relax.py +++ b/dpdata/abacus/relax.py @@ -45,7 +45,7 @@ def get_relax_stru_files(output_dir): return glob.glob(os.path.join(output_dir, "STRU_ION*_D")) -def get_coords_from_log(loglines, natoms, stru_files=[]): +def get_coords_from_log(loglines, natoms, stru_files=None): """NOTICE: unit of coords and cells is Angstrom order: coordinate @@ -86,7 +86,7 @@ def get_coords_from_log(loglines, natoms, stru_files=[]): coord_direct.append(False) for k in range(2, 2 + natoms): coords[-1].append( - list(map(lambda x: float(x) * a0, loglines[i + k].split()[1:4])) + list(map(lambda x: float(x) * a0 * bohr2ang, loglines[i + k].split()[1:4])) ) else: assert False, "Unrecongnized coordinate type, %s, line:%d" % ( # noqa: UP031 @@ -105,7 +105,7 @@ def get_coords_from_log(loglines, natoms, stru_files=[]): cells.append([]) for k in range(1, 4): cells[-1].append( - list(map(lambda x: float(x) * a0, loglines[i + k].split()[0:3])) + list(map(lambda x: float(x) * a0 * bohr2ang, loglines[i + k].split()[0:3])) ) elif line[1:14] == "final etot is" or "#TOTAL ENERGY#" in line: @@ -120,7 +120,7 @@ def get_coords_from_log(loglines, natoms, stru_files=[]): # we should read cell and coord from STRU_ION*_D files if len(energy) > 1 and len(coords) == 1: # the energies of all structrues are collected, but coords have only the first structure - if len(stru_files) > 1: # if stru_files are not only STRU_ION_D + if stru_files is not None and len(stru_files) > 1: # if stru_files are not only STRU_ION_D stru_file_name = [os.path.basename(i) for i in stru_files] coords = coords[:1] + [np.nan for i in range(len(energy)-1)] coord_direct = coord_direct[:1] + [False for i in range(len(energy)-1)] @@ -186,10 +186,6 @@ def get_coords_from_log(loglines, natoms, stru_files=[]): if coord_direct[i]: coords[i] = coords[i].dot(cells[i]) - # transfer bohrium to angstrom - cells *= bohr2ang - coords *= bohr2ang - if len(stress) > 0: virial = np.zeros([len(cells), 3, 3]) for i in range(len(cells)): From 2168483acdc84af632de3cadd04eadac7e7b812a Mon Sep 17 00:00:00 2001 From: root Date: Wed, 18 Mar 2026 18:00:56 +0800 Subject: [PATCH 4/9] update coords.npy --- .../abacus.relax.readFromSTRUIOND/coords.npy | Bin 1088 -> 1088 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/tests/abacus.relax.readFromSTRUIOND/coords.npy b/tests/abacus.relax.readFromSTRUIOND/coords.npy index 612c5dc29004bf9ddb919f05d895fb77e9f5f284..3411328727e298f12d2b48c3b3e624dc32cc44bb 100644 GIT binary patch delta 62 qcmX@Wae!mP0Y<}{3|eOn-x72{r^~~7Q=`s(w?`Mhx%nfbKNA3hb{x Date: Wed, 18 Mar 2026 10:09:13 +0000 Subject: [PATCH 5/9] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpdata/abacus/relax.py | 18 +++++++++++++++--- 1 file changed, 15 insertions(+), 3 deletions(-) diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py index 358d5333e..b65005512 100644 --- a/dpdata/abacus/relax.py +++ b/dpdata/abacus/relax.py @@ -89,7 +89,12 @@ def get_coords_from_log(loglines, natoms, stru_files=None): coord_direct.append(False) for k in range(2, 2 + natoms): coords[-1].append( - list(map(lambda x: float(x) * a0 * bohr2ang, loglines[i + k].split()[1:4])) + list( + map( + lambda x: float(x) * a0 * bohr2ang, + loglines[i + k].split()[1:4], + ) + ) ) else: assert False, "Unrecongnized coordinate type, %s, line:%d" % ( # noqa: UP031 @@ -108,7 +113,12 @@ def get_coords_from_log(loglines, natoms, stru_files=None): cells.append([]) for k in range(1, 4): cells[-1].append( - list(map(lambda x: float(x) * a0 * bohr2ang, loglines[i + k].split()[0:3])) + list( + map( + lambda x: float(x) * a0 * bohr2ang, + loglines[i + k].split()[0:3], + ) + ) ) elif line[1:14] == "final etot is" or "#TOTAL ENERGY#" in line: @@ -123,7 +133,9 @@ def get_coords_from_log(loglines, natoms, stru_files=None): # we should read cell and coord from STRU_ION*_D files if len(energy) > 1 and len(coords) == 1: # the energies of all structrues are collected, but coords have only the first structure - if stru_files is not None and len(stru_files) > 1: # if stru_files are not only STRU_ION_D + if ( + stru_files is not None and len(stru_files) > 1 + ): # if stru_files are not only STRU_ION_D stru_file_name = [os.path.basename(i) for i in stru_files] coords = coords[:1] + [np.nan for i in range(len(energy) - 1)] coord_direct = coord_direct[:1] + [False for i in range(len(energy) - 1)] From 2840ebb8756ed592df8cc9bba796b30f2d75da68 Mon Sep 17 00:00:00 2001 From: root Date: Mon, 23 Mar 2026 14:00:17 +0800 Subject: [PATCH 6/9] install specified lmdb version for different python version --- pyproject.toml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 683001bb9..e9867a0cf 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,7 +24,8 @@ dependencies = [ 'scipy', 'h5py', 'wcmatch', - 'lmdb', + 'lmdb>=0.98,<1; python_version < "3.9"', + 'lmdb; python_version >= "3.9"', 'msgpack-numpy', 'importlib_metadata>=1.4; python_version < "3.8"', 'typing_extensions; python_version < "3.8"', From d0f691ec9f256677edda2b24fd75d8af81a5e27f Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 23 Mar 2026 06:02:02 +0000 Subject: [PATCH 7/9] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpdata/abacus/relax.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py index b65005512..db60412b8 100644 --- a/dpdata/abacus/relax.py +++ b/dpdata/abacus/relax.py @@ -40,8 +40,7 @@ def get_relax_stru_files(output_dir): Returns ------- - strus: list of STRU files - + strus: list of STRU files example: ["STRU_ION1_D", "STRU_ION2_D"] """ From a34b9c8714000a9693d9d942eb6d770f8ff47f7e Mon Sep 17 00:00:00 2001 From: root Date: Mon, 23 Mar 2026 14:42:18 +0800 Subject: [PATCH 8/9] fix example --- tests/abacus.relax.readFromSTRUIOND/INPUT | 2 +- tests/abacus.relax.readFromSTRUIOND/KPT | 4 - .../OUT.ABACUS/STRU_ION1_D | 6 +- .../OUT.ABACUS/STRU_ION2_D | 22 +- .../OUT.ABACUS/STRU_ION3_D | 22 +- .../OUT.ABACUS/STRU_ION4_D | 34 - .../OUT.ABACUS/STRU_ION5_D | 34 - .../OUT.ABACUS/STRU_ION_D | 22 +- .../OUT.ABACUS/running_cell-relax.log | 1528 ++++------------- tests/abacus.relax.readFromSTRUIOND/cells.npy | Bin 488 -> 344 bytes .../abacus.relax.readFromSTRUIOND/coords.npy | Bin 1088 -> 704 bytes .../energies.npy | Bin 168 -> 152 bytes .../abacus.relax.readFromSTRUIOND/forces.npy | Bin 1088 -> 704 bytes .../abacus.relax.readFromSTRUIOND/stress.npy | Bin 488 -> 344 bytes .../abacus.relax.readFromSTRUIOND/virials.npy | Bin 488 -> 344 bytes 15 files changed, 379 insertions(+), 1295 deletions(-) delete mode 100644 tests/abacus.relax.readFromSTRUIOND/KPT delete mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D delete mode 100644 tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D diff --git a/tests/abacus.relax.readFromSTRUIOND/INPUT b/tests/abacus.relax.readFromSTRUIOND/INPUT index fbd0e28e0..4a27a1a99 100644 --- a/tests/abacus.relax.readFromSTRUIOND/INPUT +++ b/tests/abacus.relax.readFromSTRUIOND/INPUT @@ -15,7 +15,7 @@ ecutwfc 100 # Rydberg, in lcao is for grid density scf_thr 1e-7 # Rydberg scf_nmax 100 #printe 300 # default eq scf_nmax -relax_nmax 30 +relax_nmax 3 relax_method bfgs_trad # cg/bfgs/bfgs_trad/sd/"fire" force_thr_ev 0.05 # stress_thr 1 # GPa diff --git a/tests/abacus.relax.readFromSTRUIOND/KPT b/tests/abacus.relax.readFromSTRUIOND/KPT deleted file mode 100644 index c289c0158..000000000 --- a/tests/abacus.relax.readFromSTRUIOND/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Gamma -1 1 1 0 0 0 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D index 96c9d7154..43d90d7a8 100644 --- a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION1_D @@ -10,9 +10,9 @@ LATTICE_CONSTANT 1.8897160000 LATTICE_VECTORS - 5.9515362652 -0.0000000000 0.0000000000 - -0.0000000000 5.9515362652 -0.0000000000 - 0.0000000000 -0.0000000000 5.9515362652 + 5.7532352224 -0.0000000000 0.0000000000 + -0.0000000000 5.7532352224 -0.0000000000 + 0.0000000000 -0.0000000000 5.7532352224 ATOMIC_POSITIONS Direct diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D index 7b9b2e6ea..cb4ddcf26 100644 --- a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION2_D @@ -10,9 +10,9 @@ LATTICE_CONSTANT 1.8897160000 LATTICE_VECTORS - 6.5556050607 -0.0000000000 0.0000000000 - -0.0000000000 6.5556050607 -0.0000000000 - 0.0000000000 -0.0000000000 6.5556050607 + 5.7532858910 -0.0000000000 0.0000000000 + -0.0000000000 5.7532858910 -0.0000000000 + 0.0000000000 -0.0000000000 5.7532858910 ATOMIC_POSITIONS Direct @@ -20,15 +20,15 @@ Direct Ga #label 0.0000 #magnetism 4 #number of atoms - 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 - 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 - 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 - 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + 0.0000000001 1.0000000000 0.0000000001 m 1 1 1 + 0.0000000001 0.5000000000 0.5000000001 m 1 1 1 + 0.5000000001 1.0000000000 0.5000000001 m 1 1 1 + 0.5000000001 0.5000000000 0.0000000001 m 1 1 1 As #label 0.0000 #magnetism 4 #number of atoms - 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 - 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 - 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 - 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 + 0.2499999999 0.2500000000 0.2499999999 m 1 1 1 + 0.2499999999 0.7500000000 0.7499999999 m 1 1 1 + 0.7499999999 0.2500000000 0.7499999999 m 1 1 1 + 0.7499999999 0.7500000000 0.2499999999 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D index 303f76a7f..cb4ddcf26 100644 --- a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION3_D @@ -10,9 +10,9 @@ LATTICE_CONSTANT 1.8897160000 LATTICE_VECTORS - 6.3401004195 -0.0000000000 0.0000000000 - -0.0000000000 6.3401004195 -0.0000000000 - 0.0000000000 -0.0000000000 6.3401004195 + 5.7532858910 -0.0000000000 0.0000000000 + -0.0000000000 5.7532858910 -0.0000000000 + 0.0000000000 -0.0000000000 5.7532858910 ATOMIC_POSITIONS Direct @@ -20,15 +20,15 @@ Direct Ga #label 0.0000 #magnetism 4 #number of atoms - 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 - 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 - 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 - 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 + 0.0000000001 1.0000000000 0.0000000001 m 1 1 1 + 0.0000000001 0.5000000000 0.5000000001 m 1 1 1 + 0.5000000001 1.0000000000 0.5000000001 m 1 1 1 + 0.5000000001 0.5000000000 0.0000000001 m 1 1 1 As #label 0.0000 #magnetism 4 #number of atoms - 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 - 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 - 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 - 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 + 0.2499999999 0.2500000000 0.2499999999 m 1 1 1 + 0.2499999999 0.7500000000 0.7499999999 m 1 1 1 + 0.7499999999 0.2500000000 0.7499999999 m 1 1 1 + 0.7499999999 0.7500000000 0.2499999999 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D deleted file mode 100644 index 2292e978d..000000000 --- a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION4_D +++ /dev/null @@ -1,34 +0,0 @@ -ATOMIC_SPECIES -Ga 69.7230 Ga.upf upf201 -As 74.9216 As.PD04.PBE.UPF upf201 - -NUMERICAL_ORBITAL -Ga_gga_7au_100Ry_2s2p2d1f.orb -As_gga_8au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.8897160000 - -LATTICE_VECTORS - 6.1458183424 -0.0000000000 0.0000000000 - -0.0000000000 6.1458183424 -0.0000000000 - 0.0000000000 -0.0000000000 6.1458183424 - -ATOMIC_POSITIONS -Direct - -Ga #label -0.0000 #magnetism -4 #number of atoms - 1.0000000000 0.0000000000 1.0000000000 m 1 1 1 - 1.0000000000 0.5000000000 0.5000000000 m 1 1 1 - 0.5000000000 0.0000000000 0.5000000000 m 1 1 1 - 0.5000000000 0.5000000000 1.0000000000 m 1 1 1 - -As #label -0.0000 #magnetism -4 #number of atoms - 0.2500000000 0.2500000000 0.2500000000 m 1 1 1 - 0.2500000000 0.7500000000 0.7500000000 m 1 1 1 - 0.7500000000 0.2500000000 0.7500000000 m 1 1 1 - 0.7500000000 0.7500000000 0.2500000000 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D deleted file mode 100644 index 3ae927561..000000000 --- a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION5_D +++ /dev/null @@ -1,34 +0,0 @@ -ATOMIC_SPECIES -Ga 69.7230 Ga.upf upf201 -As 74.9216 As.PD04.PBE.UPF upf201 - -NUMERICAL_ORBITAL -Ga_gga_7au_100Ry_2s2p2d1f.orb -As_gga_8au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.8897160000 - -LATTICE_VECTORS - 6.2881167169 -0.0000000039 -0.0000000010 - -0.0000000039 6.2881167169 0.0000000005 - -0.0000000010 0.0000000005 6.2881167191 - -ATOMIC_POSITIONS -Direct - -Ga #label -0.0000 #magnetism -4 #number of atoms - 0.0000000081 0.9999999941 0.9999999959 m 1 1 1 - 0.0000000081 0.5000000079 0.5000000109 m 1 1 1 - 0.4999999941 0.9999999941 0.5000000109 m 1 1 1 - 0.4999999941 0.5000000079 0.9999999959 m 1 1 1 - -As #label -0.0000 #magnetism -4 #number of atoms - 0.2499999989 0.2499999990 0.2499999966 m 1 1 1 - 0.2499999989 0.7499999990 0.7499999966 m 1 1 1 - 0.7499999989 0.2499999990 0.7499999966 m 1 1 1 - 0.7499999989 0.7499999990 0.2499999966 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D index 3ae927561..cb4ddcf26 100644 --- a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/STRU_ION_D @@ -10,9 +10,9 @@ LATTICE_CONSTANT 1.8897160000 LATTICE_VECTORS - 6.2881167169 -0.0000000039 -0.0000000010 - -0.0000000039 6.2881167169 0.0000000005 - -0.0000000010 0.0000000005 6.2881167191 + 5.7532858910 -0.0000000000 0.0000000000 + -0.0000000000 5.7532858910 -0.0000000000 + 0.0000000000 -0.0000000000 5.7532858910 ATOMIC_POSITIONS Direct @@ -20,15 +20,15 @@ Direct Ga #label 0.0000 #magnetism 4 #number of atoms - 0.0000000081 0.9999999941 0.9999999959 m 1 1 1 - 0.0000000081 0.5000000079 0.5000000109 m 1 1 1 - 0.4999999941 0.9999999941 0.5000000109 m 1 1 1 - 0.4999999941 0.5000000079 0.9999999959 m 1 1 1 + 0.0000000001 1.0000000000 0.0000000001 m 1 1 1 + 0.0000000001 0.5000000000 0.5000000001 m 1 1 1 + 0.5000000001 1.0000000000 0.5000000001 m 1 1 1 + 0.5000000001 0.5000000000 0.0000000001 m 1 1 1 As #label 0.0000 #magnetism 4 #number of atoms - 0.2499999989 0.2499999990 0.2499999966 m 1 1 1 - 0.2499999989 0.7499999990 0.7499999966 m 1 1 1 - 0.7499999989 0.2499999990 0.7499999966 m 1 1 1 - 0.7499999989 0.7499999990 0.2499999966 m 1 1 1 + 0.2499999999 0.2500000000 0.2499999999 m 1 1 1 + 0.2499999999 0.7500000000 0.7499999999 m 1 1 1 + 0.7499999999 0.2500000000 0.7499999999 m 1 1 1 + 0.7499999999 0.7500000000 0.2499999999 m 1 1 1 diff --git a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log index 21badd96f..a1bbeae10 100644 --- a/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log +++ b/tests/abacus.relax.readFromSTRUIOND/OUT.ABACUS/running_cell-relax.log @@ -9,7 +9,7 @@ https://github.com/deepmodeling/abacus-develop Commit: 8eed91df6 (Fri Mar 28 23:14:54 2025 +0800) - Start Time is Wed Mar 18 16:53:20 2026 + Start Time is Mon Mar 23 14:33:26 2026 ------------------------------------------------------------------------------------ @@ -220,7 +220,7 @@ taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 number of |g| = 937 max |g| = 36.1716 min |g| = 0.0302439 - DONE : SETUP UNITCELL Time : 0.287679 (SEC) + DONE : SETUP UNITCELL Time : 0.18927 (SEC) ----------- Double Check Mixing Parameters Begin ------------ @@ -274,7 +274,7 @@ K-POINTS DIRECT COORDINATES KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT 1 0.00000000 0.00000000 0.00000000 2.0000 - DONE : INIT K-POINTS Time : 0.666801 (SEC) + DONE : INIT K-POINTS Time : 0.316477 (SEC) @@ -321,16 +321,17 @@ K-POINTS DIRECT COORDINATES 16 59 1363 --------------- sum ------------------- 16 949 21823 - DONE : INIT PLANEWAVE Time : 0.669999 (SEC) + DONE : INIT PLANEWAVE Time : 0.319692 (SEC) SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS max number of nonlocal projetors among all species is 6 - DONE : LOCAL POTENTIAL Time : 1.0444 (SEC) + DONE : LOCAL POTENTIAL Time : 0.707542 (SEC) ------------------------------------------- - STEP OF RELAXATION : 1 + RELAX CELL : 1 + RELAX IONS : 1 (in total: 1) ------------------------------------------- @@ -376,7 +377,7 @@ Find the coordinate range of the input atom(unit:lat0). Atom number in sub-FFT-grid = 8 Local orbitals number in sub-FFT-grid = 152 init_chg = atomic - DONE : INIT SCF Time : 1.18957 (SEC) + DONE : INIT SCF Time : 0.937528 (SEC) LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- @@ -654,44 +655,27 @@ eigenvalues were copied to ekb TOTAL-PRESSURE: 47.214678 KBAR - Largest gradient in force is 0.000000 eV/A. - Threshold is 0.050000 eV/A. + Lattice relaxation is not converged yet (threshold is 0.500000 kbar) - Largest gradient in stress is 47.214678 kbar. - Threshold is 0.500000 kbar. - - Relaxation is not converged yet! -DIRECT COORDINATES - atom x y z mag vx vy vz -taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 - - - - Volume (Bohr^3) = 1422.580572 - Volume (A^3) = 210.804440 + Volume (Bohr^3) = 1285.067714 + Volume (A^3) = 190.427161 Lattice vectors: (Cartesian coordinate: in unit of a_0) - +5.951536 -0.000000 +0.000000 - -0.000000 +5.951536 -0.000000 - +0.000000 -0.000000 +5.951536 + +5.753235 -0.000000 +0.000000 + -0.000000 +5.753235 -0.000000 + +0.000000 -0.000000 +5.753235 Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) - +0.168024 +0.000000 -0.000000 - +0.000000 +0.168024 +0.000000 - -0.000000 +0.000000 +0.168024 - DONE : SETUP UNITCELL Time : 5.369671 (SEC) + +0.173815 +0.000000 -0.000000 + +0.000000 +0.173815 +0.000000 + -0.000000 +0.000000 +0.173815 + DONE : SETUP UNITCELL Time : 5.151662 (SEC) ------------------------------------------- - STEP OF RELAXATION : 2 + RELAX CELL : 2 + RELAX IONS : 1 (in total: 2) ------------------------------------------- - DONE : LOCAL POTENTIAL Time : 5.435645 (SEC) + DONE : LOCAL POTENTIAL Time : 5.213968 (SEC) SETUP K-POINTS @@ -710,7 +694,7 @@ K-POINTS DIRECT COORDINATES KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT 1 0.00000000 0.00000000 0.00000000 2.0000 - DONE : INIT K-POINTS Time : 5.435725 (SEC) + DONE : INIT K-POINTS Time : 5.214057 (SEC) NEW-OLD atomic charge density approx. for the potential ! @@ -743,8 +727,8 @@ K-POINTS DIRECT COORDINATES glayer_minus = [ 2, 2, 2 ] Find the coordinate range of the input atom(unit:lat0). - min_tau = [ -10.415, -11.903, -10.415 ] - max_tau = [ 17.855, 16.367, 17.855 ] + min_tau = [ -10.068, -11.506, -10.068 ] + max_tau = [ 17.260, 15.821, 17.260 ] BoxNumber = [ 5, 5, 5 ] SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION @@ -756,7 +740,7 @@ Find the coordinate range of the input atom(unit:lat0). UnitCellTotal = 27 Atom number in sub-FFT-grid = 8 Local orbitals number in sub-FFT-grid = 152 - DONE : INIT SCF Time : 5.567206 (SEC) + DONE : INIT SCF Time : 5.348721 (SEC) LCAO ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- @@ -765,14 +749,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.028151528013 + Density error is 0.000494778156 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2209328799 -9146.0350020416 - E_Harris -669.2710408735 -9105.8996622709 - E_Fermi 0.4255956488 5.7905258679 - E_bandgap 0.1296916638 1.7645456107 + E_KohnSham -672.1389572563 -9144.9196664639 + E_Harris -672.0907714302 -9144.2640646658 + E_Fermi 0.5124757765 6.9725906480 + E_bandgap 0.0131337239 0.1786934807 ---------------------------------------------------------- @@ -782,14 +766,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.008682720499 + Density error is 0.000207961037 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2297017288 -9146.1543083516 - E_Harris -673.2638161903 -9160.2241574129 - E_Fermi 0.4135998737 5.6273149745 - E_bandgap 0.1403567939 1.9096521495 + E_KohnSham -672.1389593107 -9144.9196944155 + E_Harris -672.1752697851 -9145.4137237646 + E_Fermi 0.5123563861 6.9709662582 + E_bandgap 0.0133866784 0.1821351038 ---------------------------------------------------------- @@ -799,14 +783,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.002488199304 + Density error is 0.000088917435 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2308092750 -9146.1693772915 - E_Harris -671.8974989344 -9141.6344574573 - E_Fermi 0.4172449859 5.6769092703 - E_bandgap 0.1365791163 1.8582542092 + E_KohnSham -672.1389605588 -9144.9197113973 + E_Harris -672.1272616860 -9144.7605400661 + E_Fermi 0.5124084225 6.9716742487 + E_bandgap 0.0132470244 0.1802350128 ---------------------------------------------------------- @@ -816,14 +800,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.000273597778 + Density error is 0.000004856963 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2308686221 -9146.1701847493 - E_Harris -672.2267615048 -9146.1143045530 - E_Fermi 0.4165254601 5.6671196192 - E_bandgap 0.1372233639 1.8670196484 + E_KohnSham -672.1389606413 -9144.9197125190 + E_Harris -672.1387915349 -9144.9174117090 + E_Fermi 0.5123921307 6.9714525875 + E_bandgap 0.0132799945 0.1806835943 ---------------------------------------------------------- @@ -833,14 +817,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.000049214932 + Density error is 0.000000760715 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2308689504 -9146.1701892167 - E_Harris -672.2322217669 -9146.1885952299 - E_Fermi 0.4163939450 5.6653302646 - E_bandgap 0.1372846614 1.8678536426 + E_KohnSham -672.1389606413 -9144.9197125201 + E_Harris -672.1389797704 -9144.9199727848 + E_Fermi 0.5123903075 6.9714277826 + E_bandgap 0.0132809758 0.1806969457 ---------------------------------------------------------- @@ -850,112 +834,78 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.000005366883 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2308689542 -9146.1701892683 - E_Harris -672.2311174478 -9146.1735701979 - E_Fermi 0.4163669791 5.6649633750 - E_bandgap 0.1372919961 1.8679534373 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000300090 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2308689542 -9146.1701892690 - E_Harris -672.2308752525 -9146.1702749615 - E_Fermi 0.4163668297 5.6649613421 - E_bandgap 0.1372917083 1.8679495211 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000048420 + Density error is 0.000000092089 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2308689543 -9146.1701892692 - E_KS(sigma->0) -672.2288777145 -9146.1430970627 - E_Harris -672.2308656997 -9146.1701449890 - E_band -23.4049818204 -318.4411143433 - E_one_elec -356.5949613456 -4851.7233523899 - E_Hartree 229.3062969743 3119.8722261313 - E_xc -191.5121178657 -2605.6560390208 - E_Ewald -353.4241129981 -4808.5817473702 - E_entropy(-TS) -0.0059737192 -0.0812766195 + E_KohnSham -672.1389606413 -9144.9197125198 + E_KS(sigma->0) -672.1395433624 -9144.9276408462 + E_Harris -672.1389679236 -9144.9198115997 + E_band -19.8212810493 -269.6823639300 + E_one_elec -335.3881691027 -4563.1901415843 + E_Hartree 220.7459763255 3003.4030886004 + E_xc -191.8926709366 -2610.8337291770 + E_Ewald -365.6058450906 -4974.3227153379 + E_entropy(-TS) 0.0017481631 0.0237849789 E_descf 0.0000000000 0.0000000000 E_exx 0.0000000000 0.0000000000 - E_Fermi 0.4163669122 5.6649624643 - E_bandgap 0.1372917186 1.8679496614 + E_Fermi 0.5123899323 6.9714226767 + E_bandgap 0.0132809761 0.1806969495 ---------------------------------------------------------- charge density convergence is achieved - final etot is -9146.17018926916 eV - EFERMI = 5.66496246431 eV + final etot is -9144.91971251984 eV + EFERMI = 6.97142267667 eV STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) - 1 -8.878786 2.000000 - 2 -8.878786 2.000000 - 3 -8.878786 2.000000 - 4 -8.814695 2.000000 - 5 -8.814695 2.000000 - 6 -8.814695 2.000000 - 7 -8.784889 2.000000 - 8 -8.784889 2.000000 - 9 -8.784889 2.000000 - 10 -8.784889 2.000000 - 11 -8.784889 2.000000 - 12 -8.784889 2.000000 - 13 -8.784223 2.000000 - 14 -8.784223 2.000000 - 15 -8.784223 2.000000 - 16 -8.770637 2.000000 - 17 -8.770637 2.000000 - 18 -8.761685 2.000000 - 19 -8.761685 2.000000 - 20 -8.761685 2.000000 - 21 -6.078591 2.000000 - 22 -4.171737 2.000000 - 23 -4.171737 2.000000 - 24 -4.171737 2.000000 - 25 -0.567511 2.000000 - 26 -0.567511 2.000000 - 27 -0.567511 2.000000 - 28 3.418518 2.000000 - 29 3.418518 2.000000 - 30 3.418518 2.000000 - 31 3.418518 2.000000 - 32 3.418518 2.000000 - 33 3.418518 2.000000 - 34 5.247359 2.000001 - 35 5.643041 1.333333 - 36 5.643041 1.333333 - 37 5.643041 1.333333 - 38 7.510991 -0.000000 - 39 7.510991 -0.000000 - 40 7.510991 -0.000000 - 41 7.561191 -0.000000 - 42 7.561191 -0.000000 - 43 7.561191 -0.000000 - 44 9.252853 -0.000000 - 45 9.252853 -0.000000 - 46 9.252853 -0.000000 + 1 -8.422875 2.000000 + 2 -8.422875 2.000000 + 3 -8.422875 2.000000 + 4 -8.349076 2.000000 + 5 -8.349076 2.000000 + 6 -8.349076 2.000000 + 7 -8.315606 2.000000 + 8 -8.315606 2.000000 + 9 -8.315606 2.000000 + 10 -8.310036 2.000000 + 11 -8.310036 2.000000 + 12 -8.310036 2.000000 + 13 -8.310036 2.000000 + 14 -8.310036 2.000000 + 15 -8.310036 2.000000 + 16 -8.296912 2.000000 + 17 -8.296912 2.000000 + 18 -8.285258 2.000000 + 19 -8.285258 2.000000 + 20 -8.285258 2.000000 + 21 -5.493593 2.000000 + 22 -3.128721 2.000000 + 23 -3.128721 2.000000 + 24 -3.128721 2.000000 + 25 0.070537 2.000000 + 26 0.070537 2.000000 + 27 0.070537 2.000000 + 28 4.292900 2.000000 + 29 4.292900 2.000000 + 30 4.292900 2.000000 + 31 4.292900 2.000000 + 32 4.292900 2.000000 + 33 4.292900 2.000000 + 34 6.880441 1.997329 + 35 6.880441 1.997329 + 36 6.880441 1.997329 + 37 7.061138 0.008013 + 38 8.483079 -0.000000 + 39 8.483079 -0.000000 + 40 8.483079 -0.000000 + 41 8.610565 -0.000000 + 42 8.610565 -0.000000 + 43 8.610565 -0.000000 + 44 10.371891 -0.000000 + 45 10.371891 -0.000000 + 46 10.371891 -0.000000 correction force for each atom along direction 1 is 0.000000 correction force for each atom along direction 2 is -0.000000 @@ -963,64 +913,47 @@ eigenvalues were copied to ekb ------------------------------------------------------------------------------------------ TOTAL-FORCE (eV/Angstrom) ------------------------------------------------------------------------------------------ - Ga1 0.0000010598 0.0000000000 0.0000032646 - Ga2 0.0000010598 0.0000000000 0.0000032647 - Ga3 0.0000010597 0.0000000000 0.0000032647 - Ga4 0.0000010597 0.0000000000 0.0000032646 - As1 -0.0000010597 0.0000000000 -0.0000032646 - As2 -0.0000010597 0.0000000000 -0.0000032646 - As3 -0.0000010597 0.0000000000 -0.0000032646 - As4 -0.0000010597 0.0000000000 -0.0000032646 + Ga1 0.0000000000 0.0000000000 0.0000000000 + Ga2 0.0000000000 0.0000000000 0.0000000000 + Ga3 0.0000000000 0.0000000000 0.0000000000 + Ga4 0.0000000000 0.0000000000 0.0000000000 + As1 0.0000000000 0.0000000000 0.0000000000 + As2 0.0000000000 0.0000000000 0.0000000000 + As3 0.0000000000 0.0000000000 0.0000000000 + As4 0.0000000000 0.0000000000 0.0000000000 ------------------------------------------------------------------------------------------ ---------------------------------------------------------------- TOTAL-STRESS (KBAR) ---------------------------------------------------------------- - 89.5870027141 -0.0000061354 0.0000000342 - -0.0000061354 89.5870027255 -0.0000018451 - 0.0000000342 -0.0000018451 89.5870027142 + 47.9236037980 0.0000002843 -0.0000000114 + 0.0000002843 47.9236037981 0.0000003585 + -0.0000000114 0.0000003585 47.9236037978 ---------------------------------------------------------------- - TOTAL-PRESSURE: 89.587003 KBAR - - - Largest gradient in force is 0.000003 eV/A. - Threshold is 0.050000 eV/A. - - Largest gradient in stress is 89.587003 kbar. - Threshold is 0.500000 kbar. - - Relaxation is not converged yet! -DIRECT COORDINATES - atom x y z mag vx vy vz -taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 + TOTAL-PRESSURE: 47.923604 KBAR + Lattice relaxation is not converged yet (threshold is 0.500000 kbar) - Volume (Bohr^3) = 1901.200702 - Volume (A^3) = 281.728541 + Volume (Bohr^3) = 1285.101667 + Volume (A^3) = 190.432192 Lattice vectors: (Cartesian coordinate: in unit of a_0) - +6.555605 -0.000000 +0.000000 - -0.000000 +6.555605 -0.000000 - +0.000000 -0.000000 +6.555605 + +5.753286 -0.000000 +0.000000 + -0.000000 +5.753286 -0.000000 + +0.000000 -0.000000 +5.753286 Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) - +0.152541 +0.000000 -0.000000 - +0.000000 +0.152541 +0.000000 - -0.000000 +0.000000 +0.152541 - DONE : SETUP UNITCELL Time : 8.658581 (SEC) + +0.173814 +0.000000 -0.000000 + +0.000000 +0.173814 +0.000000 + -0.000000 +0.000000 +0.173814 + DONE : SETUP UNITCELL Time : 8.107553 (SEC) ------------------------------------------- - STEP OF RELAXATION : 3 + RELAX CELL : 3 + RELAX IONS : 1 (in total: 3) ------------------------------------------- - DONE : LOCAL POTENTIAL Time : 9.267121 (SEC) + DONE : LOCAL POTENTIAL Time : 8.530907 (SEC) SETUP K-POINTS @@ -1039,7 +972,7 @@ K-POINTS DIRECT COORDINATES KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT 1 0.00000000 0.00000000 0.00000000 2.0000 - DONE : INIT K-POINTS Time : 9.267201 (SEC) + DONE : INIT K-POINTS Time : 8.530984 (SEC) first order charge density extrapolation ! @@ -1072,20 +1005,20 @@ K-POINTS DIRECT COORDINATES glayer_minus = [ 2, 2, 2 ] Find the coordinate range of the input atom(unit:lat0). - min_tau = [ -11.472, -13.111, -11.472 ] - max_tau = [ 19.667, 18.028, 19.667 ] + min_tau = [ -11.507, -10.068, -11.507 ] + max_tau = [ 15.822, 17.260, 15.822 ] BoxNumber = [ 5, 5, 5 ] SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION real space grid = [ 72, 72, 72 ] big cell numbers in grid = [ 24, 24, 24 ] meshcell numbers in big cell = [ 3, 3, 3 ] - extended fft grid = [ 16, 16, 16 ] - dimension of extened grid = [ 57, 57, 57 ] + extended fft grid = [ 18, 18, 18 ] + dimension of extened grid = [ 61, 61, 61 ] UnitCellTotal = 27 Atom number in sub-FFT-grid = 8 Local orbitals number in sub-FFT-grid = 152 - DONE : INIT SCF Time : 9.391946 (SEC) + DONE : INIT SCF Time : 8.662501 (SEC) LCAO ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- @@ -1094,14 +1027,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.031083819354 + Density error is 0.000482490022 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2529387699 -9146.4704645154 - E_Harris -675.9587809220 -9196.8910336730 - E_Fermi 0.2183952316 2.9714195652 - E_bandgap 0.1285287001 1.7487226778 + E_KohnSham -672.1389686240 -9144.9198211291 + E_Harris -672.1858832808 -9145.5581277819 + E_Fermi 0.5122769885 6.9698859979 + E_bandgap 0.0134129183 0.1824921158 ---------------------------------------------------------- @@ -1111,14 +1044,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.010618776733 + Density error is 0.000201921463 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2608401850 -9146.5779687835 - E_Harris -671.6134837252 -9137.7702322926 - E_Fermi 0.2256764743 3.0704859555 - E_bandgap 0.1203276786 1.6371420561 + E_KohnSham -672.1389705466 -9144.9198472885 + E_Harris -672.1037179578 -9144.4402112108 + E_Fermi 0.5123939613 6.9714774951 + E_bandgap 0.0131665199 0.1791396935 ---------------------------------------------------------- @@ -1128,14 +1061,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.004026191278 + Density error is 0.000088837107 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2623249281 -9146.5981697497 - E_Harris -672.9144902583 -9155.4713342782 - E_Fermi 0.2174469482 2.9585175086 - E_bandgap 0.1239797790 1.6868314312 + E_KohnSham -672.1389717339 -9144.9198634425 + E_Harris -672.1506295364 -9145.0784759818 + E_Fermi 0.5123438413 6.9707955775 + E_bandgap 0.0133023413 0.1809876384 ---------------------------------------------------------- @@ -1145,14 +1078,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.000358660268 + Density error is 0.000004735732 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2625522097 -9146.6012620741 - E_Harris -672.2797738459 -9146.8355744555 - E_Fermi 0.2186191297 2.9744658560 - E_bandgap 0.1228580761 1.6715698797 + E_KohnSham -672.1389718152 -9144.9198645486 + E_Harris -672.1391429818 -9144.9221933892 + E_Fermi 0.5123599920 6.9710153182 + E_bandgap 0.0132694357 0.1805399350 ---------------------------------------------------------- @@ -1162,14 +1095,14 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.000107526969 + Density error is 0.000000727867 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2625521159 -9146.6012607983 - E_Harris -672.2676196813 -9146.6702085627 - E_Fermi 0.2185796585 2.9739288229 - E_bandgap 0.1228428677 1.6713629590 + E_KohnSham -672.1389718153 -9144.9198645495 + E_Harris -672.1389510048 -9144.9195814078 + E_Fermi 0.5123617164 6.9710387795 + E_bandgap 0.0132684563 0.1805266089 ---------------------------------------------------------- @@ -1179,885 +1112,108 @@ K-S equation was solved by genelpa2 eigenvalues were copied to ekb - Density error is 0.000010159659 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2625521229 -9146.6012608929 - E_Harris -672.2623918353 -9146.5990800690 - E_Fermi 0.2185585989 2.9736422923 - E_bandgap 0.1228404529 1.6713301043 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000003973387 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2625521230 -9146.6012608945 - E_Harris -672.2625293570 -9146.6009511480 - E_Fermi 0.2185544164 2.9735853855 - E_bandgap 0.1228416119 1.6713458740 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000552547 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2625521231 -9146.6012608959 - E_Harris -672.2625368330 -9146.6010528638 - E_Fermi 0.2185544202 2.9735854375 - E_bandgap 0.1228422620 1.6713547182 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 3 ELEC= 9-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000111830 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2625521231 -9146.6012608962 - E_Harris -672.2625484110 -9146.6012103902 - E_Fermi 0.2185546277 2.9735882612 - E_bandgap 0.1228422799 1.6713549623 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 3 ELEC= 10-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000007884 + Density error is 0.000000089209 ---------------------------------------------------------- Energy Rydberg eV ---------------------------------------------------------- - E_KohnSham -672.2625521231 -9146.6012608959 - E_KS(sigma->0) -672.2605608751 -9146.5741685776 - E_Harris -672.2625518034 -9146.6012565462 - E_band -36.4042448608 -495.3051614938 - E_one_elec -409.3757321483 -5569.8425801391 - E_Hartree 248.5886417813 3382.2219863067 - E_xc -190.6117783098 -2593.4062909263 - E_Ewald -320.8577097024 -4365.4930991822 - E_entropy(-TS) -0.0059737439 -0.0812769550 + E_KohnSham -672.1389718153 -9144.9198645492 + E_KS(sigma->0) -672.1395521224 -9144.9277600325 + E_Harris -672.1389656720 -9144.9197809657 + E_band -19.8222873349 -269.6960551474 + E_one_elec -335.3936983583 -4563.2653709661 + E_Hartree 220.7481729744 3003.4329755409 + E_xc -191.8925621161 -2610.8322485981 + E_Ewald -365.6026252366 -4974.2789069759 + E_entropy(-TS) 0.0017409213 0.0236864499 E_descf 0.0000000000 0.0000000000 E_exx 0.0000000000 0.0000000000 - E_Fermi 0.2185546280 2.9735882653 - E_bandgap 0.1228422894 1.6713550919 + E_Fermi 0.5123620621 6.9710434842 + E_bandgap 0.0132684641 0.1805267160 ---------------------------------------------------------- charge density convergence is achieved - final etot is -9146.60126089592 eV - EFERMI = 2.97358826529 eV + final etot is -9144.91986454924 eV + EFERMI = 6.97104348425 eV STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) - 1 -11.490788 2.000000 - 2 -11.490788 2.000000 - 3 -11.490788 2.000000 - 4 -11.472058 2.000000 - 5 -11.472058 2.000000 - 6 -11.472058 2.000000 - 7 -11.462595 2.000000 - 8 -11.462595 2.000000 - 9 -11.462595 2.000000 - 10 -11.462595 2.000000 - 11 -11.462595 2.000000 - 12 -11.462595 2.000000 - 13 -11.462064 2.000000 - 14 -11.462064 2.000000 - 15 -11.462064 2.000000 - 16 -11.458565 2.000000 - 17 -11.458565 2.000000 - 18 -11.455520 2.000000 - 19 -11.455520 2.000000 - 20 -11.455520 2.000000 - 21 -7.421966 2.000000 - 22 -6.404475 2.000000 - 23 -6.404475 2.000000 - 24 -6.404475 2.000000 - 25 -2.371444 2.000000 - 26 -2.371444 2.000000 - 27 -2.371444 2.000000 - 28 0.830049 2.000000 - 29 1.449625 2.000000 - 30 1.449625 2.000000 - 31 1.449625 2.000000 - 32 1.449625 2.000000 - 33 1.449625 2.000000 - 34 1.449625 2.000000 - 35 2.951667 1.333333 - 36 2.951667 1.333333 - 37 2.951667 1.333333 - 38 4.623022 -0.000000 - 39 4.623022 -0.000000 - 40 4.623022 -0.000000 - 41 5.239570 -0.000000 - 42 5.239570 -0.000000 - 43 5.239570 -0.000000 - 44 6.365213 -0.000000 - 45 6.365213 -0.000000 - 46 6.365213 -0.000000 - - correction force for each atom along direction 1 is 0.000000 - correction force for each atom along direction 2 is -0.000000 - correction force for each atom along direction 3 is 0.000000 + 1 -8.423018 2.000000 + 2 -8.423018 2.000000 + 3 -8.423018 2.000000 + 4 -8.349222 2.000000 + 5 -8.349222 2.000000 + 6 -8.349222 2.000000 + 7 -8.315753 2.000000 + 8 -8.315753 2.000000 + 9 -8.315753 2.000000 + 10 -8.310184 2.000000 + 11 -8.310184 2.000000 + 12 -8.310184 2.000000 + 13 -8.310184 2.000000 + 14 -8.310184 2.000000 + 15 -8.310184 2.000000 + 16 -8.297060 2.000000 + 17 -8.297060 2.000000 + 18 -8.285407 2.000000 + 19 -8.285407 2.000000 + 20 -8.285407 2.000000 + 21 -5.493746 2.000000 + 22 -3.128996 2.000000 + 23 -3.128996 2.000000 + 24 -3.128996 2.000000 + 25 0.070355 2.000000 + 26 0.070355 2.000000 + 27 0.070355 2.000000 + 28 4.292662 2.000000 + 29 4.292662 2.000000 + 30 4.292662 2.000000 + 31 4.292662 2.000000 + 32 4.292662 2.000000 + 33 4.292662 2.000000 + 34 6.880106 1.997147 + 35 6.880106 1.997147 + 36 6.880106 1.997147 + 37 7.060633 0.008558 + 38 8.482820 -0.000000 + 39 8.482820 -0.000000 + 40 8.482820 -0.000000 + 41 8.610268 -0.000000 + 42 8.610268 -0.000000 + 43 8.610268 -0.000000 + 44 10.371579 -0.000000 + 45 10.371579 -0.000000 + 46 10.371579 -0.000000 + + correction force for each atom along direction 1 is -0.000000 + correction force for each atom along direction 2 is 0.000000 + correction force for each atom along direction 3 is -0.000000 ------------------------------------------------------------------------------------------ TOTAL-FORCE (eV/Angstrom) ------------------------------------------------------------------------------------------ - Ga1 0.0000000000 0.0000000000 0.0000000000 - Ga2 0.0000000000 0.0000000000 0.0000000000 - Ga3 0.0000000000 0.0000000000 0.0000000000 - Ga4 0.0000000000 0.0000000000 0.0000000000 - As1 0.0000000000 0.0000000000 0.0000000000 - As2 0.0000000000 0.0000000000 0.0000000000 - As3 0.0000000000 0.0000000000 0.0000000000 - As4 0.0000000000 0.0000000000 0.0000000000 + Ga1 -0.0000089189 0.0000002832 -0.0000071506 + Ga2 -0.0000089189 0.0000002832 -0.0000071506 + Ga3 -0.0000089189 0.0000002832 -0.0000071506 + Ga4 -0.0000089189 0.0000002832 -0.0000071506 + As1 0.0000089189 -0.0000002833 0.0000071506 + As2 0.0000089189 -0.0000002833 0.0000071506 + As3 0.0000089189 -0.0000002832 0.0000071506 + As4 0.0000089189 -0.0000002832 0.0000071506 ------------------------------------------------------------------------------------------ ---------------------------------------------------------------- TOTAL-STRESS (KBAR) ---------------------------------------------------------------- - -37.1781528091 -0.0000000955 0.0000000235 - -0.0000000955 -37.1781527701 0.0000004621 - 0.0000000235 0.0000004621 -37.1781528534 + 47.9386822956 -0.0000413069 0.0000016360 + -0.0000413069 47.9386822958 -0.0000515171 + 0.0000016360 -0.0000515171 47.9386822958 ---------------------------------------------------------------- - TOTAL-PRESSURE: -37.178153 KBAR - - - Largest gradient in force is 0.000000 eV/A. - Threshold is 0.050000 eV/A. - - Largest gradient in stress is 37.178153 kbar. - Threshold is 0.500000 kbar. - - Relaxation is not converged yet! -DIRECT COORDINATES - atom x y z mag vx vy vz -taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 - - - - Volume (Bohr^3) = 1719.800340 - Volume (A^3) = 254.847812 - - Lattice vectors: (Cartesian coordinate: in unit of a_0) - +6.340100 -0.000000 +0.000000 - -0.000000 +6.340100 -0.000000 - +0.000000 -0.000000 +6.340100 - Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) - +0.157726 +0.000000 -0.000000 - +0.000000 +0.157726 +0.000000 - -0.000000 +0.000000 +0.157726 - DONE : SETUP UNITCELL Time : 12.320176 (SEC) - - - ------------------------------------------- - STEP OF RELAXATION : 4 - ------------------------------------------- - DONE : LOCAL POTENTIAL Time : 12.432541 (SEC) - - - SETUP K-POINTS - nspin = 1 -K-POINTS DIRECT COORDINATES - KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT - 1 0.00000000 0.00000000 0.00000000 2.0000 - - -K-POINTS CARTESIAN COORDINATES - KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT - 1 0.00000000 0.00000000 0.00000000 2.0000 - - -K-POINTS DIRECT COORDINATES - KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT - 1 0.00000000 0.00000000 0.00000000 2.0000 - - DONE : INIT K-POINTS Time : 12.432625 (SEC) - - first order charge density extrapolation ! - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Search adjacent atoms: | - | Set the adjacent atoms for each atom and set the periodic boundary | - | condition for the atoms on real space FFT grid. For k-dependent | - | algorithm, we also need to set the sparse H and S matrix element | - | for each atom. | - | | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - - SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS - longest orb rcut (Bohr) = 8.000 - longest nonlocal projector rcut (Bohr) = 2.420 - search radius (Bohr) = 16.001 - searching radius is (Bohr)) = 16.001 - searching radius unit is (Bohr)) = 1.890 - PeriodicBoundary = 1 - Radius(unit:lat0) = 8.467 - glayer = [ 3, 3, 3 ] - glayer_minus = [ 2, 2, 2 ] - -Find the coordinate range of the input atom(unit:lat0). - min_tau = [ -11.095, -12.680, -11.095 ] - max_tau = [ 19.020, 17.435, 19.020 ] - BoxNumber = [ 5, 5, 5 ] - - SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION - real space grid = [ 72, 72, 72 ] - big cell numbers in grid = [ 24, 24, 24 ] - meshcell numbers in big cell = [ 3, 3, 3 ] - extended fft grid = [ 17, 17, 17 ] - dimension of extened grid = [ 59, 59, 59 ] - UnitCellTotal = 27 - Atom number in sub-FFT-grid = 8 - Local orbitals number in sub-FFT-grid = 152 - DONE : INIT SCF Time : 12.559047 (SEC) - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.015062009076 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2932768344 -9147.0192920398 - E_Harris -670.9969388946 -9129.3817095245 - E_Fermi 0.2681268712 3.6480532353 - E_bandgap 0.1317408459 1.7924261633 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.004665867228 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2939608181 -9147.0285981144 - E_Harris -671.8553023236 -9141.0603431134 - E_Fermi 0.2764106667 3.7607600557 - E_bandgap 0.1315105423 1.7892927219 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000676289660 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2940091999 -9147.0292563828 - E_Harris -672.2857039281 -9146.9162573626 - E_Fermi 0.2793973747 3.8013963015 - E_bandgap 0.1318994339 1.7945838639 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000179250523 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2940107362 -9147.0292772852 - E_Harris -672.2721982785 -9146.7325035735 - E_Fermi 0.2798953963 3.8081722340 - E_bandgap 0.1317985872 1.7932117740 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000012767674 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2940110926 -9147.0292821348 - E_Harris -672.2942594965 -9147.0326618431 - E_Fermi 0.2798327642 3.8073200797 - E_bandgap 0.1318517056 1.7939344871 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000003056372 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2940110929 -9147.0292821387 - E_Harris -672.2942273209 -9147.0322240721 - E_Fermi 0.2798372264 3.8073807914 - E_bandgap 0.1318510246 1.7939252214 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 7-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000002320978 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2940110929 -9147.0292821384 - E_Harris -672.2940012038 -9147.0291475912 - E_Fermi 0.2798370931 3.8073789775 - E_bandgap 0.1318503028 1.7939154005 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 8-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000159477 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2940110929 -9147.0292821389 - E_Harris -672.2939955746 -9147.0290710016 - E_Fermi 0.2798370901 3.8073789371 - E_bandgap 0.1318506989 1.7939207908 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 4 ELEC= 9-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000019659 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2940110929 -9147.0292821392 - E_KS(sigma->0) -672.2920198450 -9147.0021898208 - E_Harris -672.2940117679 -9147.0292913225 - E_band -32.2439026801 -438.7008022074 - E_one_elec -391.6056944912 -5328.0688143274 - E_Hartree 241.9741588176 3292.2273286764 - E_xc -190.8926042112 -2597.2271233310 - E_Ewald -331.7638974643 -4513.8793962022 - E_entropy(-TS) -0.0059737439 -0.0812769550 - E_descf 0.0000000000 0.0000000000 - E_exx 0.0000000000 0.0000000000 - E_Fermi 0.2798371107 3.8073792179 - E_bandgap 0.1318507208 1.7939210887 ----------------------------------------------------------- - - - charge density convergence is achieved - final etot is -9147.02928213916 eV - EFERMI = 3.80737921789 eV - - STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 - 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) - 1 -10.639491 2.000000 - 2 -10.639491 2.000000 - 3 -10.639491 2.000000 - 4 -10.610227 2.000000 - 5 -10.610227 2.000000 - 6 -10.610227 2.000000 - 7 -10.595937 2.000000 - 8 -10.595937 2.000000 - 9 -10.595937 2.000000 - 10 -10.595937 2.000000 - 11 -10.595937 2.000000 - 12 -10.595937 2.000000 - 13 -10.594814 2.000000 - 14 -10.594814 2.000000 - 15 -10.594814 2.000000 - 16 -10.589159 2.000000 - 17 -10.589159 2.000000 - 18 -10.584665 2.000000 - 19 -10.584665 2.000000 - 20 -10.584665 2.000000 - 21 -6.980248 2.000000 - 22 -5.696348 2.000000 - 23 -5.696348 2.000000 - 24 -5.696348 2.000000 - 25 -1.794606 2.000000 - 26 -1.794606 2.000000 - 27 -1.794606 2.000000 - 28 2.063296 2.000000 - 29 2.063296 2.000000 - 30 2.063296 2.000000 - 31 2.063296 2.000000 - 32 2.063296 2.000000 - 33 2.063296 2.000000 - 34 2.193554 2.000000 - 35 3.785458 1.333333 - 36 3.785458 1.333333 - 37 3.785458 1.333333 - 38 5.579379 -0.000000 - 39 5.579379 -0.000000 - 40 5.579379 -0.000000 - 41 5.985288 -0.000000 - 42 5.985288 -0.000000 - 43 5.985288 -0.000000 - 44 7.282546 -0.000000 - 45 7.282546 -0.000000 - 46 7.282546 -0.000000 - - correction force for each atom along direction 1 is 0.000000 - correction force for each atom along direction 2 is 0.000000 - correction force for each atom along direction 3 is 0.000000 ------------------------------------------------------------------------------------------- - TOTAL-FORCE (eV/Angstrom) ------------------------------------------------------------------------------------------- - Ga1 0.0000000000 0.0000000000 0.0000000000 - Ga2 0.0000000000 0.0000000000 0.0000000000 - Ga3 0.0000000000 0.0000000000 0.0000000000 - Ga4 0.0000000000 0.0000000000 0.0000000000 - As1 0.0000000000 0.0000000000 0.0000000000 - As2 0.0000000000 0.0000000000 0.0000000000 - As3 0.0000000000 0.0000000000 0.0000000000 - As4 0.0000000000 0.0000000000 0.0000000000 ------------------------------------------------------------------------------------------- - ----------------------------------------------------------------- - TOTAL-STRESS (KBAR) ----------------------------------------------------------------- - -10.9460411462 -0.0000002380 -0.0000000253 - -0.0000002380 -10.9460411099 0.0000003132 - -0.0000000253 0.0000003132 -10.9460412642 ----------------------------------------------------------------- - TOTAL-PRESSURE: -10.946041 KBAR - - - Largest gradient in force is 0.000000 eV/A. - Threshold is 0.050000 eV/A. - - Largest gradient in stress is 10.946041 kbar. - Threshold is 0.500000 kbar. - - Relaxation is not converged yet! -DIRECT COORDINATES - atom x y z mag vx vy vz -taud_Ga1 1.0000000000 0.0000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga2 1.0000000000 0.5000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga3 0.5000000000 0.0000000000 0.5000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga4 0.5000000000 0.5000000000 1.0000000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As1 0.2500000000 0.2500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As2 0.2500000000 0.7500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As3 0.7500000000 0.2500000000 0.7500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As4 0.7500000000 0.7500000000 0.2500000000 0.0000 0.0000000000 0.0000000000 0.0000000000 - - - - Volume (Bohr^3) = 1566.494154 - Volume (A^3) = 232.130207 - - Lattice vectors: (Cartesian coordinate: in unit of a_0) - +6.145818 -0.000000 +0.000000 - -0.000000 +6.145818 -0.000000 - +0.000000 -0.000000 +6.145818 - Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) - +0.162712 +0.000000 -0.000000 - +0.000000 +0.162712 +0.000000 - -0.000000 +0.000000 +0.162712 - DONE : SETUP UNITCELL Time : 15.105469 (SEC) - - - ------------------------------------------- - STEP OF RELAXATION : 5 - ------------------------------------------- - DONE : LOCAL POTENTIAL Time : 15.171984 (SEC) - - - SETUP K-POINTS - nspin = 1 -K-POINTS DIRECT COORDINATES - KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT - 1 0.00000000 0.00000000 0.00000000 2.0000 - - -K-POINTS CARTESIAN COORDINATES - KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT - 1 0.00000000 0.00000000 0.00000000 2.0000 - - -K-POINTS DIRECT COORDINATES - KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT - 1 0.00000000 0.00000000 0.00000000 2.0000 - - DONE : INIT K-POINTS Time : 15.172057 (SEC) - - first order charge density extrapolation ! - - - - - >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - | | - | Search adjacent atoms: | - | Set the adjacent atoms for each atom and set the periodic boundary | - | condition for the atoms on real space FFT grid. For k-dependent | - | algorithm, we also need to set the sparse H and S matrix element | - | for each atom. | - | | - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - - - - - SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS - longest orb rcut (Bohr) = 8.000 - longest nonlocal projector rcut (Bohr) = 2.420 - search radius (Bohr) = 16.001 - searching radius is (Bohr)) = 16.001 - searching radius unit is (Bohr)) = 1.890 - PeriodicBoundary = 1 - Radius(unit:lat0) = 8.467 - glayer = [ 3, 3, 3 ] - glayer_minus = [ 2, 2, 2 ] - -Find the coordinate range of the input atom(unit:lat0). - min_tau = [ -10.755, -12.292, -10.755 ] - max_tau = [ 18.437, 16.901, 18.437 ] - BoxNumber = [ 5, 5, 5 ] - - SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION - real space grid = [ 72, 72, 72 ] - big cell numbers in grid = [ 24, 24, 24 ] - meshcell numbers in big cell = [ 3, 3, 3 ] - extended fft grid = [ 17, 17, 17 ] - dimension of extened grid = [ 59, 59, 59 ] - UnitCellTotal = 27 - Atom number in sub-FFT-grid = 8 - Local orbitals number in sub-FFT-grid = 152 - DONE : INIT SCF Time : 15.295685 (SEC) - - - LCAO ALGORITHM --------------- ION= 5 ELEC= 1-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000767710919 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2865261188 -9146.9274438421 - E_Harris -672.3671338857 -9148.0241687740 - E_Fermi 0.3433127767 4.6710099599 - E_bandgap 0.1367537058 1.8606296208 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 5 ELEC= 2-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000217405028 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2865325993 -9146.9275320134 - E_Harris -672.2551241115 -9146.5001976129 - E_Fermi 0.3435404987 4.6741082765 - E_bandgap 0.1365250778 1.8575189783 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 5 ELEC= 3-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000072081291 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2865335744 -9146.9275452802 - E_Harris -672.2950117875 -9147.0428972868 - E_Fermi 0.3434460052 4.6728226267 - E_bandgap 0.1366170211 1.8587699309 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 5 ELEC= 4-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000005801681 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2865336279 -9146.9275460081 - E_Harris -672.2863457442 -9146.9249897195 - E_Fermi 0.3434744905 4.6732101889 - E_bandgap 0.1365957633 1.8584807037 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 5 ELEC= 5-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000929631 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2865336280 -9146.9275460087 - E_Harris -672.2865856982 -9146.9282544604 - E_Fermi 0.3434770966 4.6732456463 - E_bandgap 0.1365955491 1.8584777898 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 5 ELEC= 6-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000234047 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2865336280 -9146.9275460089 - E_Harris -672.2865177780 -9146.9273303587 - E_Fermi 0.3434778491 4.6732558849 - E_bandgap 0.1365951920 1.8584729300 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 5 ELEC= 7-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000231122 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2865336280 -9146.9275460089 - E_Harris -672.2865303422 -9146.9275013043 - E_Fermi 0.3434778651 4.6732561024 - E_bandgap 0.1365951963 1.8584729887 ----------------------------------------------------------- - - - LCAO ALGORITHM --------------- ION= 5 ELEC= 8-------------------------------- - -K-S equation was solved by genelpa2 - -eigenvalues were copied to ekb - - Density error is 0.000000006944 ----------------------------------------------------------- - Energy Rydberg eV ----------------------------------------------------------- - E_KohnSham -672.2865336280 -9146.9275460088 - E_KS(sigma->0) -672.2845423800 -9146.9004536904 - E_Harris -672.2865337531 -9146.9275477110 - E_band -28.0493504469 -381.6309912761 - E_one_elec -374.6210107670 -5096.9803369503 - E_Hartree 235.7758077332 3207.8944357234 - E_xc -191.1837138100 -2601.1878726177 - E_Ewald -342.2516430402 -4656.5724952092 - E_entropy(-TS) -0.0059737439 -0.0812769550 - E_descf 0.0000000000 0.0000000000 - E_exx 0.0000000000 0.0000000000 - E_Fermi 0.3434778683 4.6732561452 - E_bandgap 0.1365952405 1.8584735908 ----------------------------------------------------------- - - - charge density convergence is achieved - final etot is -9146.92754600876 eV - EFERMI = 4.67325614517 eV - - STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 - 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (1366 pws) - 1 -9.794789 2.000000 - 2 -9.794789 2.000000 - 3 -9.794789 2.000000 - 4 -9.751279 2.000000 - 5 -9.751279 2.000000 - 6 -9.751279 2.000000 - 7 -9.730601 2.000000 - 8 -9.730601 2.000000 - 9 -9.730601 2.000000 - 10 -9.730601 2.000000 - 11 -9.730601 2.000000 - 12 -9.730601 2.000000 - 13 -9.729313 2.000000 - 14 -9.729313 2.000000 - 15 -9.729313 2.000000 - 16 -9.720560 2.000000 - 17 -9.720560 2.000000 - 18 -9.714202 2.000000 - 19 -9.714202 2.000000 - 20 -9.714202 2.000000 - 21 -6.547818 2.000000 - 22 -4.977339 2.000000 - 23 -4.977339 2.000000 - 24 -4.977339 2.000000 - 25 -1.214250 2.000000 - 26 -1.214250 2.000000 - 27 -1.214250 2.000000 - 28 2.696889 2.000000 - 29 2.696889 2.000000 - 30 2.696889 2.000000 - 31 2.696889 2.000000 - 32 2.696889 2.000000 - 33 2.696889 2.000000 - 34 3.616561 2.000000 - 35 4.651334 1.333333 - 36 4.651334 1.333333 - 37 4.651334 1.333333 - 38 6.509808 -0.000000 - 39 6.509808 -0.000000 - 40 6.509808 -0.000000 - 41 6.732961 -0.000000 - 42 6.732961 -0.000000 - 43 6.732961 -0.000000 - 44 8.212508 -0.000000 - 45 8.212508 -0.000000 - 46 8.212508 -0.000000 - - correction force for each atom along direction 1 is 0.000000 - correction force for each atom along direction 2 is 0.000000 - correction force for each atom along direction 3 is 0.000000 ------------------------------------------------------------------------------------------- - TOTAL-FORCE (eV/Angstrom) ------------------------------------------------------------------------------------------- - Ga1 0.0000008385 -0.0000006079 -0.0000004176 - Ga2 0.0000008385 0.0000008148 0.0000011252 - Ga3 -0.0000006113 -0.0000006079 0.0000011252 - Ga4 -0.0000006113 0.0000008148 -0.0000004176 - As1 0.0000000000 0.0000000000 -0.0000003538 - As2 0.0000000000 0.0000000000 -0.0000003538 - As3 0.0000000000 0.0000000000 -0.0000003538 - As4 0.0000000000 0.0000000000 -0.0000003538 ------------------------------------------------------------------------------------------- - ----------------------------------------------------------------- - TOTAL-STRESS (KBAR) ----------------------------------------------------------------- - 28.7895619386 -0.0000005856 -0.0000001529 - -0.0000005856 28.7895619371 0.0000000846 - -0.0000001529 0.0000000846 28.7895622695 ----------------------------------------------------------------- - TOTAL-PRESSURE: 28.789562 KBAR - - - Largest gradient in force is 0.000001 eV/A. - Threshold is 0.050000 eV/A. - - Largest gradient in stress is 28.789562 kbar. - Threshold is 0.500000 kbar. - - Relaxation is not converged yet! -DIRECT COORDINATES - atom x y z mag vx vy vz -taud_Ga1 0.0000000081 0.9999999941 0.9999999959 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga2 0.0000000081 0.5000000079 0.5000000109 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga3 0.4999999941 0.9999999941 0.5000000109 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_Ga4 0.4999999941 0.5000000079 0.9999999959 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As1 0.2499999989 0.2499999990 0.2499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As2 0.2499999989 0.7499999990 0.7499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As3 0.7499999989 0.2499999990 0.7499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 -taud_As4 0.7499999989 0.7499999990 0.2499999966 0.0000 0.0000000000 0.0000000000 0.0000000000 - - - - Volume (Bohr^3) = 1677.843321 - Volume (A^3) = 248.630431 - - Lattice vectors: (Cartesian coordinate: in unit of a_0) - +6.288117 -0.000000 -0.000000 - -0.000000 +6.288117 +0.000000 - -0.000000 +0.000000 +6.288117 - Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) - +0.159030 +0.000000 +0.000000 - +0.000000 +0.159030 -0.000000 - +0.000000 -0.000000 +0.159030 - DONE : SETUP UNITCELL Time : 18.627632 (SEC) + TOTAL-PRESSURE: 47.938682 KBAR -------------------------------------------- - !FINAL_ETOT_IS -9146.9275460087646934 eV + !FINAL_ETOT_IS -9144.9198645492379001 eV -------------------------------------------- @@ -2065,107 +1221,107 @@ TIME STATISTICS ---------------------------------------------------------------------------------------- CLASS_NAME NAME TIME/s CALLS AVG/s PER/% ---------------------------------------------------------------------------------------- - total 18.67 45 0.41 100.00 - Driver reading 0.13 1 0.13 0.67 + total 11.54 27 0.43 100.00 + Driver reading 0.07 1 0.07 0.64 Input_Conv Convert 0.00 1 0.00 0.00 - Driver driver_line 18.54 1 18.54 99.33 + Driver driver_line 11.46 1 11.46 99.36 UnitCell check_tau 0.00 1 0.00 0.00 - ESolver_KS_LCAO before_all_runners 0.87 1 0.87 4.65 - PW_Basis_Sup setuptransform 0.01 1 0.01 0.05 - PW_Basis_Sup distributeg 0.00 1 0.00 0.01 - mymath heapsort 0.01 7 0.00 0.04 + ESolver_KS_LCAO before_all_runners 0.60 1 0.60 5.19 + PW_Basis_Sup setuptransform 0.01 1 0.01 0.09 + PW_Basis_Sup distributeg 0.00 1 0.00 0.02 + mymath heapsort 0.01 5 0.00 0.04 Charge_Mixing init_mixing 0.00 1 0.00 0.00 - PW_Basis_K setuptransform 0.00 1 0.00 0.01 + PW_Basis_K setuptransform 0.00 1 0.00 0.02 PW_Basis_K distributeg 0.00 1 0.00 0.01 - PW_Basis setup_struc_factor 0.01 5 0.00 0.08 - NOrbital_Lm extra_uniform 0.08 12 0.01 0.41 + PW_Basis setup_struc_factor 0.01 3 0.00 0.08 + NOrbital_Lm extra_uniform 0.08 12 0.01 0.73 Mathzone_Add1 SplineD2 0.00 12 0.00 0.00 - Mathzone_Add1 Cubic_Spline_Interpolation 0.01 12 0.00 0.03 - Mathzone_Add1 Uni_Deriv_Phi 0.07 12 0.01 0.36 - ppcell_vl init_vloc 0.19 5 0.04 1.04 - Ions opt_ions 17.61 1 17.61 94.33 - ESolver_KS_LCAO runner 13.33 5 2.67 71.39 - ESolver_KS_LCAO before_scf 0.82 5 0.16 4.38 - atom_arrange search 0.00 5 0.00 0.00 - atom_arrange grid_d.init 0.00 5 0.00 0.00 - Grid Construct_Adjacent_expand 0.00 5 0.00 0.00 - Grid Construct_Adjacent_expand_periodic 0.00 40 0.00 0.00 - Grid_Technique init 0.11 5 0.02 0.58 - Grid_BigCell grid_expansion_index 0.03 10 0.00 0.16 - Grid_Driver Find_atom 0.00 400 0.00 0.01 - Record_adj for_2d 0.00 5 0.00 0.00 - LCAO_domain grid_prepare 0.00 5 0.00 0.00 - OverlapNew initialize_SR 0.00 5 0.00 0.01 - EkineticNew initialize_HR 0.00 5 0.00 0.00 - NonlocalNew initialize_HR 0.00 5 0.00 0.02 - Veff initialize_HR 0.00 5 0.00 0.00 - Charge set_rho_core 0.21 5 0.04 1.12 - PW_Basis_Sup recip2real 0.20 371 0.00 1.09 - PW_Basis_Sup gathers_scatterp 0.09 371 0.00 0.50 - Charge atomic_rho 0.41 10 0.04 2.22 - Potential init_pot 0.09 5 0.02 0.49 - Potential update_from_charge 0.87 51 0.02 4.66 - Potential cal_fixed_v 0.00 5 0.00 0.02 - PotLocal cal_fixed_v 0.00 5 0.00 0.02 - Potential cal_v_eff 0.86 51 0.02 4.63 - H_Hartree_pw v_hartree 0.07 51 0.00 0.38 - PW_Basis_Sup real2recip 0.22 437 0.00 1.15 - PW_Basis_Sup gatherp_scatters 0.10 437 0.00 0.54 - PotXC cal_v_eff 0.79 51 0.02 4.22 - XC_Functional v_xc 0.94 61 0.02 5.02 - Potential interpolate_vrs 0.00 51 0.00 0.01 - H_Ewald_pw compute_ewald 0.00 5 0.00 0.01 - HSolverLCAO solve 10.32 46 0.22 55.28 - HamiltLCAO updateHk 5.12 46 0.11 27.41 - OperatorLCAO init 4.78 138 0.03 25.63 - OverlapNew calculate_SR 0.13 5 0.03 0.69 - OverlapNew contributeHk 0.00 5 0.00 0.00 - EkineticNew contributeHR 0.13 46 0.00 0.69 - EkineticNew calculate_HR 0.13 5 0.03 0.69 - NonlocalNew contributeHR 0.20 46 0.00 1.09 - NonlocalNew calculate_HR 0.20 5 0.04 1.08 - Veff contributeHR 4.65 46 0.10 24.93 - Gint_interface cal_gint 9.68 97 0.10 51.87 - Gint_interface cal_gint_vlocal 4.35 46 0.09 23.30 - Gint_Tools cal_psir_ylm 2.15 105984 0.00 11.52 - Gint_Gamma transfer_pvpR 0.30 46 0.01 1.61 - OperatorLCAO contributeHk 0.00 46 0.00 0.00 - HSolverLCAO hamiltSolvePsiK 0.33 46 0.01 1.76 - OperatorLCAO get_hs_pointers 0.00 51 0.00 0.00 - DiagoElpa elpa_solve 0.28 46 0.01 1.53 - elecstate cal_dm 0.02 51 0.00 0.13 - psiMulPsiMpi pdgemm 0.02 51 0.00 0.12 - DensityMatrix cal_DMR 0.00 50 0.00 0.00 - ElecStateLCAO psiToRho 4.85 46 0.11 25.98 - Gint transfer_DMR 0.03 46 0.00 0.18 - Gint_interface cal_gint_rho 4.27 46 0.09 22.85 - Charge_Mixing get_drho 0.00 46 0.00 0.02 - Charge mix_rho 0.09 41 0.00 0.50 - Charge Broyden_mixing 0.02 41 0.00 0.12 - ESolver_KS_LCAO after_scf 1.29 5 0.26 6.89 - ESolver_KS_LCAO out_deepks_labels 0.00 5 0.00 0.00 - LCAO_Deepks_Interface out_deepks_labels 6.35 3 2.12 34.00 - ESolver_KS_LCAO cal_force 3.56 5 0.71 19.09 - Force_Stress_LCAO getForceStress 3.56 5 0.71 19.09 - Forces cal_force_loc 0.02 5 0.00 0.09 - Forces cal_force_ew 0.01 5 0.00 0.07 - Forces cal_force_cc 0.31 5 0.06 1.65 - Forces cal_force_scc 0.24 5 0.05 1.27 - Stress_Func stress_loc 0.35 5 0.07 1.89 - Stress_Func stress_har 0.00 5 0.00 0.02 - Stress_Func stress_ewa 0.01 5 0.00 0.08 - Stress_Func stress_cc 0.64 5 0.13 3.41 - Stress_Func stress_gga 0.05 5 0.01 0.27 - Force_LCAO ftable 1.39 5 0.28 7.44 - Force_LCAO allocate 0.28 5 0.06 1.52 - LCAO_domain build_ST_new 0.28 10 0.03 1.52 - Force_LCAO cal_pulay_fs_center2 0.00 10 0.00 0.00 - Gint_interface cal_gint_force 1.07 5 0.21 5.71 - Gint_Tools cal_dpsir_ylm 0.37 5760 0.00 1.99 - Gint_Tools cal_dpsirr_ylm 0.09 5760 0.00 0.46 - NonlocalNew cal_force_stress 0.54 5 0.11 2.90 - ESolver_KS_LCAO cal_stress 0.00 5 0.00 0.00 - Charge_Extra extrapolate_charge 0.18 4 0.04 0.94 + Mathzone_Add1 Cubic_Spline_Interpolation 0.01 12 0.00 0.05 + Mathzone_Add1 Uni_Deriv_Phi 0.07 12 0.01 0.65 + ppcell_vl init_vloc 0.12 3 0.04 1.01 + Ions opt_ions 10.74 1 10.74 93.06 + ESolver_KS_LCAO runner 7.68 3 2.56 66.61 + ESolver_KS_LCAO before_scf 0.50 3 0.17 4.31 + atom_arrange search 0.00 3 0.00 0.00 + atom_arrange grid_d.init 0.00 3 0.00 0.00 + Grid Construct_Adjacent_expand 0.00 3 0.00 0.00 + Grid Construct_Adjacent_expand_periodic 0.00 24 0.00 0.00 + Grid_Technique init 0.08 3 0.03 0.66 + Grid_BigCell grid_expansion_index 0.02 6 0.00 0.17 + Grid_Driver Find_atom 0.00 240 0.00 0.01 + Record_adj for_2d 0.00 3 0.00 0.00 + LCAO_domain grid_prepare 0.00 3 0.00 0.00 + OverlapNew initialize_SR 0.00 3 0.00 0.01 + EkineticNew initialize_HR 0.00 3 0.00 0.00 + NonlocalNew initialize_HR 0.00 3 0.00 0.02 + Veff initialize_HR 0.00 3 0.00 0.00 + Charge set_rho_core 0.13 3 0.04 1.11 + PW_Basis_Sup recip2real 0.12 195 0.00 1.03 + PW_Basis_Sup gathers_scatterp 0.06 195 0.00 0.49 + Charge atomic_rho 0.25 6 0.04 2.14 + Potential init_pot 0.06 3 0.02 0.51 + Potential update_from_charge 0.47 26 0.02 4.08 + Potential cal_fixed_v 0.00 3 0.00 0.02 + PotLocal cal_fixed_v 0.00 3 0.00 0.02 + Potential cal_v_eff 0.47 26 0.02 4.05 + H_Hartree_pw v_hartree 0.04 26 0.00 0.36 + PW_Basis_Sup real2recip 0.13 230 0.00 1.10 + PW_Basis_Sup gatherp_scatters 0.06 230 0.00 0.52 + PotXC cal_v_eff 0.42 26 0.02 3.67 + XC_Functional v_xc 0.52 32 0.02 4.50 + Potential interpolate_vrs 0.00 26 0.00 0.01 + H_Ewald_pw compute_ewald 0.00 3 0.00 0.01 + HSolverLCAO solve 6.53 23 0.28 56.58 + HamiltLCAO updateHk 3.43 23 0.15 29.69 + OperatorLCAO init 3.16 69 0.05 27.43 + OverlapNew calculate_SR 0.11 3 0.04 0.91 + OverlapNew contributeHk 0.00 3 0.00 0.00 + EkineticNew contributeHR 0.11 23 0.00 0.91 + EkineticNew calculate_HR 0.11 3 0.04 0.91 + NonlocalNew contributeHR 0.16 23 0.01 1.35 + NonlocalNew calculate_HR 0.16 3 0.05 1.35 + Veff contributeHR 3.06 23 0.13 26.51 + Gint_interface cal_gint 6.63 49 0.14 57.44 + Gint_interface cal_gint_vlocal 2.92 23 0.13 25.32 + Gint_Tools cal_psir_ylm 1.33 52992 0.00 11.50 + Gint_Gamma transfer_pvpR 0.14 23 0.01 1.17 + OperatorLCAO contributeHk 0.00 23 0.00 0.00 + HSolverLCAO hamiltSolvePsiK 0.23 23 0.01 1.99 + OperatorLCAO get_hs_pointers 0.00 26 0.00 0.00 + DiagoElpa elpa_solve 0.19 23 0.01 1.67 + elecstate cal_dm 0.02 26 0.00 0.15 + psiMulPsiMpi pdgemm 0.02 26 0.00 0.15 + DensityMatrix cal_DMR 0.00 25 0.00 0.00 + ElecStateLCAO psiToRho 2.86 23 0.12 24.79 + Gint transfer_DMR 0.02 23 0.00 0.16 + Gint_interface cal_gint_rho 2.83 23 0.12 24.55 + Charge_Mixing get_drho 0.00 23 0.00 0.02 + Charge mix_rho 0.05 20 0.00 0.47 + Charge Broyden_mixing 0.01 20 0.00 0.12 + ESolver_KS_LCAO after_scf 0.18 3 0.06 1.52 + ESolver_KS_LCAO out_deepks_labels 0.00 3 0.00 0.00 + LCAO_Deepks_Interface out_deepks_labels 2.96 2 1.48 25.63 + ESolver_KS_LCAO cal_force 2.53 3 0.84 21.97 + Force_Stress_LCAO getForceStress 2.53 3 0.84 21.97 + Forces cal_force_loc 0.01 3 0.00 0.09 + Forces cal_force_ew 0.01 3 0.00 0.07 + Forces cal_force_cc 0.19 3 0.06 1.63 + Forces cal_force_scc 0.14 3 0.05 1.23 + Stress_Func stress_loc 0.21 3 0.07 1.83 + Stress_Func stress_har 0.00 3 0.00 0.03 + Stress_Func stress_ewa 0.01 3 0.00 0.08 + Stress_Func stress_cc 0.39 3 0.13 3.36 + Stress_Func stress_gga 0.03 3 0.01 0.28 + Force_LCAO ftable 1.11 3 0.37 9.64 + Force_LCAO allocate 0.23 3 0.08 2.02 + LCAO_domain build_ST_new 0.23 6 0.04 2.02 + Force_LCAO cal_pulay_fs_center2 0.00 6 0.00 0.00 + Gint_interface cal_gint_force 0.87 3 0.29 7.56 + Gint_Tools cal_dpsir_ylm 0.29 3456 0.00 2.52 + Gint_Tools cal_dpsirr_ylm 0.07 3456 0.00 0.58 + NonlocalNew cal_force_stress 0.43 3 0.14 3.74 + ESolver_KS_LCAO cal_stress 0.00 3 0.00 0.00 + Charge_Extra extrapolate_charge 0.09 2 0.04 0.77 ESolver_KS_LCAO after_all_runners 0.00 1 0.00 0.00 ---------------------------------------------------------------------------------------- @@ -2200,6 +1356,6 @@ TIME STATISTICS ------------- < 1.0 MB has been ignored ---------------- ---------------------------------------------------------- - Start Time : Wed Mar 18 16:53:20 2026 - Finish Time : Wed Mar 18 16:53:39 2026 - Total Time : 0 h 0 mins 19 secs + Start Time : Mon Mar 23 14:33:26 2026 + Finish Time : Mon Mar 23 14:33:38 2026 + Total Time : 0 h 0 mins 12 secs diff --git a/tests/abacus.relax.readFromSTRUIOND/cells.npy b/tests/abacus.relax.readFromSTRUIOND/cells.npy index 37a98f2b734a209bb2c1a9812c555a7099b8ee14..2e20b25027f5471033a90ef7787e36b14b8fd429 100644 GIT binary patch delta 68 xcmaFCe1mC%Eu-;7yDql1v8~J=%oEQ^Ay|A6F>wcz`4_xH!E$gG2ZSZ=001tc7efF5 delta 130 zcmcb?^n!VUEu-l~yDql!u-??Da}&==Az1tnF>!|(Cptd8vXGj1UXmTbWh5ljv!(*XeKmpGgN diff --git a/tests/abacus.relax.readFromSTRUIOND/coords.npy b/tests/abacus.relax.readFromSTRUIOND/coords.npy index 3411328727e298f12d2b48c3b3e624dc32cc44bb..d862701ea0803c826eb16c23385b55b68d581b2b 100644 GIT binary patch literal 704 zcmbR27wQ`j$;eQ~P_3SlTAW;@Zl$1ZlV+i=qoAIaUsO_*m=~X4l#&V(cT3DEP6dh= zXCxM+0{I%oItms#3dWi`3bhL40WJmt;6~|NA1wxU2Xq>y4P6|@N0t9>4-vx>{6WbD| zGABU?bQ-1}T^z=T$%p(%yf^my4P6|@N0t9>4-vx?yO$Mzq zhi?fwpwlq*=;AOwOn%0Rj!&;Fq~Pv{@lk0m2M8ZQ!`zQ9j>?yU>icC65yzy9rad#= zuu9kgorbAL7l-j-@}C#4K4}{x33oq?k4keoK==q6=6-Z>RK6rs-%oppI41pVmqWN7 ztFQw)4O5RU4&%e*O>5_f`%IO9yC23!r8yiRd;|@1Ke{+7UjnM{hdo3blYSAqRq$uN PkOMjmQ;#kVJ5Eu-;7J1+r?v&uV5?;JdEPgZ^(hz0Q40*6nC-aU9g=bP*|A0W+^+_JwJNKd(Ud1o1r1^~NQ7hwPZ diff --git a/tests/abacus.relax.readFromSTRUIOND/forces.npy b/tests/abacus.relax.readFromSTRUIOND/forces.npy index 122c18f918c4a3ec8ab8ec41a313452e5f242bdc..e2bb3a0a0a8de8ddbee55ac70e95ff18191c3b08 100644 GIT binary patch literal 704 zcmbR27wQ`j$;eQ~P_3SlTAW;@Zl$1ZlV+i=qoAIaUsO_*m=~X4l#&V(cT3DEP6dh= zXCxM+0{I%oItms#3dWi`3bhL40WOA7FrXp8B4g>{v*pn~J*|01!x$&qJ$xqn?djjU f`=~5#x9a%p$$ZR{_d(6KgPM<19O@nn_2}XNC;Wb? literal 1088 zcmbR27wQ`j$;eQ~P_3SlTAW;@Zl$1ZlV+i=qoAIaUsO_*m=~X4l#&V(cT3DEP6dh= zXCxM+0{I%IItms#3dWi`3bhL40WO9i4w6y>bIu*#Xb1C#luXT)HA$!K(8W)lw?6k6 zD9-%vVnqUydR*c#bD-+?p_#vrTH-KsN9lnHf!DJ>{$HWA#!fh3z0IZ6CHwNfNLU82 z&DjSN7c=Ei6A52!_qXzN^`-}#?0k;4y<%%#vJa*nT^yz!W)8Zq4pnm9w%Iowo}OUx HnK4OrF#cWbhhX`-#P;V) zzU+g`!}$9+uY%=Gl0~+io#u4F=u762t&1x6X>tFoS!f+;2jlNrbYLq;e$STAUKg3> z+d<{)?O+1Qt;Jvi?i=|x#y?R#@W*V0^1P4z`+#a(t8Iy5WVJsLeM4?mJQb#mQJn7p7J IOaP_;01EFzRsaA1 delta 302 zcmcb?^n!VUEu-l~yRQ0MCAD2Dlhqw;RUOWRi>==0YWRSEX|S;!jPDuV1(vU2Olsfl zH32RUD^1no0Bax1K9zo8wBzv)K;SiYG@bLpG&rFKyH zdOMiF?YS{qKn5_xd`?<<`}h9Z1NPM-!72Nywz%Fq>tVPL#(z99EfFODscM0s$o?!l zm^_Ss+30UNNS^tYji2{=0fz-zIsJ9V%Jykgv8{|b8NLt3HWw^Js}; From d3f57075d77f9546621c3bd67268876c876b26fd Mon Sep 17 00:00:00 2001 From: root Date: Mon, 23 Mar 2026 15:04:44 +0800 Subject: [PATCH 9/9] remove the modifycation of lmdb installation --- pyproject.toml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 8379a727e..67d20bf6a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,8 +24,7 @@ dependencies = [ 'scipy', 'h5py', 'wcmatch', - 'lmdb>=0.98,<1; python_version < "3.9"', - 'lmdb; python_version >= "3.9"', + 'lmdb', 'msgpack-numpy', ] requires-python = ">=3.10"