Program PWSCF v.7.2 starts on 5Nov2023 at 16:30: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 40 processors MPI processes distributed on 2 nodes 61524 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card CELL_DOFREE='IBRAV', ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Presently stress not available with electric field and gates WARNING: atomic wfc # 2 for atom typeZn has zero norm WARNING: atomic wfc # 4 for atom typeZn has zero norm R & G space division: proc/nbgrp/npool/nimage = 40 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1021 511 127 101655 35942 4491 Max 1022 512 128 101658 35944 4494 Sum 40859 20449 5101 4066271 1437721 179689 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 56.6918 a.u. unit-cell volume = 17787.8757 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 568.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 56.691784 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.162470 0.281407 0.000000 ) a(3) = ( 0.000000 0.000000 0.346920 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 3.553576 0.000000 ) b(3) = ( 0.000000 0.000000 2.882509 ) PseudoPot. # 1 for Zn read from file: /project/phils/rhall/pseudo/Zn.pbe-tm-semi-gipaw-dc.UPF MD5 check sum: 3438ef3eb64c971b81214bbe6b9fac0d Pseudo is Norm-conserving + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1601 points, 2 beta functions with: l(1) = 2 l(2) = 1 atomic species valence mass pseudopotential Zn 12.00 65.38000 Zn( 1.00) Starting magnetic structure atomic species magnetization Zn 0.100 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Zn tau( 1) = ( 0.2225382 0.1278260 0.2655555 ) -------------------------------------------- DFT-D3 Dispersion Correction (3-body terms): -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 Zn 0.000 681.04 Zn 1.942 306.91 Values used: atom Coordination number R0_AB[au] C6 C8 Zn 0.000 3.053 681.04 53103.64 Molecular C6 ( Ry / a.u.^6 ) = 681.04 number of k points= 1 Gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 4066271 G-vectors FFT dimensions: ( 432, 144, 150) Smooth grid: 1437721 G-vectors FFT dimensions: ( 320, 100, 108) Estimated max dynamical RAM per process > 144.86 MB Estimated total dynamical RAM > 5.66 GB Generating pointlists ... new r_m : 0.1340 (alat units) 7.5988 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 11.0000, renormalised to 12.0000 negative rho (up, down): 1.316E-05 1.077E-05 Adding external electric field Computed dipole along edir(1) : Dipole 0.0000 Ry au, 0.0000 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0000 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.0000 Ry au, 0.0000 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0000 Ry Total length 53.8572 bohr Starting wfcs are 9 randomized atomic wfcs + 1 random wfcs total cpu time spent up to now is 6.7 secs Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 2.366E-01 1.891E-01 Adding external electric field Computed dipole along edir(1) : Dipole 0.4908 Ry au, 1.2476 Debye Dipole field 0.0003 Ry au, Potential amp. -0.0374 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.4908 Ry au, 1.2476 Debye Dipole field 0.0003 Ry au, Potential amp. -0.0374 Ry Total length 53.8572 bohr total cpu time spent up to now is 25.4 secs total energy = -127.28793532 Ry estimated scf accuracy < 50.61401387 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.88 Bohr mag/cell iteration # 2 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.009E-01 1.644E-01 Adding external electric field Computed dipole along edir(1) : Dipole 0.4720 Ry au, 1.1996 Debye Dipole field 0.0003 Ry au, Potential amp. -0.0359 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.4720 Ry au, 1.1996 Debye Dipole field 0.0003 Ry au, Potential amp. -0.0359 Ry Total length 53.8572 bohr total cpu time spent up to now is 33.7 secs total energy = -132.96528879 Ry estimated scf accuracy < 0.08123344 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 3 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.77E-04, avg # of iterations = 4.0 negative rho (up, down): 1.052E-01 1.047E-01 Adding external electric field Computed dipole along edir(1) : Dipole 0.3957 Ry au, 1.0058 Debye Dipole field 0.0003 Ry au, Potential amp. -0.0301 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.3957 Ry au, 1.0058 Debye Dipole field 0.0003 Ry au, Potential amp. -0.0301 Ry Total length 53.8572 bohr total cpu time spent up to now is 42.4 secs total energy = -132.97653040 Ry estimated scf accuracy < 0.04671642 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 4 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 5.0 negative rho (up, down): 7.972E-02 8.355E-02 Adding external electric field Computed dipole along edir(1) : Dipole 0.3348 Ry au, 0.8510 Debye Dipole field 0.0002 Ry au, Potential amp. -0.0255 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.3348 Ry au, 0.8510 Debye Dipole field 0.0002 Ry au, Potential amp. -0.0255 Ry Total length 53.8572 bohr total cpu time spent up to now is 50.8 secs total energy = -132.97727718 Ry estimated scf accuracy < 0.00616862 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 5 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 13.5 negative rho (up, down): 4.161E-02 4.194E-02 Adding external electric field Computed dipole along edir(1) : Dipole 0.0392 Ry au, 0.0997 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0030 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.0392 Ry au, 0.0997 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0030 Ry Total length 53.8572 bohr total cpu time spent up to now is 61.2 secs total energy = -132.97279761 Ry estimated scf accuracy < 0.00506171 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 6 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 6.0 negative rho (up, down): 3.689E-02 3.709E-02 Adding external electric field Computed dipole along edir(1) : Dipole -0.0786 Ry au, -0.1999 Debye Dipole field -0.0001 Ry au, Potential amp. 0.0060 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0786 Ry au, -0.1999 Debye Dipole field -0.0001 Ry au, Potential amp. 0.0060 Ry Total length 53.8572 bohr total cpu time spent up to now is 72.5 secs total energy = -132.97222606 Ry estimated scf accuracy < 0.00144801 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 7 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 8.5 negative rho (up, down): 2.793E-02 2.767E-02 Adding external electric field Computed dipole along edir(1) : Dipole -0.3402 Ry au, -0.8647 Debye Dipole field -0.0002 Ry au, Potential amp. 0.0259 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.3402 Ry au, -0.8647 Debye Dipole field -0.0002 Ry au, Potential amp. 0.0259 Ry Total length 53.8572 bohr total cpu time spent up to now is 80.9 secs total energy = -132.97230555 Ry estimated scf accuracy < 0.00106494 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 8 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.87E-06, avg # of iterations = 11.0 negative rho (up, down): 1.917E-02 1.925E-02 Adding external electric field Computed dipole along edir(1) : Dipole -0.3310 Ry au, -0.8412 Debye Dipole field -0.0002 Ry au, Potential amp. 0.0252 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.3310 Ry au, -0.8412 Debye Dipole field -0.0002 Ry au, Potential amp. 0.0252 Ry Total length 53.8572 bohr total cpu time spent up to now is 91.2 secs total energy = -132.97225355 Ry estimated scf accuracy < 0.00044741 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 9 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 4.0 negative rho (up, down): 1.190E-02 1.181E-02 Adding external electric field Computed dipole along edir(1) : Dipole -0.2640 Ry au, -0.6709 Debye Dipole field -0.0002 Ry au, Potential amp. 0.0201 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.2640 Ry au, -0.6709 Debye Dipole field -0.0002 Ry au, Potential amp. 0.0201 Ry Total length 53.8572 bohr total cpu time spent up to now is 103.8 secs total energy = -132.97189274 Ry estimated scf accuracy < 0.00028402 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 16.5 negative rho (up, down): 3.579E-03 3.448E-03 Adding external electric field Computed dipole along edir(1) : Dipole -0.0611 Ry au, -0.1552 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0046 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0611 Ry au, -0.1552 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0046 Ry Total length 53.8572 bohr total cpu time spent up to now is 121.4 secs total energy = -132.97173948 Ry estimated scf accuracy < 0.00011269 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.39E-07, avg # of iterations = 18.0 negative rho (up, down): 3.238E-03 2.676E-03 Adding external electric field Computed dipole along edir(1) : Dipole -0.0264 Ry au, -0.0671 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0020 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0264 Ry au, -0.0671 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0020 Ry Total length 53.8572 bohr total cpu time spent up to now is 135.0 secs total energy = -132.97174520 Ry estimated scf accuracy < 0.00001043 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 7.5 negative rho (up, down): 9.750E-04 1.006E-03 Adding external electric field Computed dipole along edir(1) : Dipole -0.0050 Ry au, -0.0126 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0004 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0050 Ry au, -0.0126 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0004 Ry Total length 53.8572 bohr total cpu time spent up to now is 149.9 secs total energy = -132.97175655 Ry estimated scf accuracy < 0.00000505 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 6.0 negative rho (up, down): 6.552E-04 7.014E-04 Adding external electric field Computed dipole along edir(1) : Dipole -0.0079 Ry au, -0.0201 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0006 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0079 Ry au, -0.0201 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0006 Ry Total length 53.8572 bohr total cpu time spent up to now is 168.2 secs total energy = -132.97175207 Ry estimated scf accuracy < 0.00000138 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 14 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 8.5 Adding external electric field Computed dipole along edir(1) : Dipole 0.0013 Ry au, 0.0033 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0001 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.0013 Ry au, 0.0033 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0001 Ry Total length 53.8572 bohr Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.134) charge= 11.9984 magn= -0.0000 total cpu time spent up to now is 169.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (179689 PWs) bands (ev): -10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904 -0.9660 -0.2859 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (179689 PWs) bands (ev): -10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894 -0.9652 -0.2848 the Fermi energy is -5.1491 ev ! total energy = -132.97175590 Ry estimated scf accuracy < 0.00000076 Ry smearing contrib. (-TS) = -0.00000000 Ry internal energy E=F+TS = -132.97175590 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -179.13301351 Ry hartree contribution = 98.11086519 Ry xc contribution = -42.89820298 Ry ewald contribution = -9.05136535 Ry DFT-D3 Dispersion = -0.00003924 Ry electric field correction = 0.00000000 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 14 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The non-local contrib. to forces atom 1 type 1 force = -0.00075880 0.00034555 0.00033029 The ionic contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The local contribution to forces atom 1 type 1 force = -0.00131576 -0.00009953 0.00033131 The core correction contribution to forces atom 1 type 1 force = -0.00009077 0.00002628 0.00003827 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00244572 -0.00031165 -0.00083241 DFT-D3 dispersion contribution to forces: atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.002602 Writing all to output data dir ./trial.epr.save/ init_run : 5.92s CPU 6.31s WALL ( 1 calls) electrons : 160.03s CPU 163.22s WALL ( 1 calls) forces : 2.58s CPU 2.60s WALL ( 1 calls) force_dftd3 : 0.00s CPU 0.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.13s CPU 0.18s WALL ( 1 calls) potinit : 1.38s CPU 1.60s WALL ( 1 calls) hinit0 : 2.41s CPU 2.50s WALL ( 1 calls) Called by electrons: c_bands : 6.20s CPU 6.26s WALL ( 14 calls) sum_band : 2.17s CPU 2.23s WALL ( 14 calls) v_of_rho : 7.36s CPU 9.81s WALL ( 15 calls) mix_rho : 143.64s CPU 144.13s WALL ( 14 calls) energy_dftd3 : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 60 calls) init_us_2:cp : 0.05s CPU 0.05s WALL ( 60 calls) cegterg : 6.12s CPU 6.17s WALL ( 28 calls) Called by *egterg: cdiaghg : 0.05s CPU 0.09s WALL ( 258 calls) h_psi : 5.71s CPU 5.76s WALL ( 260 calls) g_psi : 0.02s CPU 0.02s WALL ( 230 calls) Called by h_psi: h_psi:calbec : 0.12s CPU 0.13s WALL ( 260 calls) vloc_psi : 5.54s CPU 5.58s WALL ( 260 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 260 calls) General routines calbec : 0.12s CPU 0.13s WALL ( 268 calls) fft : 5.49s CPU 7.61s WALL ( 356 calls) ffts : 77.14s CPU 77.40s WALL ( 16003 calls) fftw : 4.47s CPU 4.51s WALL ( 2150 calls) interpolate : 0.67s CPU 0.71s WALL ( 30 calls) Parallel routines PWSCF : 2m48.89s CPU 2m53.39s WALL This run was terminated on: 16:33: 0 5Nov2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Program GIPAW v.7.2 starts on 5Nov2023 at 16:33: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 40 processors MPI processes distributed on 2 nodes R & G space division: proc/nbgrp/npool/nimage = 40 61140 MiB available memory on the printing compute node when the environment starts ***** This is GIPAW git revision ***** ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) ***** ***** in publications or presentations arising from this work. ***** Parallelizing q-star over 1 images Waiting for input... Reading input from standard input ------------------- Input file: -------------------- &inputgipaw job = 'g_tensor' prefix = 'trial.epr' tmp_dir = '/work/rhall/qe/EPR/' restart_mode = 'from_scratch' verbosity = 'high' diagonalization = 'cg' q_gipaw = 0.01 spline_ps = .true. / Reading xml data from directory: /work/rhall/qe/EPR/trial.epr.save/ WARNING: atomic wfc # 2 for atom typeZn has zero norm WARNING: atomic wfc # 4 for atom typeZn has zero norm IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1021 511 127 101655 35942 4491 Max 1022 512 128 101658 35944 4494 Sum 40859 20449 5101 4066271 1437721 179689 Using Slab Decomposition Adding external electric field Computed dipole along edir(1) : Dipole 0.0013 Ry au, 0.0033 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0001 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.0013 Ry au, 0.0033 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0001 Ry Total length 53.8572 bohr Reading collected, re-writing distributed wavefunctions Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used GIPAW projectors ----------------------------------------------- atom= Zn l=0 rc= 2.0000 rs= 1.3333 atom= Zn l=0 rc= 2.0000 rs= 1.3333 atom= Zn l=1 rc= 2.0000 rs= 1.3333 atom= Zn l=1 rc= 2.0000 rs= 1.3333 atom= Zn l=2 rc= 2.0000 rs= 1.3333 projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= 0.99736377 projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99793902 ----------------------------------------------------------------- GIPAW integrals: ------------------------------------------- Atom i/j nmr_para nmr_dia epr_rmc epr_para epr_dia Zn 1 1 0.44E+04 0.29E+00 0.16E+02 0.26E+06 0.31E+02 Zn 2 1 0.44E+04 0.27E+00 0.16E+02 0.26E+06 0.31E+02 Zn 2 2 0.44E+04 0.24E+00 0.16E+02 0.27E+06 0.31E+02 Zn 3 3 0.49E+02 0.41E+00 0.18E+02 0.28E+04 0.34E+02 Zn 4 3 0.48E+02 0.36E+00 0.17E+02 0.27E+04 0.34E+02 Zn 4 4 0.46E+02 0.32E+00 0.17E+02 0.27E+04 0.33E+02 Zn 5 5 0.80E+01 0.43E+00 0.11E+02 0.44E+03 0.54E+02 ------------------------------------------------------------ smearing ngauss= 0 degauss= 0.0100 Ry alpha_pv= 5.4085 eV Number of occupied bands for each k-point: k-point: 1 nbnd_occ= 6 k-point: 2 nbnd_occ= 6 q-space interpolation up to 85.20 Rydberg GIPAW job: g_tensor Largest allocated arrays est. size (Mb) dimensions KS wavefunctions at k 0.69 Mb ( 4493, 10) KS wavefunctions at k+q 0.69 Mb ( 4493, 10) First-order wavefunctions 6.86 Mb ( 4493, 10, 10) Charge/spin density 1.46 Mb ( 96000, 2) Induced current 13.18 Mb ( 96000, 3,3,2) Induced magnetic field 13.18 Mb ( 96000, 3,3,2) NL pseudopotentials 0.55 Mb ( 4493, 8) GIPAW NL terms 0.89 Mb ( 4493, 13) (RHO,ZETA) => (RHO_UP,RHO_DOWN) select_spin: s_maj=1 s_min=2 rho_diff= 0.000000 (RHO_UP,RHO_DOWN) => (RHO,ZETA) Computing the magnetic susceptibility isolve=1 ethr= 0.1000E-13 Starting from scratch k-point # 1 of 2 pool # 1 cpu time: 6.0 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 22.8 eigenvalues at k: -10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904 -0.9660 -0.2859 eigenvalues at k+q: -10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0483 -0.9951 -0.9705 -0.2531 cgsolve_all iterations 48 anorm= 0.80E-07 cgsolve_all iterations 47 anorm= 0.72E-07 cgsolve_all iterations 47 anorm= 0.79E-07 compute_u_kq: q = ( 0.0902, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 63.0 eigenvalues at k: -10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904 -0.9660 -0.2859 eigenvalues at k+q: -10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0482 -0.9951 -0.9709 -0.2520 cgsolve_all iterations 47 anorm= 0.87E-07 cgsolve_all iterations 47 anorm= 0.79E-07 cgsolve_all iterations 47 anorm= 0.75E-07 compute_u_kq: q = ( -0.0902, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 67.0 eigenvalues at k: -10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904 -0.9660 -0.2859 eigenvalues at k+q: -10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0482 -0.9951 -0.9709 -0.2520 cgsolve_all iterations 47 anorm= 0.87E-07 cgsolve_all iterations 47 anorm= 0.79E-07 cgsolve_all iterations 47 anorm= 0.75E-07 compute_u_kq: q = ( 0.0000, 0.0902, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 74.2 eigenvalues at k: -10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904 -0.9660 -0.2859 eigenvalues at k+q: -10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0481 -0.9950 -0.9716 -0.2512 cgsolve_all iterations 47 anorm= 0.82E-07 cgsolve_all iterations 47 anorm= 0.85E-07 cgsolve_all iterations 47 anorm= 0.81E-07 compute_u_kq: q = ( 0.0000, -0.0902, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 63.4 eigenvalues at k: -10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904 -0.9660 -0.2859 eigenvalues at k+q: -10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0481 -0.9950 -0.9716 -0.2512 cgsolve_all iterations 47 anorm= 0.82E-07 cgsolve_all iterations 47 anorm= 0.85E-07 cgsolve_all iterations 47 anorm= 0.81E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0902) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 50.0 eigenvalues at k: -10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904 -0.9660 -0.2859 eigenvalues at k+q: -10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0481 -0.9961 -0.9705 -0.2509 cgsolve_all iterations 47 anorm= 0.80E-07 cgsolve_all iterations 47 anorm= 0.78E-07 cgsolve_all iterations 47 anorm= 0.75E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0902) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 50.1 eigenvalues at k: -10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904 -0.9660 -0.2859 eigenvalues at k+q: -10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0481 -0.9961 -0.9705 -0.2509 cgsolve_all iterations 47 anorm= 0.80E-07 cgsolve_all iterations 47 anorm= 0.78E-07 cgsolve_all iterations 47 anorm= 0.75E-07 k-point # 2 of 2 pool # 1 cpu time: 77.8 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 21.6 eigenvalues at k: -10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894 -0.9652 -0.2848 eigenvalues at k+q: -10.0255 -10.0250 -10.0250 -10.0248 -10.0246 -5.8896 -1.0482 -0.9951 -0.9705 -0.2530 cgsolve_all iterations 48 anorm= 0.79E-07 cgsolve_all iterations 47 anorm= 0.69E-07 cgsolve_all iterations 47 anorm= 0.77E-07 compute_u_kq: q = ( 0.0902, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 67.6 eigenvalues at k: -10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894 -0.9652 -0.2848 eigenvalues at k+q: -10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0482 -0.9950 -0.9709 -0.2519 cgsolve_all iterations 47 anorm= 0.86E-07 cgsolve_all iterations 47 anorm= 0.77E-07 cgsolve_all iterations 47 anorm= 0.79E-07 compute_u_kq: q = ( -0.0902, 0.0000, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 65.6 eigenvalues at k: -10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894 -0.9652 -0.2848 eigenvalues at k+q: -10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0482 -0.9950 -0.9709 -0.2519 cgsolve_all iterations 47 anorm= 0.86E-07 cgsolve_all iterations 47 anorm= 0.77E-07 cgsolve_all iterations 47 anorm= 0.79E-07 compute_u_kq: q = ( 0.0000, 0.0902, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 68.0 eigenvalues at k: -10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894 -0.9652 -0.2848 eigenvalues at k+q: -10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0481 -0.9950 -0.9716 -0.2511 cgsolve_all iterations 47 anorm= 0.81E-07 cgsolve_all iterations 47 anorm= 0.83E-07 cgsolve_all iterations 47 anorm= 0.79E-07 compute_u_kq: q = ( 0.0000, -0.0902, 0.0000) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 67.9 eigenvalues at k: -10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894 -0.9652 -0.2848 eigenvalues at k+q: -10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0481 -0.9950 -0.9716 -0.2511 cgsolve_all iterations 47 anorm= 0.81E-07 cgsolve_all iterations 47 anorm= 0.83E-07 cgsolve_all iterations 47 anorm= 0.79E-07 compute_u_kq: q = ( 0.0000, 0.0000, 0.0902) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 47.5 eigenvalues at k: -10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894 -0.9652 -0.2848 eigenvalues at k+q: -10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0481 -0.9961 -0.9705 -0.2508 cgsolve_all iterations 47 anorm= 0.79E-07 cgsolve_all iterations 47 anorm= 0.77E-07 cgsolve_all iterations 47 anorm= 0.79E-07 compute_u_kq: q = ( 0.0000, 0.0000, -0.0902) Rotating WFCS ethr = 1.00E-14, avg # of iterations = 47.7 eigenvalues at k: -10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894 -0.9652 -0.2848 eigenvalues at k+q: -10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0481 -0.9961 -0.9705 -0.2508 cgsolve_all iterations 47 anorm= 0.79E-07 cgsolve_all iterations 47 anorm= 0.77E-07 cgsolve_all iterations 47 anorm= 0.79E-07 End of magnetic susceptibility calculation f-sum rule (1st term): -11.9970 -0.0040 -0.0000 -0.0040 -11.9924 0.0000 -0.0000 0.0000 -11.9949 f-sum rule (2nd term): 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 f-sum rule (should be -12.0000): -11.9970 -0.0040 -0.0000 -0.0040 -11.9924 0.0000 -0.0000 0.0000 -11.9949 chi_bare pGv (HH) in paratec units: -5.976616 0.012943 -0.001462 0.013301 -5.981299 -0.000272 -0.001415 -0.000213 -5.932287 -5.976616 0.012943 -0.001462 0.013301 -5.981299 -0.000272 -0.001415 -0.000213 -5.932287 chi_bare vGv (VV) in paratec units: -5.020181 0.012806 -0.002505 0.012941 -5.026269 -0.000146 -0.002520 -0.000072 -4.976092 -5.020181 0.012806 -0.002505 0.012941 -5.026269 -0.000146 -0.002520 -0.000072 -4.976092 chi_bare pGv (HH) in 10^{-6} cm^3/mol: -28.4014 0.0615 -0.0069 0.0632 -28.4237 -0.0013 -0.0067 -0.0010 -28.1908 chi_bare vGv (VV) in 10^{-6} cm^3/mol: -23.8564 0.0609 -0.0119 0.0615 -23.8853 -0.0007 -0.0120 -0.0003 -23.6469 (RHO,ZETA) => (RHO_UP,RHO_DOWN) Contributions to the EPR g-tensor (in ppm): ----------------------------- Relativistic mass correction bare : -0.07 Relativistic mass correction gipaw: -0.02 Delta_g SO - bare term: 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 Delta_g SO - diamagnetic term: 0.02 0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.02 Delta_g SO - paragnetic term: -0.80 -0.02 0.03 -0.07 -0.88 0.02 0.02 -0.03 -0.79 Delta_g SOO - a la Paratec: 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 Delta_g SOO - Eq.(7): 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.02 Delta_g total (SOO a la Paratec): --------------------------------------- -0.85 -0.02 0.03 -0.07 -0.92 0.02 0.02 -0.03 -0.83 Delta_g total (SOO as in Eq.(7)): --------------------------------------- -0.85 -0.02 0.03 -0.07 -0.92 0.02 0.02 -0.03 -0.83 Initialization: gipaw_setup : 0.09s CPU 0.17s WALL ( 1 calls) Linear response greenf : 79.55s CPU 79.90s WALL ( 42 calls) cgsolve : 79.36s CPU 79.72s WALL ( 42 calls) ch_psi : 77.37s CPU 77.71s WALL ( 1976 calls) h_psiq : 74.48s CPU 74.80s WALL ( 1976 calls) Apply operators h_psi : 124.68s CPU 125.25s WALL ( 9408 calls) apply_vel : 0.45s CPU 0.45s WALL ( 42 calls) Induced current j_para : 5.02s CPU 5.04s WALL ( 24 calls) biot_savart : 0.71s CPU 1.01s WALL ( 1 calls) Other routines General routines calbec : 5.87s CPU 5.93s WALL ( 20950 calls) fft : 1.47s CPU 2.22s WALL ( 86 calls) ffts : 0.18s CPU 0.19s WALL ( 20 calls) fftw : 83.93s CPU 84.23s WALL ( 40952 calls) davcio : 0.01s CPU 0.02s WALL ( 32 calls) Parallel routines fft_scatter : 49.43s CPU 49.92s WALL ( 41058 calls) Plugins GIPAW : 2m28.43s CPU 2m31.23s WALL This run was terminated on: 16:35:34 5Nov2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=