Program PWSCF v.7.2 starts on 5Nov2023 at 12:26:12 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 61569 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) Hubbard projectors: ortho-atomic Hubbard parameters of DFT+U (Dudarev formulation) in eV: U(Zn-3d) = 5.2000 Internal variables: lda_plus_u = T, lda_plus_u_kind = 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 > 145.89 MB Estimated total dynamical RAM > 5.70 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 HUBBARD OCCUPATIONS: =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 5.00000 5.00000 10.00000 Atomic magnetic moment for atom 1 = 0.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 SPIN 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 Number of occupied Hubbard levels = 10.0000 Atomic wfc used for Hubbard projectors are orthogonalized Starting wfcs are 9 randomized atomic wfcs + 1 random wfcs total cpu time spent up to now is 6.6 secs Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.78421 2.43315 7.21736 Atomic magnetic moment for atom 1 = 2.35106 SPIN 1 eigenvalues: 0.957 0.957 0.957 0.957 0.957 eigenvectors (columns): 0.646 0.139 -0.091 0.464 0.582 -0.286 0.328 0.363 -0.475 0.674 0.274 -0.847 0.333 -0.265 0.162 -0.569 -0.393 -0.515 0.278 0.423 -0.319 -0.038 0.696 0.641 -0.039 occupation matrix ns (before diag.): 0.957 0.000 -0.000 0.000 0.000 0.000 0.957 0.000 -0.000 -0.000 -0.000 0.000 0.957 0.000 0.000 0.000 -0.000 0.000 0.957 -0.000 0.000 -0.000 0.000 -0.000 0.957 SPIN 2 eigenvalues: 0.485 0.485 0.487 0.488 0.489 eigenvectors (columns): -0.067 -0.237 0.065 0.446 -0.858 0.306 -0.215 -0.844 0.352 0.155 -0.920 0.184 -0.305 0.147 0.074 0.120 0.547 -0.409 -0.543 -0.474 0.204 0.752 0.151 0.601 0.100 occupation matrix ns (before diag.): 0.488 -0.000 -0.000 0.001 0.000 -0.000 0.487 0.001 -0.000 0.000 -0.000 0.001 0.485 -0.000 0.000 0.001 -0.000 -0.000 0.487 -0.001 0.000 0.000 0.000 -0.001 0.486 Number of occupied Hubbard levels = 7.2174 negative rho (up, down): 1.143E-01 6.024E-02 Adding external electric field Computed dipole along edir(1) : Dipole 1.4215 Ry au, 3.6131 Debye Dipole field 0.0010 Ry au, Potential amp. -0.1082 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 1.4215 Ry au, 3.6131 Debye Dipole field 0.0010 Ry au, Potential amp. -0.1082 Ry Total length 53.8572 bohr total cpu time spent up to now is 21.9 secs total energy = -132.35826020 Ry estimated scf accuracy < 12.90745667 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 3.06 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): 1.223E-01 8.066E-02 Adding external electric field Computed dipole along edir(1) : Dipole 1.5041 Ry au, 3.8231 Debye Dipole field 0.0011 Ry au, Potential amp. -0.1145 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 1.5041 Ry au, 3.8231 Debye Dipole field 0.0011 Ry au, Potential amp. -0.1145 Ry Total length 53.8572 bohr total cpu time spent up to now is 28.5 secs total energy = -132.91053587 Ry estimated scf accuracy < 0.91410735 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.31 Bohr mag/cell iteration # 3 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.62E-03, avg # of iterations = 1.0 negative rho (up, down): 1.269E-01 1.187E-01 Adding external electric field Computed dipole along edir(1) : Dipole 1.5554 Ry au, 3.9534 Debye Dipole field 0.0011 Ry au, Potential amp. -0.1184 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 1.5554 Ry au, 3.9534 Debye Dipole field 0.0011 Ry au, Potential amp. -0.1184 Ry Total length 53.8572 bohr total cpu time spent up to now is 35.4 secs total energy = -132.96317773 Ry estimated scf accuracy < 0.36289660 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 4 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 1.5 negative rho (up, down): 1.202E-01 1.203E-01 Adding external electric field Computed dipole along edir(1) : Dipole 1.4818 Ry au, 3.7664 Debye Dipole field 0.0010 Ry au, Potential amp. -0.1128 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 1.4818 Ry au, 3.7664 Debye Dipole field 0.0010 Ry au, Potential amp. -0.1128 Ry Total length 53.8572 bohr total cpu time spent up to now is 42.7 secs total energy = -132.98495972 Ry estimated scf accuracy < 0.04349066 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 5 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 6.0 negative rho (up, down): 9.166E-02 9.211E-02 Adding external electric field Computed dipole along edir(1) : Dipole 1.1661 Ry au, 2.9639 Debye Dipole field 0.0008 Ry au, Potential amp. -0.0887 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 1.1661 Ry au, 2.9639 Debye Dipole field 0.0008 Ry au, Potential amp. -0.0887 Ry Total length 53.8572 bohr total cpu time spent up to now is 52.1 secs total energy = -132.97719234 Ry estimated scf accuracy < 0.02198095 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 = 1.83E-04, avg # of iterations = 2.5 negative rho (up, down): 6.181E-02 6.182E-02 Adding external electric field Computed dipole along edir(1) : Dipole 0.7315 Ry au, 1.8593 Debye Dipole field 0.0005 Ry au, Potential amp. -0.0557 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.7315 Ry au, 1.8593 Debye Dipole field 0.0005 Ry au, Potential amp. -0.0557 Ry Total length 53.8572 bohr total cpu time spent up to now is 63.4 secs total energy = -132.97356431 Ry estimated scf accuracy < 0.00666640 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 5.0 negative rho (up, down): 3.440E-02 3.446E-02 Adding external electric field Computed dipole along edir(1) : Dipole 0.1879 Ry au, 0.4775 Debye Dipole field 0.0001 Ry au, Potential amp. -0.0143 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.1879 Ry au, 0.4775 Debye Dipole field 0.0001 Ry au, Potential amp. -0.0143 Ry Total length 53.8572 bohr total cpu time spent up to now is 76.6 secs total energy = -132.97200996 Ry estimated scf accuracy < 0.00330023 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 = 2.75E-05, avg # of iterations = 5.0 negative rho (up, down): 2.443E-02 2.453E-02 Adding external electric field Computed dipole along edir(1) : Dipole 0.2378 Ry au, 0.6045 Debye Dipole field 0.0002 Ry au, Potential amp. -0.0181 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole 0.2378 Ry au, 0.6045 Debye Dipole field 0.0002 Ry au, Potential amp. -0.0181 Ry Total length 53.8572 bohr total cpu time spent up to now is 88.2 secs total energy = -132.97163459 Ry estimated scf accuracy < 0.00165276 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.0 negative rho (up, down): 1.617E-02 1.616E-02 Adding external electric field Computed dipole along edir(1) : Dipole -0.0096 Ry au, -0.0245 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0007 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0096 Ry au, -0.0245 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0007 Ry Total length 53.8572 bohr total cpu time spent up to now is 99.9 secs total energy = -132.97141187 Ry estimated scf accuracy < 0.00058860 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 = 4.90E-06, avg # of iterations = 14.5 negative rho (up, down): 1.244E-02 1.256E-02 Adding external electric field Computed dipole along edir(1) : Dipole -0.0819 Ry au, -0.2081 Debye Dipole field -0.0001 Ry au, Potential amp. 0.0062 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0819 Ry au, -0.2081 Debye Dipole field -0.0001 Ry au, Potential amp. 0.0062 Ry Total length 53.8572 bohr total cpu time spent up to now is 110.7 secs total energy = -132.97135470 Ry estimated scf accuracy < 0.00162222 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 = 4.90E-06, avg # of iterations = 2.0 negative rho (up, down): 7.674E-03 7.585E-03 Adding external electric field Computed dipole along edir(1) : Dipole -0.1067 Ry au, -0.2712 Debye Dipole field -0.0001 Ry au, Potential amp. 0.0081 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.1067 Ry au, -0.2712 Debye Dipole field -0.0001 Ry au, Potential amp. 0.0081 Ry Total length 53.8572 bohr total cpu time spent up to now is 122.2 secs total energy = -132.97110182 Ry estimated scf accuracy < 0.00104732 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 = 4.90E-06, avg # of iterations = 8.0 negative rho (up, down): 4.964E-03 4.910E-03 Adding external electric field Computed dipole along edir(1) : Dipole -0.0919 Ry au, -0.2336 Debye Dipole field -0.0001 Ry au, Potential amp. 0.0070 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0919 Ry au, -0.2336 Debye Dipole field -0.0001 Ry au, Potential amp. 0.0070 Ry Total length 53.8572 bohr total cpu time spent up to now is 134.5 secs total energy = -132.97113020 Ry estimated scf accuracy < 0.00021818 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 = 1.82E-06, avg # of iterations = 5.5 negative rho (up, down): 3.157E-03 3.147E-03 Adding external electric field Computed dipole along edir(1) : Dipole -0.0487 Ry au, -0.1238 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0037 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0487 Ry au, -0.1238 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0037 Ry Total length 53.8572 bohr total cpu time spent up to now is 150.9 secs total energy = -132.97109109 Ry estimated scf accuracy < 0.00014229 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 = 1.19E-06, avg # of iterations = 15.5 negative rho (up, down): 2.661E-03 2.651E-03 Adding external electric field Computed dipole along edir(1) : Dipole -0.0213 Ry au, -0.0540 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0016 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0213 Ry au, -0.0540 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0016 Ry Total length 53.8572 bohr total cpu time spent up to now is 165.1 secs total energy = -132.97105646 Ry estimated scf accuracy < 0.00002173 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 15 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 6.5 negative rho (up, down): 8.372E-04 8.381E-04 Adding external electric field Computed dipole along edir(1) : Dipole -0.0045 Ry au, -0.0115 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0003 Ry Total length 53.8572 bohr Adding external electric field Computed dipole along edir(1) : Dipole -0.0045 Ry au, -0.0115 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0003 Ry Total length 53.8572 bohr total cpu time spent up to now is 187.2 secs total energy = -132.97105758 Ry estimated scf accuracy < 0.00001399 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 16 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 12.0 negative rho (up, down): 5.358E-04 5.301E-04 Adding external electric field Computed dipole along edir(1) : Dipole 0.0010 Ry au, 0.0026 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 0.0010 Ry au, 0.0026 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0001 Ry Total length 53.8572 bohr total cpu time spent up to now is 203.7 secs total energy = -132.97105768 Ry estimated scf accuracy < 0.00000232 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 17 ecut= 71.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 5.0 Adding external electric field Computed dipole along edir(1) : Dipole 0.0007 Ry au, 0.0019 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 0.0007 Ry au, 0.0019 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= 11.9983 magn= -0.0000 total cpu time spent up to now is 204.9 secs End of self-consistent calculation =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99838 4.99838 9.99675 Atomic magnetic moment for atom 1 = -0.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): -0.336 -0.006 -0.016 -0.097 0.937 -0.009 0.114 0.992 0.042 0.019 0.031 -0.992 0.111 0.049 0.012 0.468 -0.023 0.043 -0.879 0.077 0.817 0.050 -0.024 0.462 0.341 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 -0.000 0.000 0.000 0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 -0.000 0.000 0.000 0.000 -0.000 1.000 SPIN 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 0.026 -0.277 -0.008 0.163 -0.947 0.256 0.043 0.964 0.055 -0.004 -0.963 -0.074 0.259 0.013 -0.004 -0.041 0.486 -0.060 0.871 0.008 -0.067 0.825 0.006 -0.460 -0.322 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 -0.000 0.000 0.000 1.000 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 -0.000 -0.000 -0.000 1.000 Number of occupied Hubbard levels = 9.9968 ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (179689 PWs) bands (ev): -12.5543 -12.5538 -12.5538 -12.5536 -12.5534 -5.8744 -1.0424 -0.9895 -0.9650 -0.2522 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (179689 PWs) bands (ev): -12.5554 -12.5549 -12.5549 -12.5547 -12.5545 -5.8743 -1.0420 -0.9893 -0.9648 -0.2515 the Fermi energy is -2.6472 ev ! total energy = -132.97105926 Ry estimated scf accuracy < 0.00000080 Ry smearing contrib. (-TS) = -0.00000000 Ry internal energy E=F+TS = -132.97105926 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -179.18574177 Ry hartree contribution = 98.17576377 Ry xc contribution = -42.91029709 Ry ewald contribution = -9.05136535 Ry DFT-D3 Dispersion = -0.00003924 Ry electric field correction = 0.00000000 Ry Hubbard energy = 0.00062043 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 17 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 = -0.00024670 -0.00012604 0.00005497 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 = -0.00070492 -0.00039794 0.00001353 The core correction contribution to forces atom 1 type 1 force = -0.00003585 -0.00001892 0.00000103 The Hubbard contrib. to forces atom 1 type 1 force = -0.00000316 -0.00000164 0.00000062 The SCF correction term to forces atom 1 type 1 force = 0.00101625 0.00057041 -0.00002642 DFT-D3 dispersion contribution to forces: atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.001166 Writing all to output data dir ./trial.epr.save/ init_run : 5.60s CPU 6.17s WALL ( 1 calls) electrons : 194.65s CPU 198.83s WALL ( 1 calls) forces : 2.80s CPU 2.83s WALL ( 1 calls) force_dftd3 : 0.00s CPU 0.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.16s CPU 0.21s WALL ( 1 calls) potinit : 1.30s CPU 1.63s WALL ( 1 calls) hinit0 : 2.13s CPU 2.28s WALL ( 1 calls) Called by electrons: c_bands : 6.82s CPU 6.89s WALL ( 17 calls) sum_band : 2.40s CPU 2.46s WALL ( 17 calls) v_of_rho : 8.10s CPU 11.41s WALL ( 18 calls) mix_rho : 176.42s CPU 176.97s WALL ( 17 calls) energy_dftd3 : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 76 calls) init_us_2:cp : 0.06s CPU 0.06s WALL ( 76 calls) cegterg : 6.72s CPU 6.78s WALL ( 34 calls) Called by *egterg: cdiaghg : 0.04s CPU 0.06s WALL ( 230 calls) h_psi : 6.37s CPU 6.41s WALL ( 232 calls) g_psi : 0.02s CPU 0.02s WALL ( 196 calls) Called by h_psi: h_psi:calbec : 0.11s CPU 0.11s WALL ( 232 calls) vloc_psi : 6.12s CPU 6.16s WALL ( 232 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 232 calls) vhpsi : 0.09s CPU 0.09s WALL ( 232 calls) General routines calbec : 0.19s CPU 0.19s WALL ( 514 calls) fft : 5.71s CPU 8.67s WALL ( 425 calls) ffts : 96.33s CPU 96.62s WALL ( 20790 calls) fftw : 4.57s CPU 4.61s WALL ( 2458 calls) interpolate : 0.80s CPU 0.84s WALL ( 36 calls) davcio : 0.00s CPU 0.03s WALL ( 2 calls) Parallel routines Hubbard U routines new_ns : 0.03s CPU 0.03s WALL ( 17 calls) vhpsi : 0.09s CPU 0.09s WALL ( 232 calls) force_hub : 0.04s CPU 0.04s WALL ( 1 calls) 0.00s GPU ( 1 calls) PWSCF : 3m23.39s CPU 3m29.20s WALL This run was terminated on: 12:29:41 5Nov2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Program GIPAW v.7.2 starts on 5Nov2023 at 16:26:20 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 61449 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 0.0007 Ry au, 0.0019 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 0.0007 Ry au, 0.0019 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= 10.4524 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 =================== HUBBARD OCCUPATIONS =================== ------------------------ ATOM 1 ------------------------ Tr[ns( 1)] (up, down, total) = 4.99838 4.99838 9.99675 Atomic magnetic moment for atom 1 = -0.00000 SPIN 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): -0.336 -0.006 -0.016 -0.097 0.937 -0.009 0.114 0.992 0.042 0.019 0.031 -0.992 0.111 0.049 0.012 0.468 -0.023 0.043 -0.879 0.077 0.817 0.050 -0.024 0.462 0.341 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 -0.000 0.000 0.000 0.000 1.000 -0.000 0.000 0.000 -0.000 -0.000 1.000 -0.000 0.000 0.000 0.000 -0.000 1.000 SPIN 2 eigenvalues: 1.000 1.000 1.000 1.000 1.000 eigenvectors (columns): 0.026 -0.277 -0.008 0.163 -0.947 0.256 0.043 0.964 0.055 -0.004 -0.963 -0.074 0.259 0.013 -0.004 -0.041 0.486 -0.060 0.871 0.008 -0.067 0.825 0.006 -0.460 -0.322 occupation matrix ns (before diag.): 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 -0.000 0.000 0.000 1.000 -0.000 -0.000 0.000 0.000 -0.000 1.000 -0.000 0.000 -0.000 -0.000 -0.000 1.000 Number of occupied Hubbard levels = 9.9968 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: 7.8 compute_u_kq: q = ( 0.0000, 0.0000, 0.0000) From the system error file forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source gipaw.x 0000000000E2CF43 Unknown Unknown Unknown libpthread-2.17.s 00002AD2DE227630 Unknown Unknown Unknown gipaw.x 00000000004EF33C ortho_swfc_ 389 orthoatwfc.f90 gipaw.x 000000000042ABE5 orthoatwfc1_ 47 orthoatwfc1.f90 gipaw.x 00000000004357E8 compute_u_kq_ 105 compute_u_kq.f90 gipaw.x 000000000043D0E8 suscept_crystal_I 460 suscept_crystal.f90 gipaw.x 00000000004396DC suscept_crystal_ 226 suscept_crystal.f90 gipaw.x 0000000000412B50 MAIN__ 155 gipaw_main.f90 gipaw.x 0000000000412682 Unknown Unknown Unknown libc-2.17.so 00002AD2DE456555 __libc_start_main Unknown Unknown gipaw.x 0000000000412591 Unknown Unknown Unknown