Program PWSCF v.7.2 starts on 13May2024 at 23:40:22 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 & OpenMP), running on 48 processor cores Number of MPI processes: 48 Threads/MPI process: 1 MPI processes distributed on 1 nodes 739839 MiB available memory on the printing compute node when the environment starts Reading input from //scratch/puneet.iitr/qe_job__229097-cOHk/T_O2.in Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card CELL_DOFREE = 'IBRAV' ignored Warning: card PRESS_CONV_THR = 0.05 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 gamma-point specific algorithms are used R & G space division: proc/nbgrp/npool/nimage = 48 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 1620 1620 404 187796 187796 23476 Max 1622 1622 406 187802 187802 23482 Sum 77839 77839 19469 9014419 9014419 1126987 Using Pencil Decomposition bravais-lattice index = 12 lattice parameter (alat) = 66.2260 a.u. unit-cell volume = 36322.2049 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 (up: 7.00, down: 5.00) number of Kohn-Sham states= 7 kinetic-energy cutoff = 150.0000 Ry charge density cutoff = 600.0000 Ry scf convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-05 Exchange-correlation= SLA-PW-PBX-PBC ( 1 4 3 4 0 0 0) nstep = 1000 celldm(1)= 66.226019 celldm(2)= 0.429310 celldm(3)= 0.336345 celldm(4)= -0.500000 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) = ( -0.214655 0.371793 0.000000 ) a(3) = ( 0.000000 0.000000 0.336345 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 2.689666 0.000000 ) b(3) = ( 0.000000 0.000000 2.973141 ) PseudoPot. # 1 for O read from file: ./O.upf MD5 check sum: 3e173e9dc2062953e4e95063157df22d Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.1909846 0.1501724 0.2072609 ) 2 O tau( 2) = ( 0.1645821 0.1700340 0.2184847 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 4507210 G-vectors FFT dimensions: ( 540, 225, 180) Estimated max dynamical RAM per process > 126.26 MB Estimated total dynamical RAM > 5.92 GB Generating pointlists ... new r_m : 0.0144 (alat units) 0.9532 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 12.0000, renormalised to 12.0000 negative rho (up, down): 1.124E-03 1.124E-03 Starting wfcs are 8 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 1.0 negative rho (up, down): 3.183E-04 3.306E-04 total cpu time spent up to now is 7.4 secs total energy = -63.78375321 Ry estimated scf accuracy < 0.10446562 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.71E-04, avg # of iterations = 2.0 negative rho (up, down): 4.180E-05 4.685E-05 total cpu time spent up to now is 9.5 secs total energy = -63.80417889 Ry estimated scf accuracy < 0.00852711 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 3 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.11E-05, avg # of iterations = 3.0 negative rho (up, down): 3.792E-06 4.826E-06 total cpu time spent up to now is 11.9 secs total energy = -63.80609702 Ry estimated scf accuracy < 0.00075217 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 4 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.27E-06, avg # of iterations = 2.0 negative rho (up, down): 3.977E-06 4.996E-06 total cpu time spent up to now is 14.2 secs total energy = -63.80624547 Ry estimated scf accuracy < 0.00037708 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 1.5 negative rho (up, down): 2.030E-06 2.763E-06 total cpu time spent up to now is 16.2 secs total energy = -63.80633233 Ry estimated scf accuracy < 0.00007200 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 1.5 negative rho (up, down): 7.333E-09 3.131E-08 total cpu time spent up to now is 18.3 secs total energy = -63.80634774 Ry estimated scf accuracy < 0.00000206 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 4.5 total cpu time spent up to now is 21.0 secs total energy = -63.80634927 Ry estimated scf accuracy < 0.00000053 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.41E-09, avg # of iterations = 2.5 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.014) charge= 2.9588 magn= 0.5785 atom 2 (R=0.014) charge= 2.9586 magn= 0.5785 total cpu time spent up to now is 23.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -32.6844 -20.6339 -13.4530 -13.4525 -13.4024 -6.9811 -6.9804 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -31.4592 -18.7957 -12.5614 -11.3920 -11.3917 -4.4074 -4.4070 highest occupied, lowest unoccupied level (ev): -6.9804 -4.4074 ! total energy = -63.80634940 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.28161372 Ry hartree contribution = 76.42157769 Ry xc contribution = -13.68585469 Ry ewald contribution = 22.73954131 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00369828 0.00276671 0.00157531 atom 2 type 1 force = 0.00369828 -0.00276671 -0.00157531 The non-local contrib. to forces atom 1 type 1 force = -3.10854796 2.33907364 1.32277296 atom 2 type 1 force = 3.10905763 -2.33802924 -1.32025064 The ionic contribution to forces atom 1 type 1 force = 10.20369205 -7.64785228 -4.31446431 atom 2 type 1 force = -10.20369205 7.64785228 4.31446431 The local contribution to forces atom 1 type 1 force = -7.09850378 5.31180421 2.99414285 atom 2 type 1 force = 7.09843027 -5.31214921 -2.99480970 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00016999 0.00012825 0.00007372 atom 2 type 1 force = 0.00007103 -0.00005345 -0.00002936 Total force = 0.006901 Total SCF correction = 0.000244 BFGS Geometry Optimization Energy error = 0.0E+00 Ry Gradient error = 3.7E-03 Ry/Bohr number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.8063493957 Ry new trust radius = 0.0048799146 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O 6.6911559556 5.2643010817 7.2643536185 O 5.7697860444 5.9574289183 7.6560283815 Writing config-only to output data dir ./pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 6.569E-05 6.569E-05 Generating pointlists ... total cpu time spent up to now is 25.2 secs per-process dynamical memory: 10.7 Mb Self-consistent Calculation iteration # 1 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.5 negative rho (up, down): 1.356E-04 1.505E-04 total cpu time spent up to now is 27.9 secs total energy = -63.80632113 Ry estimated scf accuracy < 0.00002561 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 2.0 negative rho (up, down): 5.811E-05 6.573E-05 total cpu time spent up to now is 30.2 secs total energy = -63.80632813 Ry estimated scf accuracy < 0.00000375 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 3.0 negative rho (up, down): 2.323E-06 3.365E-06 total cpu time spent up to now is 32.6 secs total energy = -63.80632935 Ry estimated scf accuracy < 0.00000026 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 3.5 negative rho (up, down): 8.278E-08 2.424E-07 total cpu time spent up to now is 35.0 secs total energy = -63.80632937 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.014) charge= 2.9620 magn= 0.5783 atom 2 (R=0.014) charge= 2.9622 magn= 0.5783 total cpu time spent up to now is 36.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -32.7918 -20.5920 -13.4983 -13.4978 -13.4166 -6.9399 -6.9392 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -31.5711 -18.7543 -12.5716 -11.4378 -11.4376 -4.3651 -4.3647 highest occupied, lowest unoccupied level (ev): -6.9392 -4.3651 ! total energy = -63.80632944 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.52087999 Ry hartree contribution = 76.53793957 Ry xc contribution = -13.69487316 Ry ewald contribution = 22.87148413 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00677064 -0.00508686 -0.00296721 atom 2 type 1 force = -0.00677064 0.00508686 0.00296721 The non-local contrib. to forces atom 1 type 1 force = -3.11544513 2.34434230 1.32557093 atom 2 type 1 force = 3.11622358 -2.34351562 -1.32318073 The ionic contribution to forces atom 1 type 1 force = 10.29034176 -7.71333823 -4.35135560 atom 2 type 1 force = -10.29034176 7.71333823 4.35135560 The local contribution to forces atom 1 type 1 force = -7.16808123 5.36438923 3.02381670 atom 2 type 1 force = 7.16768449 -5.36447705 -3.02433424 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00018387 -0.00013892 -0.00007896 atom 2 type 1 force = -0.00010833 0.00008255 0.00004687 Total force = 0.012690 Total SCF correction = 0.000283 Energy error = 2.0E-05 Ry Gradient error = 6.8E-03 Ry/Bohr number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.8063493957 Ry energy new = -63.8063294443 Ry CASE: energy _new > energy _old new trust radius = 0.0017196018 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (angstrom) O 6.6924233697 5.2633529184 7.2638137535 O 5.7685186303 5.9583770816 7.6565682465 Writing config-only to output data dir ./pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 4.081E-05 4.081E-05 Generating pointlists ... total cpu time spent up to now is 39.0 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 1.0 negative rho (up, down): 8.578E-05 9.586E-05 total cpu time spent up to now is 42.7 secs total energy = -63.80635424 Ry estimated scf accuracy < 0.00001116 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.30E-08, avg # of iterations = 2.0 negative rho (up, down): 3.634E-05 4.170E-05 total cpu time spent up to now is 44.9 secs total energy = -63.80635721 Ry estimated scf accuracy < 0.00000163 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.014) charge= 2.9600 magn= 0.5784 atom 2 (R=0.014) charge= 2.9598 magn= 0.5785 total cpu time spent up to now is 47.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -32.7225 -20.6185 -13.4689 -13.4684 -13.4065 -6.9665 -6.9658 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -31.4975 -18.7815 -12.5656 -11.4077 -11.4075 -4.3923 -4.3919 highest occupied, lowest unoccupied level (ev): -6.9658 -4.3923 ! total energy = -63.80635765 Ry estimated scf accuracy < 0.00000008 Ry The total energy is the sum of the following terms: one-electron contribution = -149.36564142 Ry hartree contribution = 76.46238388 Ry xc contribution = -13.68900825 Ry ewald contribution = 22.78590814 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 3 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00024673 0.00017486 0.00007712 atom 2 type 1 force = 0.00024673 -0.00017486 -0.00007712 The non-local contrib. to forces atom 1 type 1 force = -3.11156463 2.34137169 1.32401679 atom 2 type 1 force = 3.11207294 -2.34033099 -1.32149465 The ionic contribution to forces atom 1 type 1 force = 10.23410064 -7.67083365 -4.32741101 atom 2 type 1 force = -10.23410064 7.67083365 4.32741101 The local contribution to forces atom 1 type 1 force = -7.12241852 5.32988049 3.00433923 atom 2 type 1 force = 7.12241081 -5.33026857 -3.00503151 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00020414 0.00015030 0.00008560 atom 2 type 1 force = 0.00002370 -0.00001497 -0.00000848 Total force = 0.000441 Total SCF correction = 0.000269 SCF correction compared to forces is large: reduce conv_thr to get better values Energy error = 8.3E-06 Ry Gradient error = 2.5E-04 Ry/Bohr number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.8063493957 Ry energy new = -63.8063576476 Ry CASE: energy _new < energy _old new trust radius = 0.0001204097 bohr new conv_thr = 0.0000000010 Ry ATOMIC_POSITIONS (angstrom) O 6.6923701338 5.2633872521 7.2638206191 O 5.7685718662 5.9583427479 7.6565613809 Writing config-only to output data dir ./pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 3.788E-07 3.788E-07 Generating pointlists ... total cpu time spent up to now is 49.0 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.5 negative rho (up, down): 1.185E-06 1.894E-06 total cpu time spent up to now is 52.5 secs total energy = -63.80635760 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 4.5 negative rho (up, down): 7.255E-07 1.268E-06 total cpu time spent up to now is 55.0 secs total energy = -63.80635759 Ry estimated scf accuracy < 0.00000032 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 3.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.014) charge= 2.9600 magn= 0.5785 atom 2 (R=0.014) charge= 2.9599 magn= 0.5784 total cpu time spent up to now is 57.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -32.7246 -20.6176 -13.4697 -13.4692 -13.4072 -6.9653 -6.9646 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -31.5008 -18.7799 -12.5650 -11.4089 -11.4086 -4.3912 -4.3908 highest occupied, lowest unoccupied level (ev): -6.9646 -4.3912 ! total energy = -63.80635764 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -149.37121335 Ry hartree contribution = 76.46496269 Ry xc contribution = -13.68918224 Ry ewald contribution = 22.78907525 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 3 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00025305 -0.00019302 -0.00013115 atom 2 type 1 force = -0.00025305 0.00019302 0.00013115 The non-local contrib. to forces atom 1 type 1 force = -3.11130293 2.34121683 1.32401182 atom 2 type 1 force = 3.11171584 -2.34010016 -1.32144654 The ionic contribution to forces atom 1 type 1 force = 10.23604039 -7.67242286 -4.32858575 atom 2 type 1 force = -10.23604039 7.67242286 4.32858575 The local contribution to forces atom 1 type 1 force = -7.12432488 5.33140522 3.00539164 atom 2 type 1 force = 7.12420285 -5.33170867 -3.00603679 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00001094 0.00001152 0.00000975 atom 2 type 1 force = 0.00001724 -0.00001727 -0.00001266 Total force = 0.000487 Total SCF correction = 0.000033 Energy error = 4.9E-09 Ry Gradient error = 2.5E-04 Ry/Bohr number of scf cycles = 4 number of bfgs steps = 2 energy old = -63.8063576476 Ry energy new = -63.8063576427 Ry CASE: energy _new > energy _old new trust radius = 0.0000564594 bohr trust_radius < trust_radius_min resetting bfgs history new conv_thr = 0.0000000010 Ry ATOMIC_POSITIONS (angstrom) O 6.6922928070 5.2634454510 7.2638545648 O 5.7686491930 5.9582845490 7.6565274352 Writing config-only to output data dir ./pwscf.save/ NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 9.639E-07 9.639E-07 Generating pointlists ... total cpu time spent up to now is 59.2 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 5.0 negative rho (up, down): 2.758E-06 3.783E-06 total cpu time spent up to now is 62.8 secs total energy = -63.80635739 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.10E-10, avg # of iterations = 2.0 negative rho (up, down): 6.981E-07 1.198E-06 total cpu time spent up to now is 65.0 secs total energy = -63.80635741 Ry estimated scf accuracy < 7.6E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 2.0 negative rho (up, down): 8.759E-08 2.316E-07 total cpu time spent up to now is 67.2 secs total energy = -63.80635741 Ry estimated scf accuracy < 1.1E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.25E-12, avg # of iterations = 3.0 total cpu time spent up to now is 69.5 secs total energy = -63.80635741 Ry estimated scf accuracy < 1.6E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.25E-12, avg # of iterations = 2.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.014) charge= 2.9601 magn= 0.5784 atom 2 (R=0.014) charge= 2.9601 magn= 0.5785 total cpu time spent up to now is 71.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -32.7290 -20.6162 -13.4717 -13.4712 -13.4080 -6.9638 -6.9631 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -31.5054 -18.7784 -12.5656 -11.4108 -11.4106 -4.3897 -4.3893 highest occupied, lowest unoccupied level (ev): -6.9631 -4.3897 ! total energy = -63.80635741 Ry estimated scf accuracy < 1.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -149.38082925 Ry hartree contribution = 76.46972687 Ry xc contribution = -13.68956566 Ry ewald contribution = 22.79431062 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00064723 -0.00049298 -0.00030913 atom 2 type 1 force = -0.00064723 0.00049298 0.00030913 The non-local contrib. to forces atom 1 type 1 force = -3.11155275 2.34140429 1.32410135 atom 2 type 1 force = 3.11207305 -2.34036836 -1.32158145 The ionic contribution to forces atom 1 type 1 force = 10.23948585 -7.67501898 -4.33003060 atom 2 type 1 force = -10.23948585 7.67501898 4.33003060 The local contribution to forces atom 1 type 1 force = -7.12710925 5.33350439 3.00656708 atom 2 type 1 force = 7.12694467 -5.33377682 -3.00719426 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = -0.00000022 0.00000017 -0.00000000 atom 2 type 1 force = -0.00000270 0.00000203 0.00000121 Total force = 0.001231 Total SCF correction = 0.000004 Energy error = 2.3E-07 Ry Gradient error = 6.5E-04 Ry/Bohr number of scf cycles = 5 number of bfgs steps = 2 energy old = -63.8063576476 Ry energy new = -63.8063574134 Ry CASE: energy _new > energy _old new trust radius = 0.0000708578 bohr trust_radius < trust_radius_min resetting bfgs history Message from routine bfgs: history already reset at previous step: stopping new conv_thr = 0.0000000010 Ry ATOMIC_POSITIONS (angstrom) O 6.6922928070 5.2634454510 7.2638545648 O 5.7686491930 5.9582845490 7.6565274352 Writing config-only to output data dir ./pwscf.save/ NEW-OLD atomic charge density approx. for the potential Generating pointlists ... total cpu time spent up to now is 73.6 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 150.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.18E-13, avg # of iterations = 4.0 Magnetic moment per site (integrated on atomic sphere of radius R) atom 1 (R=0.014) charge= 2.9601 magn= 0.5784 atom 2 (R=0.014) charge= 2.9601 magn= 0.5785 total cpu time spent up to now is 76.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -32.7290 -20.6161 -13.4716 -13.4711 -13.4079 -6.9638 -6.9631 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 (563494 PWs) bands (ev): -31.5053 -18.7783 -12.5655 -11.4108 -11.4105 -4.3896 -4.3892 highest occupied, lowest unoccupied level (ev): -6.9631 -4.3896 ! total energy = -63.80635741 Ry estimated scf accuracy < 8.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -149.38080300 Ry hartree contribution = 76.46969487 Ry xc contribution = -13.68955990 Ry ewald contribution = 22.79431062 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 1 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00064603 -0.00049207 -0.00030869 atom 2 type 1 force = -0.00064603 0.00049207 0.00030869 The non-local contrib. to forces atom 1 type 1 force = -3.11155438 2.34140526 1.32410253 atom 2 type 1 force = 3.11206625 -2.34036320 -1.32157845 The ionic contribution to forces atom 1 type 1 force = 10.23948585 -7.67501898 -4.33003060 atom 2 type 1 force = -10.23948585 7.67501898 4.33003060 The local contribution to forces atom 1 type 1 force = -7.12711582 5.33350956 3.00656912 atom 2 type 1 force = 7.12693873 -5.33377249 -3.00719171 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000883 -0.00000663 -0.00000364 atom 2 type 1 force = 0.00001330 -0.00000995 -0.00000564 Total force = 0.001229 Total SCF correction = 0.000021 Message from routine bfgs: history already reset at previous step: exiting Energy error = 2.3E-07 Ry Gradient error = 6.5E-04 Ry/Bohr bfgs failed after 6 scf cycles and 2 bfgs steps, convergence not achieved (criteria: energy < 1.0E-04 Ry, force < 1.0E-05 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -63.8063574134 Ry File ./pwscf.bfgs deleted, as requested Begin final coordinates ATOMIC_POSITIONS (angstrom) O 6.6922928070 5.2634454510 7.2638545648 O 5.7686491930 5.9582845490 7.6565274352 End final coordinates Writing all to output data dir ./pwscf.save/ init_run : 3.67s CPU 4.06s WALL ( 1 calls) electrons : 59.63s CPU 64.81s WALL ( 6 calls) update_pot : 6.02s CPU 6.24s WALL ( 5 calls) forces : 1.60s CPU 1.66s WALL ( 6 calls) Called by init_run: wfcinit : 0.32s CPU 0.49s WALL ( 1 calls) potinit : 0.95s CPU 1.05s WALL ( 1 calls) hinit0 : 0.17s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 28.02s CPU 29.18s WALL ( 30 calls) sum_band : 8.79s CPU 9.25s WALL ( 30 calls) v_of_rho : 23.12s CPU 24.45s WALL ( 31 calls) mix_rho : 2.38s CPU 3.06s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 134 calls) init_us_2:cp : 0.03s CPU 0.05s WALL ( 134 calls) regterg : 27.96s CPU 29.01s WALL ( 60 calls) Called by *egterg: rdiaghg : 0.03s CPU 0.14s WALL ( 200 calls) h_psi : 27.28s CPU 28.31s WALL ( 222 calls) g_psi : 0.03s CPU 0.03s WALL ( 160 calls) Called by h_psi: h_psi:calbec : 0.11s CPU 0.13s WALL ( 222 calls) vloc_psi : 26.96s CPU 27.98s WALL ( 222 calls) add_vuspsi : 0.10s CPU 0.10s WALL ( 222 calls) General routines calbec : 0.12s CPU 0.14s WALL ( 270 calls) fft : 15.70s CPU 17.04s WALL ( 419 calls) ffts : 1.02s CPU 1.11s WALL ( 30 calls) fftw : 25.04s CPU 26.22s WALL ( 1608 calls) davcio : 0.06s CPU 0.61s WALL ( 332 calls) Parallel routines fft_scatt_xy : 8.46s CPU 8.51s WALL ( 2057 calls) fft_scatt_yz : 12.53s CPU 14.91s WALL ( 2057 calls) PWSCF : 1m11.73s CPU 1m18.34s WALL This run was terminated on: 23:41:40 13May2024 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=