Program PWSCF v.7.1 starts on 1Mar2023 at 19: 9:21 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 24 processors MPI processes distributed on 1 nodes 47286 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 = 'ALL', 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 file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead R & G space division: proc/nbgrp/npool/nimage = 24 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 312 111 31 28165 6003 889 Max 314 112 32 28170 6010 894 Sum 7495 2677 745 676005 144177 21343 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 10.3822 a.u. unit-cell volume = 1250.6932 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 114.00 number of Kohn-Sham states= 57 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 1008.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 24 plain mixing Exchange-correlation= PBESOL ( 1 4 10 8 0 0 0) celldm(1)= 10.382155 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.290499 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.774894 ) PseudoPot. # 1 for Fe read from file: pseudo/Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: 4d7ec5aa2156491519a4322664fbbf52 Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: pseudo/H.pbesol-rrkjus_psl.1.0.0.UPF MD5 check sum: 0324ed591cc0147dc3d88cad0d33f665 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Si read from file: pseudo/Si.pbesol-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c4212819de858c94c3a1644338846ac9 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 16.00 55.84500 Fe( 1.00) H 1.00 1.00794 H ( 1.00) O 6.00 15.99940 O ( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.6653000 0.0000000 0.6452494 ) 2 Fe tau( 2) = ( -0.3326500 0.5761667 0.6452494 ) 3 Fe tau( 3) = ( 0.1673500 0.2898587 0.6452494 ) 4 Si tau( 4) = ( -0.0000050 0.5773532 0.1316309 ) 5 Si tau( 5) = ( 0.5000050 0.2886722 0.1316309 ) 6 H tau( 6) = ( 0.0000000 0.0000000 0.2877812 ) 7 H tau( 7) = ( 0.3480000 0.0000000 0.9614216 ) 8 H tau( 8) = ( -0.1740000 0.3013768 0.9614216 ) 9 H tau( 9) = ( 0.3260000 0.5646486 0.9614216 ) 10 O tau( 10) = ( 0.4432000 0.0000000 0.0301977 ) 11 O tau( 11) = ( -0.2216000 0.3838225 0.0301977 ) 12 O tau( 12) = ( 0.2784000 0.4822029 0.0301977 ) 13 O tau( 13) = ( -0.0000050 0.5773532 0.4462545 ) 14 O tau( 14) = ( 0.5000050 0.2886722 0.4462545 ) 15 O tau( 15) = ( 0.0000000 0.0000000 0.4529651 ) 16 O tau( 16) = ( 0.3318000 0.0000000 0.8247577 ) 17 O tau( 17) = ( -0.1659000 0.2873472 0.8247577 ) 18 O tau( 18) = ( 0.3341000 0.5786782 0.8247577 ) number of k points= 311 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 676005 G-vectors FFT dimensions: ( 108, 108, 135) Smooth grid: 144177 G-vectors FFT dimensions: ( 64, 64, 81) Estimated max dynamical RAM per process > 339.55 MB Estimated total dynamical RAM > 7.96 GB Check: negative core charge= -0.000004 Initial potential from superposition of free atoms starting charge 113.9976, renormalised to 114.0000 Starting wfcs are 87 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 41.2 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 129.8 secs total energy = -1378.07903246 Ry estimated scf accuracy < 3.42063656 Ry iteration # 2 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.0 total cpu time spent up to now is 220.9 secs total energy = -1378.40812472 Ry estimated scf accuracy < 0.47471511 Ry iteration # 3 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 4.0 total cpu time spent up to now is 329.1 secs total energy = -1378.46430458 Ry estimated scf accuracy < 0.17091564 Ry iteration # 4 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 4.2 total cpu time spent up to now is 441.7 secs total energy = -1378.51693855 Ry estimated scf accuracy < 0.20597741 Ry iteration # 5 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.8 total cpu time spent up to now is 516.8 secs total energy = -1378.48739234 Ry estimated scf accuracy < 0.09814240 Ry iteration # 6 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.61E-05, avg # of iterations = 3.2 total cpu time spent up to now is 611.5 secs total energy = -1378.50923860 Ry estimated scf accuracy < 0.00140235 Ry iteration # 7 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.23E-06, avg # of iterations = 10.4 total cpu time spent up to now is 814.7 secs total energy = -1378.51157414 Ry estimated scf accuracy < 0.00207536 Ry iteration # 8 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 5.0 total cpu time spent up to now is 914.8 secs total energy = -1378.51185323 Ry estimated scf accuracy < 0.00019898 Ry iteration # 9 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 6.4 total cpu time spent up to now is 1058.5 secs total energy = -1378.51175087 Ry estimated scf accuracy < 0.00062045 Ry iteration # 10 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 5.6 total cpu time spent up to now is 1202.7 secs total energy = -1378.51191759 Ry estimated scf accuracy < 0.00029458 Ry iteration # 11 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 4.0 total cpu time spent up to now is 1299.0 secs total energy = -1378.51195066 Ry estimated scf accuracy < 0.00001884 Ry iteration # 12 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 4.8 total cpu time spent up to now is 1421.4 secs total energy = -1378.51195985 Ry estimated scf accuracy < 0.00000531 Ry iteration # 13 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 1.9 total cpu time spent up to now is 1497.9 secs total energy = -1378.51196052 Ry estimated scf accuracy < 0.00000238 Ry iteration # 14 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 6.4 total cpu time spent up to now is 1609.8 secs total energy = -1378.51196173 Ry estimated scf accuracy < 0.00000101 Ry iteration # 15 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.89E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1687.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 7.9009 ! total energy = -1378.51196175 Ry estimated scf accuracy < 0.00000064 Ry The total energy is the sum of the following terms: one-electron contribution = -923.96101372 Ry hartree contribution = 515.46547280 Ry xc contribution = -185.05354353 Ry ewald contribution = -480.89311447 Ry one-center paw contrib. = -304.06976282 Ry convergence has been achieved in 15 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00784124 0.00001813 -0.00040856 atom 2 type 1 force = -0.00390492 0.00679978 -0.00040856 atom 3 type 1 force = -0.00395550 -0.00685112 -0.00079258 atom 4 type 4 force = 0.00003957 -0.00001825 0.08529785 atom 5 type 4 force = -0.00003559 0.00002514 0.08529785 atom 6 type 2 force = 0.00000148 0.00000256 -0.15240700 atom 7 type 2 force = 0.10177551 0.00000544 0.93425837 atom 8 type 2 force = -0.05088305 0.08814290 0.93425837 atom 9 type 2 force = -0.05088774 -0.08814016 0.93426224 atom 10 type 3 force = 0.02558915 0.00000382 0.02317922 atom 11 type 3 force = -0.01279127 0.02216276 0.02317922 atom 12 type 3 force = -0.01279417 -0.02216016 0.02319555 atom 13 type 3 force = -0.00000340 0.00001261 -0.04850363 atom 14 type 3 force = 0.00001262 0.00000336 -0.04850363 atom 15 type 3 force = -0.00000646 -0.00001118 0.22074164 atom 16 type 3 force = -0.10214859 -0.00002003 -1.00421531 atom 17 type 3 force = 0.05105695 -0.08847328 -1.00421531 atom 18 type 3 force = 0.05109417 0.08849769 -1.00421571 Total force = 2.408574 Total SCF correction = 0.001383 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -31.43 -0.00142119 0.00000006 0.00000004 -209.06 0.01 0.01 0.00000006 -0.00142112 0.00000007 0.01 -209.05 0.01 0.00000004 0.00000007 0.00220126 0.01 0.01 323.82 Writing all to output data dir calcdir/calcdir.save/ init_run : 40.78s CPU 41.04s WALL ( 1 calls) electrons : 1639.90s CPU 1646.49s WALL ( 1 calls) forces : 23.05s CPU 23.23s WALL ( 1 calls) stress : 27.55s CPU 27.82s WALL ( 1 calls) Called by init_run: wfcinit : 38.64s CPU 38.79s WALL ( 1 calls) potinit : 0.59s CPU 0.61s WALL ( 1 calls) hinit0 : 0.71s CPU 0.72s WALL ( 1 calls) Called by electrons: c_bands : 1489.47s CPU 1493.35s WALL ( 15 calls) sum_band : 139.87s CPU 141.46s WALL ( 15 calls) v_of_rho : 1.05s CPU 1.10s WALL ( 16 calls) newd : 9.21s CPU 10.32s WALL ( 16 calls) PAW_pot : 0.56s CPU 0.58s WALL ( 16 calls) mix_rho : 0.25s CPU 0.26s WALL ( 15 calls) Called by c_bands: init_us_2 : 9.30s CPU 9.32s WALL ( 10263 calls) init_us_2:cp : 9.25s CPU 9.30s WALL ( 10263 calls) cegterg : 1449.15s CPU 1452.92s WALL ( 4665 calls) Called by *egterg: cdiaghg : 78.68s CPU 78.74s WALL ( 24472 calls) h_psi : 637.01s CPU 639.44s WALL ( 24783 calls) s_psi : 94.71s CPU 94.83s WALL ( 24783 calls) g_psi : 0.80s CPU 0.80s WALL ( 19807 calls) Called by h_psi: h_psi:calbec : 227.26s CPU 228.56s WALL ( 24783 calls) vloc_psi : 314.02s CPU 315.09s WALL ( 24783 calls) add_vuspsi : 94.28s CPU 94.36s WALL ( 24783 calls) General routines calbec : 326.75s CPU 328.62s WALL ( 31003 calls) fft : 1.30s CPU 1.37s WALL ( 231 calls) ffts : 0.12s CPU 0.12s WALL ( 31 calls) fftw : 360.46s CPU 361.68s WALL ( 1878187 calls) interpolate : 0.17s CPU 0.17s WALL ( 16 calls) Parallel routines PWSCF : 28m53.07s CPU 29m 2.24s WALL This run was terminated on: 19:38:23 1Mar2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=