Program PWSCF v.7.1 starts on 1Mar2023 at 15:11: 6 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 8 processors MPI processes distributed on 1 nodes 52352 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 = 8 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 936 334 93 84500 18018 2667 Max 938 335 94 84502 18025 2674 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 > 997.66 MB Estimated total dynamical RAM > 7.79 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 57.2 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 176.8 secs total energy = -1378.07897692 Ry estimated scf accuracy < 3.42055714 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 298.0 secs total energy = -1378.40798797 Ry estimated scf accuracy < 0.47478197 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 439.7 secs total energy = -1378.46442971 Ry estimated scf accuracy < 0.17073971 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 587.3 secs total energy = -1378.51683091 Ry estimated scf accuracy < 0.20394168 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 684.9 secs total energy = -1378.48738944 Ry estimated scf accuracy < 0.09717852 Ry iteration # 6 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.52E-05, avg # of iterations = 3.2 total cpu time spent up to now is 809.2 secs total energy = -1378.50922756 Ry estimated scf accuracy < 0.00151851 Ry iteration # 7 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.33E-06, avg # of iterations = 10.1 total cpu time spent up to now is 1065.3 secs total energy = -1378.51103315 Ry estimated scf accuracy < 0.00100179 Ry iteration # 8 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.79E-07, avg # of iterations = 5.0 total cpu time spent up to now is 1220.2 secs total energy = -1378.51192369 Ry estimated scf accuracy < 0.00039246 Ry iteration # 9 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.44E-07, avg # of iterations = 3.5 total cpu time spent up to now is 1332.4 secs total energy = -1378.51182432 Ry estimated scf accuracy < 0.00028380 Ry iteration # 10 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 6.3 total cpu time spent up to now is 1513.1 secs total energy = -1378.51199645 Ry estimated scf accuracy < 0.00052003 Ry iteration # 11 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1601.2 secs total energy = -1378.51190985 Ry estimated scf accuracy < 0.00044757 Ry iteration # 12 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 5.9 total cpu time spent up to now is 1732.6 secs total energy = -1378.51195625 Ry estimated scf accuracy < 0.00008792 Ry iteration # 13 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.71E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1836.6 secs total energy = -1378.51194721 Ry estimated scf accuracy < 0.00006027 Ry iteration # 14 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.29E-08, avg # of iterations = 7.2 total cpu time spent up to now is 1974.4 secs total energy = -1378.51196041 Ry estimated scf accuracy < 0.00006443 Ry iteration # 15 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2062.9 secs total energy = -1378.51196006 Ry estimated scf accuracy < 0.00003906 Ry iteration # 16 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2162.9 secs total energy = -1378.51196139 Ry estimated scf accuracy < 0.00002314 Ry iteration # 17 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 1.1 total cpu time spent up to now is 2252.1 secs total energy = -1378.51195832 Ry estimated scf accuracy < 0.00002112 Ry iteration # 18 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 7.0 total cpu time spent up to now is 2384.6 secs total energy = -1378.51196412 Ry estimated scf accuracy < 0.00002107 Ry iteration # 19 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2472.6 secs total energy = -1378.51196305 Ry estimated scf accuracy < 0.00002421 Ry iteration # 20 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2560.5 secs total energy = -1378.51196316 Ry estimated scf accuracy < 0.00001725 Ry iteration # 21 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2648.7 secs total energy = -1378.51196302 Ry estimated scf accuracy < 0.00001679 Ry iteration # 22 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2736.7 secs total energy = -1378.51196285 Ry estimated scf accuracy < 0.00001497 Ry iteration # 23 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2824.7 secs total energy = -1378.51196307 Ry estimated scf accuracy < 0.00001336 Ry iteration # 24 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2912.8 secs total energy = -1378.51196143 Ry estimated scf accuracy < 0.00001362 Ry iteration # 25 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.4 total cpu time spent up to now is 3014.6 secs total energy = -1378.51196155 Ry estimated scf accuracy < 0.00000498 Ry iteration # 26 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.37E-09, avg # of iterations = 6.5 total cpu time spent up to now is 3137.5 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 7.9013 ! total energy = -1378.51196182 Ry estimated scf accuracy < 0.00000057 Ry The total energy is the sum of the following terms: one-electron contribution = -923.95503989 Ry hartree contribution = 515.45930860 Ry xc contribution = -185.05337227 Ry ewald contribution = -480.89311447 Ry one-center paw contrib. = -304.06974379 Ry convergence has been achieved in 26 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00788898 -0.00000650 -0.00056784 atom 2 type 1 force = -0.00395012 0.00682880 -0.00056784 atom 3 type 1 force = -0.00391994 -0.00678953 -0.00016109 atom 4 type 4 force = 0.00003663 -0.00002253 0.08530138 atom 5 type 4 force = -0.00003783 0.00002046 0.08530138 atom 6 type 2 force = -0.00000189 -0.00000327 -0.15239760 atom 7 type 2 force = 0.10177066 -0.00000355 0.93421342 atom 8 type 2 force = -0.05088840 0.08813420 0.93421342 atom 9 type 2 force = -0.05088748 -0.08813970 0.93421622 atom 10 type 3 force = 0.02557574 0.00000249 0.02316249 atom 11 type 3 force = -0.01278572 0.02215049 0.02316249 atom 12 type 3 force = -0.01279726 -0.02216550 0.02318419 atom 13 type 3 force = 0.00001582 -0.00002564 -0.04854385 atom 14 type 3 force = -0.00003011 0.00000088 -0.04854385 atom 15 type 3 force = 0.00001130 0.00001958 0.22070944 atom 16 type 3 force = -0.10217702 0.00002586 -1.00422743 atom 17 type 3 force = 0.05111090 -0.08847496 -1.00422743 atom 18 type 3 force = 0.05106572 0.08844843 -1.00422749 Total force = 2.408534 Total SCF correction = 0.001250 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -31.39 -0.00142107 0.00000005 -0.00000005 -209.05 0.01 -0.01 0.00000005 -0.00142102 -0.00000009 0.01 -209.04 -0.01 -0.00000005 -0.00000009 0.00220202 -0.01 -0.01 323.93 Writing all to output data dir calcdir/calcdir.save/ init_run : 55.64s CPU 57.09s WALL ( 1 calls) electrons : 3040.24s CPU 3080.57s WALL ( 1 calls) forces : 32.33s CPU 32.59s WALL ( 1 calls) stress : 41.35s CPU 41.77s WALL ( 1 calls) Called by init_run: wfcinit : 53.84s CPU 55.06s WALL ( 1 calls) potinit : 0.63s CPU 0.65s WALL ( 1 calls) hinit0 : 0.60s CPU 0.64s WALL ( 1 calls) Called by electrons: c_bands : 2743.43s CPU 2771.13s WALL ( 26 calls) sum_band : 277.90s CPU 286.85s WALL ( 26 calls) v_of_rho : 2.09s CPU 2.15s WALL ( 27 calls) newd : 13.04s CPU 16.50s WALL ( 27 calls) PAW_pot : 3.67s CPU 3.69s WALL ( 27 calls) mix_rho : 0.50s CPU 0.51s WALL ( 26 calls) Called by c_bands: init_us_2 : 23.68s CPU 23.76s WALL ( 17105 calls) init_us_2:cp : 23.61s CPU 23.74s WALL ( 17105 calls) cegterg : 2684.24s CPU 2711.76s WALL ( 8086 calls) Called by *egterg: cdiaghg : 91.49s CPU 91.63s WALL ( 34342 calls) h_psi : 1305.36s CPU 1332.25s WALL ( 34653 calls) s_psi : 468.06s CPU 468.44s WALL ( 34653 calls) g_psi : 2.73s CPU 2.74s WALL ( 26256 calls) Called by h_psi: h_psi:calbec : 511.21s CPU 516.40s WALL ( 34653 calls) vloc_psi : 309.35s CPU 330.61s WALL ( 34653 calls) add_vuspsi : 473.11s CPU 473.60s WALL ( 34653 calls) General routines calbec : 730.13s CPU 736.88s WALL ( 44294 calls) fft : 0.98s CPU 1.03s WALL ( 374 calls) ffts : 0.12s CPU 0.12s WALL ( 53 calls) fftw : 324.38s CPU 346.72s WALL ( 2801892 calls) interpolate : 0.19s CPU 0.19s WALL ( 27 calls) Parallel routines PWSCF : 52m50.51s CPU 53m35.13s WALL This run was terminated on: 16: 4:41 1Mar2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=