Program PWSCF v.7.1 starts on 1Mar2023 at 16: 8:29 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 16 processors MPI processes distributed on 1 nodes 47290 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 = 16 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 468 167 46 42249 9009 1330 Max 470 168 47 42252 9016 1337 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 > 504.35 MB Estimated total dynamical RAM > 7.88 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 71.6 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 219.3 secs total energy = -1378.07891681 Ry estimated scf accuracy < 3.42058111 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 368.4 secs total energy = -1378.40800111 Ry estimated scf accuracy < 0.47474324 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 544.4 secs total energy = -1378.46431789 Ry estimated scf accuracy < 0.17103523 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 726.5 secs total energy = -1378.51752004 Ry estimated scf accuracy < 0.20124765 Ry iteration # 5 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.7 total cpu time spent up to now is 846.4 secs total energy = -1378.48804557 Ry estimated scf accuracy < 0.09655870 Ry iteration # 6 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.47E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1000.0 secs total energy = -1378.50968656 Ry estimated scf accuracy < 0.00133655 Ry iteration # 7 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 10.6 total cpu time spent up to now is 1328.0 secs total energy = -1378.51134958 Ry estimated scf accuracy < 0.00077447 Ry iteration # 8 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 3.9 total cpu time spent up to now is 1479.9 secs total energy = -1378.51150495 Ry estimated scf accuracy < 0.00003562 Ry iteration # 9 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.12E-08, avg # of iterations = 8.2 total cpu time spent up to now is 1716.1 secs total energy = -1378.51194476 Ry estimated scf accuracy < 0.00016776 Ry iteration # 10 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 5.3 total cpu time spent up to now is 1904.2 secs total energy = -1378.51196760 Ry estimated scf accuracy < 0.00005857 Ry iteration # 11 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2014.8 secs total energy = -1378.51196553 Ry estimated scf accuracy < 0.00005954 Ry iteration # 12 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2151.9 secs total energy = -1378.51195508 Ry estimated scf accuracy < 0.00004326 Ry iteration # 13 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 6.5 total cpu time spent up to now is 2350.7 secs total energy = -1378.51196418 Ry estimated scf accuracy < 0.00006649 Ry iteration # 14 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 1.2 total cpu time spent up to now is 2463.7 secs total energy = -1378.51196058 Ry estimated scf accuracy < 0.00004407 Ry iteration # 15 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 3.9 total cpu time spent up to now is 2601.9 secs total energy = -1378.51196197 Ry estimated scf accuracy < 0.00001157 Ry iteration # 16 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.0 total cpu time spent up to now is 2738.3 secs total energy = -1378.51196272 Ry estimated scf accuracy < 0.00000448 Ry iteration # 17 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 2.2 total cpu time spent up to now is 2859.8 secs total energy = -1378.51196225 Ry estimated scf accuracy < 0.00000335 Ry iteration # 18 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 6.6 total cpu time spent up to now is 3033.2 secs total energy = -1378.51196242 Ry estimated scf accuracy < 0.00001088 Ry iteration # 19 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 1.9 total cpu time spent up to now is 3156.2 secs total energy = -1378.51196109 Ry estimated scf accuracy < 0.00000743 Ry iteration # 20 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 7.7 total cpu time spent up to now is 3340.9 secs total energy = -1378.51196208 Ry estimated scf accuracy < 0.00000705 Ry iteration # 21 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 5.0 total cpu time spent up to now is 3476.4 secs total energy = -1378.51196212 Ry estimated scf accuracy < 0.00000179 Ry iteration # 22 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 6.0 total cpu time spent up to now is 3620.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 7.9016 ! total energy = -1378.51196224 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -923.95251131 Ry hartree contribution = 515.45657475 Ry xc contribution = -185.05319090 Ry ewald contribution = -480.89311447 Ry one-center paw contrib. = -304.06972031 Ry convergence has been achieved in 22 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00787879 -0.00002112 -0.00053329 atom 2 type 1 force = -0.00395769 0.00681267 -0.00053329 atom 3 type 1 force = -0.00392231 -0.00679363 -0.00037443 atom 4 type 4 force = 0.00003811 -0.00001946 0.08531693 atom 5 type 4 force = -0.00003591 0.00002328 0.08531693 atom 6 type 2 force = 0.00000020 0.00000034 -0.15238049 atom 7 type 2 force = 0.10177071 0.00000087 0.93422839 atom 8 type 2 force = -0.05088460 0.08813645 0.93422839 atom 9 type 2 force = -0.05088594 -0.08813703 0.93422893 atom 10 type 3 force = 0.02557057 0.00000175 0.02315795 atom 11 type 3 force = -0.01278377 0.02214564 0.02315795 atom 12 type 3 force = -0.01278858 -0.02215047 0.02317594 atom 13 type 3 force = 0.00000556 -0.00000365 -0.04853754 atom 14 type 3 force = -0.00000594 0.00000299 -0.04853754 atom 15 type 3 force = 0.00000051 0.00000089 0.22072278 atom 16 type 3 force = -0.10216414 0.00000429 -1.00421199 atom 17 type 3 force = 0.05108579 -0.08847460 -1.00421199 atom 18 type 3 force = 0.05107863 0.08847077 -1.00421362 Total force = 2.408532 Total SCF correction = 0.000338 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -31.46 -0.00142132 0.00000002 0.00000001 -209.08 0.00 0.00 0.00000002 -0.00142130 0.00000001 0.00 -209.08 0.00 0.00000001 0.00000001 0.00220112 0.00 0.00 323.80 Writing all to output data dir calcdir/calcdir.save/ init_run : 69.88s CPU 71.43s WALL ( 1 calls) electrons : 3483.58s CPU 3548.42s WALL ( 1 calls) forces : 41.23s CPU 41.51s WALL ( 1 calls) stress : 51.59s CPU 51.94s WALL ( 1 calls) Called by init_run: wfcinit : 67.35s CPU 68.68s WALL ( 1 calls) potinit : 0.91s CPU 0.92s WALL ( 1 calls) hinit0 : 0.88s CPU 0.89s WALL ( 1 calls) Called by electrons: c_bands : 3140.00s CPU 3189.80s WALL ( 22 calls) sum_band : 324.54s CPU 336.26s WALL ( 22 calls) v_of_rho : 2.14s CPU 2.18s WALL ( 23 calls) newd : 13.19s CPU 16.61s WALL ( 23 calls) PAW_pot : 3.72s CPU 3.72s WALL ( 23 calls) mix_rho : 0.54s CPU 0.55s WALL ( 22 calls) Called by c_bands: init_us_2 : 32.54s CPU 32.69s WALL ( 14617 calls) init_us_2:cp : 32.47s CPU 32.67s WALL ( 14617 calls) cegterg : 3082.16s CPU 3131.69s WALL ( 6842 calls) Called by *egterg: cdiaghg : 144.48s CPU 144.63s WALL ( 36012 calls) h_psi : 1489.92s CPU 1538.53s WALL ( 36323 calls) s_psi : 429.77s CPU 430.01s WALL ( 36323 calls) g_psi : 6.23s CPU 6.23s WALL ( 29170 calls) Called by h_psi: h_psi:calbec : 558.35s CPU 565.18s WALL ( 36323 calls) vloc_psi : 483.40s CPU 524.86s WALL ( 36323 calls) add_vuspsi : 440.52s CPU 440.87s WALL ( 36323 calls) General routines calbec : 802.46s CPU 810.90s WALL ( 44720 calls) fft : 0.95s CPU 0.99s WALL ( 322 calls) ffts : 0.12s CPU 0.12s WALL ( 45 calls) fftw : 497.51s CPU 540.24s WALL ( 2516768 calls) interpolate : 0.19s CPU 0.20s WALL ( 23 calls) Parallel routines PWSCF : 1h 0m CPU 1h 1m WALL This run was terminated on: 17:10:27 1Mar2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=