MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found Program PWSCF v.7.1 starts on 29Jul2024 at 8:12: 3 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 16 processor cores Number of MPI processes: 16 Threads/MPI process: 1 MPI processes distributed on 1 nodes 680080 MiB available memory on the printing compute node when the environment starts Reading input from FeS_O2_2v6.in Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card CELL_DOFREE='2DXY' ignored Warning: card PRESS = 1.D-3 ignored Warning: card / 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.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized file S.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized 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 R & G space division: proc/nbgrp/npool/nimage = 16 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 454 454 120 72176 72176 9872 Max 455 455 121 72187 72187 9879 Sum 7277 7277 1925 1154907 1154907 158011 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 24.5246 a.u. unit-cell volume = 11949.0032 (a.u.)^3 number of atoms/cell = 50 number of atomic types = 3 number of electrons = 540.00 number of Kohn-Sham states= 324 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry scf convergence threshold = 1.0E-05 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 1.0E-04 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) nstep = 50 celldm(1)= 24.524605 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) = ( 0.999941 0.010822 0.000000 ) a(2) = ( -0.125326 0.473945 0.000000 ) a(3) = ( 0.000000 0.000000 1.704441 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.997205 0.263693 0.000000 ) b(2) = ( -0.022771 2.103928 0.000000 ) b(3) = ( 0.000000 0.000000 0.586703 ) PseudoPot. # 1 for Fe read from file: ../pseudo/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 7e0ef82583b41a1e3379e70ce2f40087 Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using 'atomic' code by A. Dal Corso v.7.1 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 S read from file: ../pseudo/S.pbe-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: fcbdf4e849e6ef3de81dfdc4010fb8f5 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using 'atomic' code by A. Dal Corso v.7.1 Shape of augmentation charge: PSQ Using radial grid of 1151 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: ../pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 0e3d9ca3f9dbcdc78aa4dc3ac007a207 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using 'atomic' code by A. Dal Corso v.7.1 Shape of augmentation charge: PSQ 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 atomic species valence mass pseudopotential Fe 16.00 55.85000 Fe( 1.00) S 6.00 32.07000 S ( 1.00) O 6.00 16.00000 O ( 1.00) Starting charge structure atomic species charge Fe 2.000 S -2.000 O 0.000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.1921594 0.0510974 0.0453672 ) 2 Fe tau( 2) = ( 0.2360152 0.1891517 0.1862799 ) 3 Fe tau( 3) = ( 0.4041190 0.1066330 0.4010516 ) 4 Fe tau( 4) = ( -0.0046912 -0.0010082 0.1113441 ) 5 Fe tau( 5) = ( 0.0792568 0.1474995 0.3577615 ) 6 Fe tau( 6) = ( 0.1888962 0.0496459 0.4812596 ) 7 S tau( 7) = ( 0.0331105 0.1357752 -0.0000849 ) 8 S tau( 8) = ( 0.1350819 0.0357186 0.2177355 ) 9 S tau( 9) = ( 0.2495171 0.1925064 0.4093399 ) 10 S tau( 10) = ( 0.2818184 0.2015582 0.0126715 ) 11 S tau( 11) = ( 0.3992709 0.1056644 0.2226893 ) 12 S tau( 12) = ( 0.0261328 0.0067059 0.4848369 ) 13 Fe tau( 13) = ( 0.6921301 0.0565085 0.0453672 ) 14 Fe tau( 14) = ( 0.7359859 0.1945628 0.1862799 ) 15 Fe tau( 15) = ( 0.9040897 0.1120441 0.4010516 ) 16 Fe tau( 16) = ( 0.4952795 0.0044029 0.1113441 ) 17 Fe tau( 17) = ( 0.5792275 0.1529106 0.3577615 ) 18 Fe tau( 18) = ( 0.6888669 0.0550570 0.4812596 ) 19 S tau( 19) = ( 0.5330812 0.1411864 -0.0000849 ) 20 S tau( 20) = ( 0.6350526 0.0411298 0.2177355 ) 21 S tau( 21) = ( 0.7494878 0.1979176 0.4093399 ) 22 S tau( 22) = ( 0.7817891 0.2069693 0.0126715 ) 23 S tau( 23) = ( 0.8992417 0.1110756 0.2226893 ) 24 S tau( 24) = ( 0.5261035 0.0121170 0.4848369 ) 25 Fe tau( 25) = ( 0.1294962 0.2880699 0.0453672 ) 26 Fe tau( 26) = ( 0.1733520 0.4261241 0.1862799 ) 27 Fe tau( 27) = ( 0.3414558 0.3436054 0.4010516 ) 28 Fe tau( 28) = ( -0.0673544 0.2359643 0.1113441 ) 29 Fe tau( 29) = ( 0.0165936 0.3844720 0.3577615 ) 30 Fe tau( 30) = ( 0.1262330 0.2866183 0.4812596 ) 31 S tau( 31) = ( -0.0295527 0.3727477 -0.0000849 ) 32 S tau( 32) = ( 0.0724187 0.2726911 0.2177355 ) 33 S tau( 33) = ( 0.1868539 0.4294789 0.4093399 ) 34 S tau( 34) = ( 0.2191552 0.4385307 0.0126715 ) 35 S tau( 35) = ( 0.3366077 0.3426369 0.2226893 ) 36 S tau( 36) = ( -0.0365304 0.2436783 0.4848369 ) 37 Fe tau( 37) = ( 0.6294669 0.2934810 0.0453672 ) 38 Fe tau( 38) = ( 0.6733227 0.4315353 0.1862799 ) 39 Fe tau( 39) = ( 0.8414265 0.3490166 0.4010516 ) 40 Fe tau( 40) = ( 0.4326163 0.2413754 0.1113441 ) 41 Fe tau( 41) = ( 0.5165643 0.3898831 0.3577615 ) 42 Fe tau( 42) = ( 0.6262037 0.2920295 0.4812596 ) 43 S tau( 43) = ( 0.4704180 0.3781589 -0.0000849 ) 44 S tau( 44) = ( 0.5723894 0.2781023 0.2177355 ) 45 S tau( 45) = ( 0.6868246 0.4348901 0.4093399 ) 46 S tau( 46) = ( 0.7191259 0.4439418 0.0126715 ) 47 S tau( 47) = ( 0.8365785 0.3480480 0.2226893 ) 48 S tau( 48) = ( 0.4634403 0.2490895 0.4848369 ) 49 O tau( 49) = ( 0.6262037 0.2920295 0.5968411 ) 50 O tau( 50) = ( 0.6262037 0.2920295 0.6761161 ) number of k points= 26 Gaussian smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0400000 k( 2) = ( 0.0000000 0.0000000 -0.2933513), wk = 0.0400000 k( 3) = ( -0.0045541 0.4207857 0.0000000), wk = 0.0800000 k( 4) = ( -0.0045541 0.4207857 -0.2933513), wk = 0.0800000 k( 5) = ( -0.0091083 0.8415713 0.0000000), wk = 0.0800000 k( 6) = ( -0.0091083 0.8415713 -0.2933513), wk = 0.0800000 k( 7) = ( 0.1994409 0.0527386 0.0000000), wk = 0.0800000 k( 8) = ( 0.1994409 0.0527386 -0.2933513), wk = 0.0800000 k( 9) = ( 0.1948868 0.4735243 0.0000000), wk = 0.0800000 k( 10) = ( 0.1948868 0.4735243 -0.2933513), wk = 0.0800000 k( 11) = ( 0.1903326 0.8943100 0.0000000), wk = 0.0800000 k( 12) = ( 0.1903326 0.8943100 -0.2933513), wk = 0.0800000 k( 13) = ( 0.2085492 -0.7888327 0.0000000), wk = 0.0800000 k( 14) = ( 0.2085492 -0.7888327 -0.2933513), wk = 0.0800000 k( 15) = ( 0.2039951 -0.3680470 0.0000000), wk = 0.0800000 k( 16) = ( 0.2039951 -0.3680470 -0.2933513), wk = 0.0800000 k( 17) = ( 0.3988819 0.1054773 0.0000000), wk = 0.0800000 k( 18) = ( 0.3988819 0.1054773 -0.2933513), wk = 0.0800000 k( 19) = ( 0.3943277 0.5262629 0.0000000), wk = 0.0800000 k( 20) = ( 0.3943277 0.5262629 -0.2933513), wk = 0.0800000 k( 21) = ( 0.3897736 0.9470486 0.0000000), wk = 0.0800000 k( 22) = ( 0.3897736 0.9470486 -0.2933513), wk = 0.0800000 k( 23) = ( 0.4079901 -0.7360940 0.0000000), wk = 0.0800000 k( 24) = ( 0.4079901 -0.7360940 -0.2933513), wk = 0.0800000 k( 25) = ( 0.4034360 -0.3153084 0.0000000), wk = 0.0800000 k( 26) = ( 0.4034360 -0.3153084 -0.2933513), wk = 0.0800000 Dense grid: 1154907 G-vectors FFT dimensions: ( 144, 72, 240) Estimated max dynamical RAM per process > 1.59 GB Estimated total dynamical RAM > 25.38 GB Check: negative core charge= -0.000002 Initial potential from superposition of free atoms starting charge 539.9898, renormalised to 540.0000 negative rho (up, down): 2.994E-02 0.000E+00 Starting wfcs are 344 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 77.3 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.30 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 1.320E-02 0.000E+00 total cpu time spent up to now is 2354.3 secs total energy = -9749.12335079 Ry estimated scf accuracy < 1527.20086707 Ry iteration # 2 ecut= 80.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.137E-02 0.000E+00 total cpu time spent up to now is 4569.0 secs total energy = -9661.84691451 Ry estimated scf accuracy < 1368.19834883 Ry iteration # 3 ecut= 80.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.9 negative rho (up, down): 1.173E-02 0.000E+00 total cpu time spent up to now is 6748.4 secs total energy = -9680.30028946 Ry estimated scf accuracy < 1567.45572002 Ry iteration # 4 ecut= 80.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 8.993E-03 0.000E+00 total cpu time spent up to now is 8361.3 secs total energy = -9687.09944771 Ry estimated scf accuracy < 1533.55862473 Ry iteration # 5 ecut= 80.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 2.241E-01 0.000E+00 total cpu time spent up to now is 9887.2 secs total energy = -9544.11699367 Ry estimated scf accuracy < 1793.27740263 Ry iteration # 6 ecut= 80.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 negative rho (up, down): 8.131E-01 0.000E+00 total cpu time spent up to now is 11531.9 secs total energy = -9563.47561222 Ry estimated scf accuracy < 780.72131616 Ry iteration # 7 ecut= 80.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.2 negative rho (up, down): 2.526E-01 0.000E+00 total cpu time spent up to now is 13864.6 secs total energy = -9578.88128672 Ry estimated scf accuracy < 681.23800161 Ry iteration # 8 ecut= 80.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine efermig (1): internal error, cannot bracket Ef %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... IPL WARN> IPL_init_numa_nodes: can not define numa node num