Program PWSCF v.6.3MaX starts on 27Jun2023 at 10:33:51 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); 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 40 processor cores Number of MPI processes: 40 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 40 Waiting for input... Reading input from standard input 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) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized file Co.pbesol-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized file Mn.pbesol-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized file Ni.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 46 16 301 301 66 Max 48 48 18 302 302 67 Sum 1863 1863 691 12059 12059 2659 Title: # SFE Calculation HEAs bravais-lattice index = 0 lattice parameter (alat) = 16.6408 a.u. unit-cell volume = 2821.8622 (a.u.)^3 number of atoms/cell = 36 number of atomic types = 5 number of electrons = 578.00 number of Kohn-Sham states= 347 kinetic-energy cutoff = 10.0000 Ry charge density cutoff = 40.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 16.640769 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) = ( 0.000000 2.121320 0.000000 ) a(3) = ( 0.000000 0.000000 0.288675 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.471405 0.000000 ) b(3) = ( 0.000000 0.000000 3.464102 ) PseudoPot. # 1 for Cr read from file: ./Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 33e8a58bc91ed1509d284fef2910ff75 Pseudo is Projector augmented-wave + core cor, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1183 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 Co read from file: ./Co.pbesol-spn-kjpaw_psl.0.3.1.UPF MD5 check sum: 8e7c4c01ca23cf0a005470beee05143a Pseudo is Projector augmented-wave + core cor, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1193 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. # 3 for Fe read from file: ./Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: e30d5f36a6f0cb983ee41abee56170da Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.3 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. # 4 for Mn read from file: ./Mn.pbesol-spn-kjpaw_psl.0.3.1.UPF MD5 check sum: e62003b7444c569e3c3c2eb3f0182a71 Pseudo is Projector augmented-wave + core cor, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1187 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. # 5 for Ni read from file: ./Ni.pbesol-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: ef06ee83099c2673f0516457bd731f51 Pseudo is Projector augmented-wave + core cor, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1195 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 Cr 14.00 51.99600 Cr( 1.00) Co 17.00 58.93300 Co( 1.00) Fe 16.00 55.84500 Fe( 1.00) Mn 15.00 54.93800 Mn( 1.00) Ni 18.00 58.69300 Ni( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Cr tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cr tau( 2) = ( 0.3333333 0.4714045 0.0000000 ) 3 Co tau( 3) = ( 0.1666667 0.2357023 0.0000000 ) 4 Fe tau( 4) = ( 0.4166667 0.2357023 0.1443376 ) 5 Mn tau( 5) = ( 0.0833333 0.4714045 0.1443376 ) 6 Ni tau( 6) = ( 0.2500000 0.0000000 0.1443376 ) 7 Mn tau( 7) = ( 0.5000000 0.0000000 0.0000000 ) 8 Mn tau( 8) = ( 0.8333333 0.4714045 0.0000000 ) 9 Ni tau( 9) = ( 0.6666667 0.2357023 0.0000000 ) 10 Co tau( 10) = ( 0.9166667 0.2357023 0.1443376 ) 11 Mn tau( 11) = ( 0.5833333 0.4714045 0.1443376 ) 12 Co tau( 12) = ( 0.7500000 0.0000000 0.1443376 ) 13 Cr tau( 13) = ( 0.0000000 0.7071068 0.0000000 ) 14 Co tau( 14) = ( 0.3333333 1.1785113 0.0000000 ) 15 Ni tau( 15) = ( 0.1666667 0.9428090 0.0000000 ) 16 Cr tau( 16) = ( 0.4166667 0.9428090 0.1443376 ) 17 Cr tau( 17) = ( 0.0833333 1.1785113 0.1443376 ) 18 Co tau( 18) = ( 0.2500000 0.7071068 0.1443376 ) 19 Fe tau( 19) = ( 0.5000000 0.7071068 0.0000000 ) 20 Cr tau( 20) = ( 0.8333333 1.1785113 0.0000000 ) 21 Ni tau( 21) = ( 0.6666667 0.9428090 0.0000000 ) 22 Co tau( 22) = ( 0.9166667 0.9428090 0.1443376 ) 23 Mn tau( 23) = ( 0.5833333 1.1785113 0.1443376 ) 24 Ni tau( 24) = ( 0.7500000 0.7071068 0.1443376 ) 25 Cr tau( 25) = ( 0.0000000 1.4142136 0.0000000 ) 26 Fe tau( 26) = ( 0.3333333 1.8856181 0.0000000 ) 27 Ni tau( 27) = ( 0.1666667 1.6499158 0.0000000 ) 28 Mn tau( 28) = ( 0.4166667 1.6499158 0.1443376 ) 29 Ni tau( 29) = ( 0.0833333 1.8856181 0.1443376 ) 30 Co tau( 30) = ( 0.2500000 1.4142136 0.1443376 ) 31 Fe tau( 31) = ( 0.5000000 1.4142136 0.0000000 ) 32 Mn tau( 32) = ( 0.8333333 1.8856181 0.0000000 ) 33 Fe tau( 33) = ( 0.6666667 1.6499158 0.0000000 ) 34 Fe tau( 34) = ( 0.9166667 1.6499158 0.1443376 ) 35 Ni tau( 35) = ( 0.5833333 1.8856181 0.1443376 ) 36 Fe tau( 36) = ( 0.7500000 1.4142136 0.1443376 ) number of k points= 52 Methfessel-Paxton smearing, width (Ry)= 0.0001 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 2) = ( 0.0000000 0.0000000 -1.7320508), wk = 0.0200000 k( 3) = ( 0.0000000 0.0471405 0.0000000), wk = 0.0400000 k( 4) = ( 0.0000000 0.0471405 -1.7320508), wk = 0.0400000 k( 5) = ( 0.0000000 0.0942809 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.0942809 -1.7320508), wk = 0.0400000 k( 7) = ( 0.0000000 0.1414214 0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.1414214 -1.7320508), wk = 0.0400000 k( 9) = ( 0.0000000 0.1885618 0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.1885618 -1.7320508), wk = 0.0400000 k( 11) = ( 0.0000000 -0.2357023 0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 -0.2357023 -1.7320508), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.0000000 -1.7320508), wk = 0.0400000 k( 15) = ( 0.2000000 0.0471405 0.0000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.0471405 -1.7320508), wk = 0.0400000 k( 17) = ( 0.2000000 0.0942809 0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.0942809 -1.7320508), wk = 0.0400000 k( 19) = ( 0.2000000 0.1414214 0.0000000), wk = 0.0400000 k( 20) = ( 0.2000000 0.1414214 -1.7320508), wk = 0.0400000 k( 21) = ( 0.2000000 0.1885618 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.1885618 -1.7320508), wk = 0.0400000 k( 23) = ( 0.2000000 -0.2357023 0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2357023 -1.7320508), wk = 0.0400000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.0000000 -1.7320508), wk = 0.0400000 k( 27) = ( 0.4000000 0.0471405 0.0000000), wk = 0.0400000 k( 28) = ( 0.4000000 0.0471405 -1.7320508), wk = 0.0400000 k( 29) = ( 0.4000000 0.0942809 0.0000000), wk = 0.0400000 k( 30) = ( 0.4000000 0.0942809 -1.7320508), wk = 0.0400000 k( 31) = ( 0.4000000 0.1414214 0.0000000), wk = 0.0400000 k( 32) = ( 0.4000000 0.1414214 -1.7320508), wk = 0.0400000 k( 33) = ( 0.4000000 0.1885618 0.0000000), wk = 0.0400000 k( 34) = ( 0.4000000 0.1885618 -1.7320508), wk = 0.0400000 k( 35) = ( 0.4000000 -0.2357023 0.0000000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.2357023 -1.7320508), wk = 0.0400000 k( 37) = ( -0.2000000 0.0471405 0.0000000), wk = 0.0400000 k( 38) = ( -0.2000000 0.0471405 1.7320508), wk = 0.0400000 k( 39) = ( -0.2000000 0.0942809 0.0000000), wk = 0.0400000 k( 40) = ( -0.2000000 0.0942809 1.7320508), wk = 0.0400000 k( 41) = ( -0.2000000 0.1414214 0.0000000), wk = 0.0400000 k( 42) = ( -0.2000000 0.1414214 1.7320508), wk = 0.0400000 k( 43) = ( -0.2000000 0.1885618 0.0000000), wk = 0.0400000 k( 44) = ( -0.2000000 0.1885618 1.7320508), wk = 0.0400000 k( 45) = ( -0.4000000 0.0471405 0.0000000), wk = 0.0400000 k( 46) = ( -0.4000000 0.0471405 1.7320508), wk = 0.0400000 k( 47) = ( -0.4000000 0.0942809 0.0000000), wk = 0.0400000 k( 48) = ( -0.4000000 0.0942809 1.7320508), wk = 0.0400000 k( 49) = ( -0.4000000 0.1414214 0.0000000), wk = 0.0400000 k( 50) = ( -0.4000000 0.1414214 1.7320508), wk = 0.0400000 k( 51) = ( -0.4000000 0.1885618 0.0000000), wk = 0.0400000 k( 52) = ( -0.4000000 0.1885618 1.7320508), wk = 0.0400000 Dense grid: 12059 G-vectors FFT dimensions: ( 36, 72, 9) Estimated max dynamical RAM per process > 29.11 MB Estimated total dynamical RAM > 1.14 GB Check: negative/imaginary core charge= -0.009101 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -1.509225 starting charge 577.98525, renormalised to 578.00000 negative rho (up, down): 1.509E+00 0.000E+00 Starting wfcs are 360 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 14.3 secs Self-consistent Calculation iteration # 1 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.596E-02 0.000E+00 total cpu time spent up to now is 102.0 secs total energy = -10577.08103722 Ry Harris-Foulkes estimate = -11241.03034911 Ry estimated scf accuracy < 1407.14499669 Ry iteration # 2 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 negative rho (up, down): 6.765E-03 0.000E+00 total cpu time spent up to now is 204.3 secs total energy = -10175.19410418 Ry Harris-Foulkes estimate = -10830.18767057 Ry estimated scf accuracy < 10313.68339726 Ry iteration # 3 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 306.3 secs total energy = -10186.26326898 Ry Harris-Foulkes estimate = -10844.47208841 Ry estimated scf accuracy < 12241.43729088 Ry iteration # 4 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 409.8 secs total energy = -10137.78855623 Ry Harris-Foulkes estimate = -10653.73438916 Ry estimated scf accuracy < 3216.33119844 Ry iteration # 5 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 514.8 secs total energy = -10039.32394921 Ry Harris-Foulkes estimate = -10585.01855421 Ry estimated scf accuracy < 11347.67332568 Ry iteration # 6 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 negative rho (up, down): 9.010E-02 0.000E+00 total cpu time spent up to now is 611.2 secs total energy = -10224.18077364 Ry Harris-Foulkes estimate = -10343.34480086 Ry estimated scf accuracy < 1383.17002175 Ry iteration # 7 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 2.879E-01 0.000E+00 total cpu time spent up to now is 679.5 secs total energy = -10262.22373387 Ry Harris-Foulkes estimate = -10294.28778131 Ry estimated scf accuracy < 204.55162364 Ry iteration # 8 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.693E-01 0.000E+00 total cpu time spent up to now is 722.2 secs total energy = -10272.39517551 Ry Harris-Foulkes estimate = -10277.63921441 Ry estimated scf accuracy < 29.86681737 Ry iteration # 9 ecut= 10.00 Ry beta= 0.30 Davidson diagonalization with overlap