Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:16:26 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); 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 85 58 16 4133 2352 340 Max 86 59 17 4138 2379 345 Sum 3091 2107 583 148903 85135 12277 bravais-lattice index = 14 lattice parameter (alat) = 12.6933 a.u. unit-cell volume = 1899.5535 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.693289 celldm(2)= 1.000000 celldm(3)= 1.072503 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 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 1.072503 ) 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 0.932399 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Sn 14.00 118.71000 Sn( 1.00) K 9.00 39.09830 K( 1.00) 6 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3107996), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3107996), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3107996), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3107996), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.3107996), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.3107996), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 148903 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 85135 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 598, 94) NL pseudopotentials 1.52 Mb ( 299, 334) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4138) G-vector shells 0.01 Mb ( 1788) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.43 Mb ( 598, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.96 Mb ( 334, 2, 94) Arrays for rho mixing 1.90 Mb ( 15552, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 77.96059, renormalised to 78.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 65.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.7 secs total energy = -447.22905378 Ry Harris-Foulkes estimate = -447.61096192 Ry estimated scf accuracy < 0.56522498 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 2.4 total cpu time spent up to now is 19.8 secs total energy = -447.27084053 Ry Harris-Foulkes estimate = -447.65903140 Ry estimated scf accuracy < 0.82852875 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 24.4 secs total energy = -447.45436563 Ry Harris-Foulkes estimate = -447.47366830 Ry estimated scf accuracy < 0.04444633 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-05, avg # of iterations = 2.8 total cpu time spent up to now is 29.2 secs total energy = -447.46386203 Ry Harris-Foulkes estimate = -447.46507121 Ry estimated scf accuracy < 0.00268737 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-06, avg # of iterations = 4.8 total cpu time spent up to now is 34.9 secs total energy = -447.46443305 Ry Harris-Foulkes estimate = -447.46512451 Ry estimated scf accuracy < 0.00153968 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 2.8 total cpu time spent up to now is 39.7 secs total energy = -447.46474849 Ry Harris-Foulkes estimate = -447.46475353 Ry estimated scf accuracy < 0.00001966 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 44.9 secs total energy = -447.46475709 Ry Harris-Foulkes estimate = -447.46475671 Ry estimated scf accuracy < 0.00000105 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.4 total cpu time spent up to now is 49.8 secs total energy = -447.46475742 Ry Harris-Foulkes estimate = -447.46475733 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.0 total cpu time spent up to now is 55.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10639 PWs) bands (ev): -24.6165 -24.6165 -24.6057 -24.6057 -17.1705 -17.1705 -17.1564 -17.1564 -16.1502 -16.1502 -16.1473 -16.1473 -16.0969 -16.0969 -9.6487 -9.6487 -9.1251 -9.1251 -8.3538 -8.3538 -8.2825 -8.2825 -8.1064 -8.1064 -8.0854 -8.0854 -8.0288 -8.0288 -8.0271 -8.0271 -7.1485 -7.1485 -7.1257 -7.1257 -6.8389 -6.8389 -6.8241 -6.8241 -5.0736 -5.0736 -4.4359 -4.4359 -1.8164 -1.8164 0.5346 0.5346 0.5783 0.5783 0.6716 0.6716 0.8082 0.8082 0.8583 0.8583 1.6960 1.6960 1.7641 1.7641 2.3961 2.3961 3.1767 3.1767 3.1865 3.1865 3.6144 3.6144 3.8207 3.8207 3.8841 3.8841 3.9541 3.9541 4.0018 4.0018 4.2072 4.2072 4.2602 4.2602 5.6380 5.6380 7.1053 7.1053 7.2382 7.2382 8.1573 8.1573 8.2325 8.2325 8.3780 8.3780 8.5222 8.5222 9.5016 9.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3108 ( 10572 PWs) bands (ev): -24.6164 -24.6164 -24.6056 -24.6056 -17.1705 -17.1705 -17.1564 -17.1564 -16.1502 -16.1502 -16.1473 -16.1473 -16.0969 -16.0969 -9.6867 -9.6867 -9.1175 -9.1175 -8.3470 -8.3470 -8.2710 -8.2710 -8.1075 -8.1075 -8.0708 -8.0708 -8.0235 -8.0235 -7.9960 -7.9960 -7.1320 -7.1320 -7.1086 -7.1086 -6.8631 -6.8631 -6.8497 -6.8497 -5.0522 -5.0522 -4.5044 -4.5044 -1.7398 -1.7398 0.4652 0.4652 0.5085 0.5085 0.5355 0.5355 0.8198 0.8198 0.8760 0.8760 1.8066 1.8066 1.8779 1.8779 2.4406 2.4406 3.1979 3.1979 3.2015 3.2015 3.2589 3.2589 3.8227 3.8227 3.8941 3.8941 3.9558 3.9558 4.0081 4.0081 4.2914 4.2914 4.3861 4.3861 5.8690 5.8690 7.0123 7.0123 7.5516 7.5516 7.8100 7.8100 7.8808 7.8808 8.5909 8.5909 8.7328 8.7328 9.2370 9.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10646 PWs) bands (ev): -24.6151 -24.6151 -24.6070 -24.6070 -17.1705 -17.1705 -17.1564 -17.1564 -16.1502 -16.1502 -16.1474 -16.1474 -16.0969 -16.0969 -9.5165 -9.5165 -9.1014 -9.1014 -8.3551 -8.3551 -8.2995 -8.2995 -8.1116 -8.1116 -8.1011 -8.1011 -8.0333 -8.0333 -8.0200 -8.0200 -7.5176 -7.5176 -7.1428 -7.1428 -7.0681 -7.0681 -6.8254 -6.8254 -4.5149 -4.5149 -4.1025 -4.1025 -1.8085 -1.8085 0.0507 0.0507 0.4973 0.4973 0.7116 0.7116 0.9519 0.9519 1.3659 1.3659 1.4314 1.4314 1.6449 1.6449 2.6845 2.6845 2.9314 2.9314 3.1459 3.1459 3.2118 3.2118 3.2321 3.2321 3.5494 3.5494 3.7647 3.7647 3.9697 3.9697 4.2635 4.2635 4.4879 4.4879 6.1769 6.1769 7.3562 7.3562 7.6159 7.6159 7.9026 7.9026 8.2690 8.2690 8.5333 8.5333 8.7640 8.7640 9.4189 9.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3108 ( 10667 PWs) bands (ev): -24.6151 -24.6151 -24.6070 -24.6070 -17.1705 -17.1705 -17.1564 -17.1564 -16.1503 -16.1503 -16.1474 -16.1474 -16.0969 -16.0969 -9.5552 -9.5552 -9.1050 -9.1050 -8.3418 -8.3418 -8.2852 -8.2852 -8.1002 -8.1002 -8.0761 -8.0761 -8.0234 -8.0234 -7.9976 -7.9976 -7.5450 -7.5450 -7.1414 -7.1414 -7.0578 -7.0578 -6.8392 -6.8392 -4.4943 -4.4943 -4.1693 -4.1693 -1.7569 -1.7569 -0.0437 -0.0437 0.4651 0.4651 0.7100 0.7100 0.9845 0.9845 1.2931 1.2931 1.4795 1.4795 1.6925 1.6925 2.7435 2.7435 2.9252 2.9252 3.0898 3.0898 3.2178 3.2178 3.3164 3.3164 3.5601 3.5601 3.6852 3.6852 3.9485 3.9485 4.2521 4.2521 4.5155 4.5155 6.2670 6.2670 7.3167 7.3167 7.6915 7.6915 8.0455 8.0455 8.2617 8.2617 8.5251 8.5251 8.7321 8.7321 9.2765 9.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10610 PWs) bands (ev): -24.6128 -24.6128 -24.6092 -24.6092 -17.1705 -17.1705 -17.1564 -17.1564 -16.1503 -16.1503 -16.1474 -16.1474 -16.0969 -16.0969 -9.2724 -9.2724 -9.1668 -9.1668 -8.3496 -8.3496 -8.3381 -8.3381 -8.1375 -8.1375 -8.1253 -8.1253 -8.0279 -8.0279 -8.0241 -8.0241 -7.7755 -7.7755 -7.2887 -7.2887 -7.1454 -7.1454 -6.8203 -6.8203 -3.8888 -3.8888 -3.8702 -3.8702 -1.8799 -1.8799 -0.1816 -0.1816 0.5730 0.5730 0.6454 0.6454 0.9023 0.9023 1.3059 1.3059 1.5805 1.5805 1.7696 1.7696 2.4185 2.4185 2.6233 2.6233 2.7327 2.7327 3.0652 3.0652 3.1824 3.1824 3.6645 3.6645 3.8018 3.8018 3.9562 3.9562 4.2418 4.2418 4.3673 4.3673 6.5716 6.5716 7.5235 7.5235 7.5260 7.5260 8.1518 8.1518 8.4319 8.4319 8.5709 8.5709 8.9113 8.9113 9.1413 9.1413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3108 ( 10684 PWs) bands (ev): -24.6128 -24.6128 -24.6093 -24.6093 -17.1705 -17.1705 -17.1564 -17.1564 -16.1504 -16.1504 -16.1474 -16.1474 -16.0969 -16.0969 -9.3167 -9.3167 -9.1835 -9.1835 -8.3353 -8.3353 -8.3067 -8.3067 -8.1111 -8.1111 -8.0717 -8.0717 -8.0159 -8.0159 -7.9983 -7.9983 -7.8520 -7.8520 -7.2704 -7.2704 -7.1834 -7.1834 -6.7985 -6.7985 -3.9384 -3.9384 -3.8598 -3.8598 -1.8717 -1.8717 -0.2621 -0.2621 0.5832 0.5832 0.7169 0.7169 0.9534 0.9534 1.2266 1.2266 1.5970 1.5970 1.7104 1.7104 2.2986 2.2986 2.7341 2.7341 2.9476 2.9476 3.0219 3.0219 3.1647 3.1647 3.6830 3.6830 3.7976 3.7976 3.8687 3.8687 4.2302 4.2302 4.3130 4.3130 6.6276 6.6276 7.3083 7.3083 7.8475 7.8475 8.3002 8.3002 8.5131 8.5131 8.6686 8.6686 8.7784 8.7784 8.9183 8.9183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10660 PWs) bands (ev): -24.6128 -24.6128 -24.6093 -24.6093 -17.1705 -17.1705 -17.1564 -17.1564 -16.1503 -16.1503 -16.1474 -16.1474 -16.0969 -16.0969 -9.3055 -9.3055 -9.1155 -9.1155 -8.4079 -8.4079 -8.3072 -8.3072 -8.1823 -8.1823 -8.0723 -8.0723 -8.0398 -8.0398 -8.0213 -8.0213 -7.7918 -7.7918 -7.2643 -7.2643 -7.0558 -7.0558 -6.9112 -6.9112 -3.9390 -3.9390 -3.8056 -3.8056 -1.9102 -1.9102 0.0017 0.0017 0.3339 0.3339 0.6148 0.6148 1.0168 1.0168 1.2024 1.2024 1.3337 1.3337 2.1578 2.1578 2.4247 2.4247 2.5445 2.5445 2.9051 2.9051 3.2246 3.2246 3.3647 3.3647 3.5922 3.5922 3.6708 3.6708 3.9009 3.9009 3.9967 3.9967 4.2357 4.2357 6.5599 6.5599 7.5657 7.5657 7.8526 7.8526 7.9936 7.9936 8.4983 8.4983 8.5928 8.5928 8.7569 8.7569 9.4191 9.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3108 ( 10672 PWs) bands (ev): -24.6128 -24.6128 -24.6092 -24.6092 -17.1705 -17.1705 -17.1564 -17.1564 -16.1503 -16.1503 -16.1474 -16.1474 -16.0969 -16.0969 -9.3451 -9.3451 -9.1411 -9.1411 -8.3753 -8.3753 -8.2854 -8.2854 -8.1457 -8.1457 -8.0497 -8.0497 -8.0218 -8.0218 -8.0028 -8.0028 -7.8416 -7.8416 -7.2657 -7.2657 -7.0638 -7.0638 -6.9114 -6.9114 -3.9389 -3.9389 -3.8517 -3.8517 -1.8953 -1.8953 -0.0431 -0.0431 0.2889 0.2889 0.7393 0.7393 1.0062 1.0062 1.1972 1.1972 1.3204 1.3204 2.0807 2.0807 2.4456 2.4456 2.7063 2.7063 2.9309 2.9309 3.1893 3.1893 3.3008 3.3008 3.5809 3.5809 3.6827 3.6827 3.8257 3.8257 3.9257 3.9257 4.2042 4.2042 6.5904 6.5904 7.6938 7.6938 7.8903 7.8903 8.1615 8.1615 8.5359 8.5359 8.6567 8.6567 8.7496 8.7496 9.3828 9.3828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.3108 ( 10667 PWs) bands (ev): -24.6151 -24.6151 -24.6070 -24.6070 -17.1705 -17.1705 -17.1564 -17.1564 -16.1503 -16.1503 -16.1474 -16.1474 -16.0969 -16.0969 -9.5539 -9.5539 -9.1087 -9.1087 -8.3442 -8.3442 -8.2813 -8.2813 -8.1085 -8.1085 -8.0675 -8.0675 -8.0229 -8.0229 -7.9952 -7.9952 -7.5247 -7.5247 -7.1716 -7.1716 -7.0794 -7.0794 -6.8104 -6.8104 -4.4993 -4.4993 -4.1611 -4.1611 -1.7597 -1.7597 -0.0264 -0.0264 0.4573 0.4573 0.6494 0.6494 0.9859 0.9859 1.3406 1.3406 1.4633 1.4633 1.7235 1.7235 2.7265 2.7265 2.9549 2.9549 3.0897 3.0897 3.2020 3.2020 3.3608 3.3608 3.5443 3.5443 3.6259 3.6259 3.9951 3.9951 4.2275 4.2275 4.5134 4.5134 6.2669 6.2669 7.3772 7.3772 7.6674 7.6674 8.0575 8.0575 8.1918 8.1918 8.4005 8.4005 8.8317 8.8317 9.1104 9.1104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.3108 ( 10672 PWs) bands (ev): -24.6128 -24.6128 -24.6092 -24.6092 -17.1705 -17.1705 -17.1564 -17.1564 -16.1503 -16.1503 -16.1474 -16.1474 -16.0969 -16.0969 -9.3437 -9.3437 -9.1385 -9.1385 -8.3512 -8.3512 -8.2945 -8.2945 -8.1298 -8.1298 -8.0702 -8.0702 -8.0390 -8.0390 -8.0024 -8.0024 -7.8754 -7.8754 -7.2427 -7.2427 -7.0407 -7.0407 -6.9160 -6.9160 -3.9370 -3.9370 -3.8488 -3.8488 -1.8989 -1.8989 -0.0704 -0.0704 0.2631 0.2631 0.7438 0.7438 0.9504 0.9504 1.1979 1.1979 1.3704 1.3704 2.1174 2.1174 2.3824 2.3824 2.6314 2.6314 2.9190 2.9190 3.2604 3.2604 3.3473 3.3473 3.6069 3.6069 3.6945 3.6945 3.9055 3.9055 3.9465 3.9465 4.2928 4.2928 6.6422 6.6422 7.4169 7.4169 7.8278 7.8278 8.2052 8.2052 8.4271 8.4271 8.7141 8.7141 8.8123 8.8123 9.1385 9.1385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2573 ev ! total energy = -447.46475745 Ry Harris-Foulkes estimate = -447.46475745 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.85426074 Ry hartree contribution = 108.52650867 Ry xc contribution = -124.27844792 Ry ewald contribution = -280.85855746 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2SnxAsS3x2.save init_run : 2.10s CPU 2.29s WALL ( 1 calls) electrons : 46.66s CPU 48.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.44s WALL ( 1 calls) potinit : 0.09s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 37.32s CPU 37.63s WALL ( 10 calls) sum_band : 7.23s CPU 8.21s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 2.07s CPU 3.11s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 210 calls) cegterg : 34.52s CPU 34.76s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.06s WALL ( 100 calls) addusdens : 1.25s CPU 2.19s WALL ( 10 calls) Called by *egterg: h_psi : 23.86s CPU 23.98s WALL ( 394 calls) s_psi : 2.46s CPU 2.50s WALL ( 394 calls) g_psi : 0.06s CPU 0.06s WALL ( 284 calls) cdiaghg : 4.93s CPU 5.04s WALL ( 374 calls) cegterg:over : 1.52s CPU 1.52s WALL ( 284 calls) cegterg:upda : 1.18s CPU 1.24s WALL ( 284 calls) cegterg:last : 0.50s CPU 0.48s WALL ( 100 calls) cdiaghg:chol : 0.26s CPU 0.30s WALL ( 374 calls) cdiaghg:inve : 0.21s CPU 0.22s WALL ( 374 calls) cdiaghg:para : 0.37s CPU 0.38s WALL ( 748 calls) Called by h_psi: h_psi:vloc : 18.57s CPU 18.69s WALL ( 394 calls) h_psi:vnl : 5.17s CPU 5.19s WALL ( 394 calls) add_vuspsi : 2.78s CPU 2.76s WALL ( 394 calls) General routines calbec : 3.29s CPU 3.33s WALL ( 494 calls) fft : 0.27s CPU 0.27s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 20.44s CPU 20.52s WALL ( 120208 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 6.72s CPU 6.85s WALL ( 120592 calls) PWSCF : 53.16s CPU 57.70s WALL This run was terminated on: 19:17:24 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=