Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 8 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 64 17 3938 2956 405 Max 79 65 18 3945 2973 410 Sum 5649 4669 1237 283699 213561 29279 bravais-lattice index = 14 lattice parameter (alat) = 14.8098 a.u. unit-cell volume = 2880.5871 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 14.809783 celldm(2)= 1.000000 celldm(3)= 0.886819 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.886819 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.127626 ) 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 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_6 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_8 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4^3 -S4^3 C2 -C2 S4 -S4 G_5 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 G_6 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_7 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_8 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E S4^3 4 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -4 inv. 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E S4 3 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -3 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3758753), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3758753), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3758753), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 283699 G-vectors FFT dimensions: ( 90, 90, 75) Smooth grid: 213561 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.06 Mb ( 758, 178) NL pseudopotentials 2.61 Mb ( 379, 452) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3940) G-vector shells 0.01 Mb ( 1926) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.24 Mb ( 758, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.46 Mb ( 452, 2, 178) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 147.94722, renormalised to 148.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 9.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 4.0 total cpu time spent up to now is 35.6 secs total energy = -1272.77920474 Ry Harris-Foulkes estimate = -1273.50290246 Ry estimated scf accuracy < 1.08848743 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 4.2 total cpu time spent up to now is 46.8 secs total energy = -1273.03493872 Ry Harris-Foulkes estimate = -1273.36442828 Ry estimated scf accuracy < 0.61155830 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 56.5 secs total energy = -1273.17642025 Ry Harris-Foulkes estimate = -1273.18891920 Ry estimated scf accuracy < 0.02679562 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 4.2 total cpu time spent up to now is 68.7 secs total energy = -1273.18352946 Ry Harris-Foulkes estimate = -1273.18404482 Ry estimated scf accuracy < 0.00266741 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 9.0 total cpu time spent up to now is 82.3 secs total energy = -1273.18400907 Ry Harris-Foulkes estimate = -1273.18399688 Ry estimated scf accuracy < 0.00002015 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.5 total cpu time spent up to now is 95.8 secs total energy = -1273.18402462 Ry Harris-Foulkes estimate = -1273.18402239 Ry estimated scf accuracy < 0.00000214 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 2.0 total cpu time spent up to now is 106.0 secs total energy = -1273.18402533 Ry Harris-Foulkes estimate = -1273.18402528 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 116.4 secs total energy = -1273.18402542 Ry Harris-Foulkes estimate = -1273.18402548 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 126.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26747 PWs) bands (ev): -47.2349 -47.2349 -47.2340 -47.2340 -47.2333 -47.2333 -47.2331 -47.2331 -47.2331 -47.2331 -47.2325 -47.2325 -47.2323 -47.2323 -47.2323 -47.2323 -19.2924 -19.2924 -19.2906 -19.2906 -19.2893 -19.2893 -19.2885 -19.2885 -19.2872 -19.2872 -19.2854 -19.2854 -19.2810 -19.2810 -19.2738 -19.2738 -19.1274 -19.1274 -19.1246 -19.1246 -19.1230 -19.1230 -19.1212 -19.1212 -19.1180 -19.1180 -19.1167 -19.1167 -19.1112 -19.1112 -19.1040 -19.1040 -19.1002 -19.1002 -19.0982 -19.0982 -19.0949 -19.0949 -19.0900 -19.0900 -19.0865 -19.0865 -19.0841 -19.0841 -19.0835 -19.0835 -19.0797 -19.0797 -17.9775 -17.9775 -17.9771 -17.9771 -17.9725 -17.9725 -17.9721 -17.9721 -16.9897 -16.9897 -16.9893 -16.9893 -16.9294 -16.9294 -16.9290 -16.9290 -16.9209 -16.9209 -16.9205 -16.9205 -8.7500 -8.7500 -8.4313 -8.4313 -7.6110 -7.6110 -7.5979 -7.5979 -7.4499 -7.4499 -7.4277 -7.4277 -7.3837 -7.3837 -7.3720 -7.3720 -2.4094 -2.4094 -2.3978 -2.3978 0.2611 0.2611 0.3718 0.3718 0.4191 0.4191 0.9478 0.9478 1.0635 1.0635 1.1356 1.1356 1.1759 1.1759 1.1918 1.1918 1.8009 1.8009 1.8319 1.8319 1.9338 1.9338 2.1649 2.1649 2.3587 2.3587 2.4435 2.4435 2.4546 2.4546 2.6980 2.6980 2.8131 2.8131 2.8412 2.8412 3.0675 3.0675 3.1517 3.1517 3.3191 3.3191 3.3204 3.3204 5.5501 5.5501 6.1923 6.1923 7.2741 7.2741 7.8562 7.8562 7.9030 7.9030 8.0033 8.0033 8.4123 8.4123 8.7801 8.7801 8.8281 8.8281 9.3140 9.3140 9.3241 9.3241 9.4434 9.4434 9.5563 9.5563 9.6171 9.6171 10.0450 10.0450 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3759 ( 26662 PWs) bands (ev): -47.2347 -47.2347 -47.2342 -47.2342 -47.2331 -47.2331 -47.2328 -47.2328 -47.2328 -47.2328 -47.2327 -47.2327 -47.2325 -47.2325 -47.2325 -47.2325 -19.2913 -19.2913 -19.2898 -19.2898 -19.2893 -19.2893 -19.2882 -19.2882 -19.2879 -19.2879 -19.2863 -19.2863 -19.2791 -19.2791 -19.2755 -19.2755 -19.1261 -19.1261 -19.1238 -19.1238 -19.1230 -19.1230 -19.1226 -19.1226 -19.1178 -19.1178 -19.1169 -19.1169 -19.1089 -19.1089 -19.1054 -19.1054 -19.0976 -19.0976 -19.0952 -19.0952 -19.0920 -19.0920 -19.0909 -19.0909 -19.0885 -19.0885 -19.0872 -19.0872 -19.0851 -19.0851 -19.0818 -19.0818 -17.9775 -17.9775 -17.9770 -17.9770 -17.9724 -17.9724 -17.9720 -17.9720 -16.9897 -16.9897 -16.9893 -16.9893 -16.9294 -16.9294 -16.9290 -16.9290 -16.9209 -16.9209 -16.9205 -16.9205 -8.6648 -8.6648 -8.5030 -8.5030 -7.5759 -7.5759 -7.5664 -7.5664 -7.4614 -7.4614 -7.4478 -7.4478 -7.4153 -7.4153 -7.4075 -7.4075 -2.4078 -2.4078 -2.4075 -2.4075 0.2939 0.2939 0.3491 0.3491 0.4839 0.4839 0.8033 0.8033 0.8783 0.8783 0.9184 0.9184 1.3366 1.3366 1.4067 1.4067 1.8002 1.8002 2.1275 2.1275 2.1401 2.1401 2.2092 2.2092 2.3070 2.3070 2.5514 2.5514 2.5550 2.5550 2.5794 2.5794 2.8441 2.8441 2.8563 2.8563 2.8904 2.8904 3.0975 3.0975 3.1357 3.1357 3.1472 3.1472 6.1604 6.1604 6.3320 6.3320 7.4128 7.4128 7.4372 7.4372 8.2265 8.2265 8.3202 8.3202 8.3442 8.3442 8.4615 8.4615 8.8673 8.8673 8.8992 8.8992 9.1030 9.1030 9.1985 9.1985 9.2652 9.2652 9.3320 9.3320 9.7314 9.7314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333-0.0000 ( 26682 PWs) bands (ev): -47.2346 -47.2346 -47.2340 -47.2340 -47.2337 -47.2337 -47.2333 -47.2333 -47.2329 -47.2329 -47.2327 -47.2327 -47.2321 -47.2321 -47.2320 -47.2320 -19.2928 -19.2927 -19.2922 -19.2921 -19.2891 -19.2889 -19.2888 -19.2888 -19.2859 -19.2858 -19.2832 -19.2829 -19.2806 -19.2804 -19.2759 -19.2758 -19.1276 -19.1274 -19.1266 -19.1264 -19.1231 -19.1229 -19.1212 -19.1204 -19.1191 -19.1147 -19.1144 -19.1134 -19.1110 -19.1097 -19.1075 -19.1057 -19.1000 -19.0998 -19.0991 -19.0982 -19.0945 -19.0935 -19.0917 -19.0911 -19.0860 -19.0860 -19.0850 -19.0841 -19.0829 -19.0814 -19.0803 -19.0802 -17.9774 -17.9774 -17.9770 -17.9770 -17.9724 -17.9724 -17.9720 -17.9720 -16.9897 -16.9897 -16.9893 -16.9893 -16.9294 -16.9294 -16.9290 -16.9290 -16.9209 -16.9209 -16.9205 -16.9205 -8.6730 -8.6728 -8.5126 -8.5124 -7.5729 -7.5693 -7.5582 -7.5573 -7.4803 -7.4676 -7.4604 -7.4576 -7.4154 -7.4093 -7.3895 -7.3799 -2.3790 -2.3787 -2.3736 -2.3734 0.3219 0.3937 0.4849 0.5378 0.5996 0.6292 0.6832 0.6940 0.8455 0.8565 0.9629 0.9685 1.2926 1.2967 1.4335 1.4441 1.6376 1.6439 2.0122 2.0174 2.0401 2.0449 2.1804 2.1943 2.2559 2.2684 2.4660 2.4752 2.5447 2.5453 2.5784 2.5861 2.7032 2.7087 2.8037 2.8153 2.9669 2.9749 2.9810 2.9921 3.0916 3.0996 3.2349 3.2420 6.1516 6.1519 6.3602 6.3632 7.5924 7.6417 7.6441 7.6765 7.6877 7.7120 7.8800 7.9038 8.0155 8.0362 8.6832 8.7277 8.8073 8.8411 8.9936 8.9964 9.0410 9.1170 9.4296 9.4435 9.6101 9.6271 9.9197 9.9245 10.1408 10.1452 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333 0.3759 ( 26687 PWs) bands (ev): -47.2344 -47.2344 -47.2341 -47.2341 -47.2336 -47.2336 -47.2333 -47.2333 -47.2327 -47.2327 -47.2327 -47.2327 -47.2322 -47.2322 -47.2322 -47.2322 -19.2920 -19.2919 -19.2916 -19.2914 -19.2896 -19.2896 -19.2892 -19.2890 -19.2850 -19.2848 -19.2831 -19.2829 -19.2802 -19.2800 -19.2774 -19.2773 -19.1269 -19.1267 -19.1261 -19.1257 -19.1236 -19.1231 -19.1221 -19.1213 -19.1177 -19.1154 -19.1135 -19.1126 -19.1106 -19.1087 -19.1084 -19.1064 -19.0976 -19.0974 -19.0960 -19.0956 -19.0925 -19.0920 -19.0907 -19.0904 -19.0893 -19.0888 -19.0873 -19.0866 -19.0853 -19.0838 -19.0825 -19.0819 -17.9775 -17.9775 -17.9771 -17.9771 -17.9724 -17.9724 -17.9720 -17.9720 -16.9897 -16.9897 -16.9893 -16.9893 -16.9294 -16.9294 -16.9290 -16.9290 -16.9209 -16.9209 -16.9205 -16.9205 -8.6139 -8.6138 -8.5303 -8.5303 -7.5860 -7.5826 -7.5392 -7.5311 -7.5303 -7.5238 -7.4624 -7.4563 -7.4234 -7.4217 -7.3940 -7.3905 -2.3700 -2.3698 -2.3656 -2.3655 0.2330 0.2787 0.3982 0.4045 0.4368 0.4889 0.6136 0.6253 0.8889 0.9151 1.1054 1.1180 1.4962 1.5024 1.5892 1.6045 1.8546 1.8611 1.9238 1.9311 2.1172 2.1236 2.1816 2.1871 2.2739 2.2826 2.4484 2.4534 2.5171 2.5271 2.5733 2.5842 2.7005 2.7140 2.7931 2.8090 2.8617 2.8744 2.9720 2.9767 3.0983 3.1011 3.1461 3.1543 6.3430 6.3440 6.4375 6.4382 7.3054 7.3593 7.6559 7.7131 7.8707 7.9283 8.0644 8.0790 8.3789 8.4309 8.5067 8.5628 8.7697 8.8525 8.8955 8.9062 9.0795 9.0974 9.2793 9.3059 9.5333 9.5380 9.6772 9.6866 9.8468 9.8538 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333-0.0000 ( 26651 PWs) bands (ev): -47.2344 -47.2344 -47.2339 -47.2339 -47.2337 -47.2337 -47.2332 -47.2332 -47.2332 -47.2332 -47.2330 -47.2330 -47.2319 -47.2319 -47.2319 -47.2319 -19.2939 -19.2937 -19.2936 -19.2934 -19.2873 -19.2867 -19.2866 -19.2863 -19.2859 -19.2854 -19.2830 -19.2825 -19.2810 -19.2810 -19.2777 -19.2776 -19.1288 -19.1287 -19.1279 -19.1275 -19.1221 -19.1213 -19.1187 -19.1181 -19.1172 -19.1168 -19.1132 -19.1123 -19.1115 -19.1106 -19.1097 -19.1073 -19.0993 -19.0987 -19.0980 -19.0976 -19.0959 -19.0940 -19.0937 -19.0924 -19.0852 -19.0844 -19.0837 -19.0835 -19.0830 -19.0820 -19.0809 -19.0805 -17.9774 -17.9774 -17.9770 -17.9770 -17.9724 -17.9724 -17.9720 -17.9720 -16.9897 -16.9897 -16.9893 -16.9893 -16.9294 -16.9293 -16.9289 -16.9289 -16.9209 -16.9209 -16.9205 -16.9205 -8.6193 -8.6192 -8.5354 -8.5353 -7.6462 -7.6461 -7.5897 -7.5856 -7.4689 -7.4617 -7.4272 -7.4228 -7.4023 -7.3971 -7.3868 -7.3845 -2.3436 -2.3435 -2.3407 -2.3407 0.2845 0.2863 0.4038 0.4118 0.5899 0.6522 0.8392 0.8802 0.9085 0.9316 0.9756 0.9798 1.4425 1.4566 1.5356 1.5396 1.8023 1.8180 1.9149 1.9287 2.0041 2.0116 2.1609 2.1668 2.2495 2.2510 2.2572 2.2659 2.4207 2.4267 2.6880 2.6976 2.6986 2.7126 2.7578 2.7637 2.8515 2.8599 2.8813 2.8893 2.9802 2.9845 3.0574 3.0787 6.4859 6.4875 6.5028 6.5053 7.4620 7.5048 7.6268 7.6736 7.7300 7.7459 7.8602 7.8704 8.2391 8.3083 8.7545 8.7960 8.8688 8.8830 8.9450 9.0311 9.0484 9.0594 9.1929 9.2087 9.5485 9.5691 9.7051 9.7224 10.2476 10.2494 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333 0.3759 ( 26671 PWs) bands (ev): -47.2342 -47.2342 -47.2338 -47.2338 -47.2337 -47.2337 -47.2334 -47.2334 -47.2331 -47.2331 -47.2331 -47.2331 -47.2320 -47.2320 -47.2320 -47.2320 -19.2935 -19.2933 -19.2932 -19.2931 -19.2870 -19.2868 -19.2866 -19.2864 -19.2847 -19.2845 -19.2823 -19.2823 -19.2817 -19.2814 -19.2790 -19.2790 -19.1285 -19.1284 -19.1273 -19.1271 -19.1220 -19.1217 -19.1189 -19.1188 -19.1161 -19.1152 -19.1127 -19.1120 -19.1117 -19.1107 -19.1098 -19.1080 -19.0972 -19.0970 -19.0962 -19.0957 -19.0932 -19.0925 -19.0918 -19.0904 -19.0886 -19.0875 -19.0869 -19.0861 -19.0850 -19.0841 -19.0827 -19.0823 -17.9775 -17.9775 -17.9771 -17.9770 -17.9724 -17.9724 -17.9720 -17.9720 -16.9897 -16.9897 -16.9893 -16.9893 -16.9294 -16.9294 -16.9290 -16.9290 -16.9209 -16.9209 -16.9205 -16.9205 -8.5786 -8.5785 -8.5351 -8.5351 -7.5927 -7.5925 -7.5655 -7.5628 -7.5186 -7.5168 -7.4744 -7.4735 -7.4212 -7.4185 -7.4076 -7.4063 -2.3240 -2.3239 -2.3235 -2.3234 0.3121 0.3250 0.3669 0.3938 0.4474 0.4498 0.6608 0.6613 0.8680 0.8792 0.9344 0.9609 1.6382 1.6426 1.6766 1.6779 1.8894 1.8918 2.0839 2.0934 2.0988 2.1100 2.2122 2.2354 2.3042 2.3163 2.3699 2.3715 2.4707 2.4772 2.5900 2.5922 2.6466 2.6705 2.7004 2.7190 2.7805 2.7861 2.9187 2.9267 2.9538 2.9550 2.9913 2.9925 6.4608 6.4629 6.4769 6.4801 7.4736 7.5222 7.7629 7.8336 7.9357 7.9578 8.1366 8.1450 8.3184 8.3326 8.4873 8.5100 8.6346 8.6529 8.7051 8.7665 9.2393 9.2422 9.3280 9.3294 9.4066 9.4198 9.5115 9.5275 9.9385 9.9412 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.8824 ev ! total energy = -1273.18402547 Ry Harris-Foulkes estimate = -1273.18402547 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -838.54933755 Ry hartree contribution = 470.72201676 Ry xc contribution = -256.07808298 Ry ewald contribution = -649.27862171 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na4SnS4.save init_run : 6.86s CPU 4.24s WALL ( 1 calls) electrons : 150.98s CPU 112.05s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 3.00s WALL ( 1 calls) potinit : 0.38s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 111.98s CPU 91.35s WALL ( 10 calls) sum_band : 31.60s CPU 16.81s WALL ( 10 calls) v_of_rho : 0.48s CPU 0.25s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.44s CPU 0.23s WALL ( 10 calls) newd : 6.76s CPU 3.54s WALL ( 10 calls) mix_rho : 0.42s CPU 0.21s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.23s WALL ( 126 calls) cegterg : 106.45s CPU 88.49s WALL ( 60 calls) Called by sum_band: sum_band:bec : 2.71s CPU 1.38s WALL ( 60 calls) addusdens : 2.49s CPU 1.65s WALL ( 10 calls) Called by *egterg: h_psi : 72.35s CPU 53.39s WALL ( 299 calls) s_psi : 5.05s CPU 5.05s WALL ( 299 calls) g_psi : 0.07s CPU 0.08s WALL ( 233 calls) cdiaghg : 21.00s CPU 21.08s WALL ( 287 calls) cegterg:over : 4.37s CPU 4.40s WALL ( 233 calls) cegterg:upda : 3.16s CPU 3.13s WALL ( 233 calls) cegterg:last : 1.25s CPU 1.26s WALL ( 60 calls) cdiaghg:chol : 0.88s CPU 0.86s WALL ( 287 calls) cdiaghg:inve : 0.60s CPU 0.65s WALL ( 287 calls) cdiaghg:para : 1.46s CPU 1.60s WALL ( 574 calls) Called by h_psi: h_psi:vloc : 62.16s CPU 43.82s WALL ( 299 calls) h_psi:vnl : 9.95s CPU 9.37s WALL ( 299 calls) add_vuspsi : 4.64s CPU 4.54s WALL ( 299 calls) General routines calbec : 10.09s CPU 7.26s WALL ( 359 calls) fft : 1.62s CPU 0.86s WALL ( 304 calls) ffts : 0.28s CPU 0.14s WALL ( 80 calls) fftw : 79.11s CPU 52.09s WALL ( 133596 calls) interpolate : 0.57s CPU 0.30s WALL ( 80 calls) Parallel routines fft_scatter : 55.22s CPU 38.64s WALL ( 133980 calls) PWSCF : 2m46.40s CPU 2m15.34s WALL This run was terminated on: 17:15:24 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=