Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:23 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 85 70 18 4473 3352 456 Max 86 71 19 4478 3369 463 Sum 6141 5073 1353 322219 242007 33085 bravais-lattice index = 14 lattice parameter (alat) = 15.4296 a.u. unit-cell volume = 3269.8197 (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)= 15.429613 celldm(2)= 1.000000 celldm(3)= 0.890141 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 0.890141 ) 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 1.123418 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) Se 6.00 78.96000 Se( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4450704 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4450704 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4450704 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4450704 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] 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 0.3744726), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3744726), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3744726), 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: 322219 G-vectors FFT dimensions: ( 90, 90, 80) Smooth grid: 242007 G-vectors FFT dimensions: ( 81, 81, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.30 Mb ( 848, 178) NL pseudopotentials 1.89 Mb ( 424, 292) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4475) G-vector shells 0.02 Mb ( 2123) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.21 Mb ( 848, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 1.59 Mb ( 292, 2, 178) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 147.94688, renormalised to 148.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 17.3 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 = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.15E-04, avg # of iterations = 4.0 total cpu time spent up to now is 36.0 secs total energy = -1271.98541201 Ry Harris-Foulkes estimate = -1272.44253149 Ry estimated scf accuracy < 0.72501564 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 3.3 total cpu time spent up to now is 47.4 secs total energy = -1272.13213894 Ry Harris-Foulkes estimate = -1272.34736152 Ry estimated scf accuracy < 0.38405392 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.0 secs total energy = -1272.22766884 Ry Harris-Foulkes estimate = -1272.24338359 Ry estimated scf accuracy < 0.03319407 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 6.0 total cpu time spent up to now is 68.0 secs total energy = -1272.23581020 Ry Harris-Foulkes estimate = -1272.23615973 Ry estimated scf accuracy < 0.00213001 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.44E-06, avg # of iterations = 7.7 total cpu time spent up to now is 80.6 secs total energy = -1272.23619186 Ry Harris-Foulkes estimate = -1272.23618004 Ry estimated scf accuracy < 0.00001972 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 92.7 secs total energy = -1272.23620488 Ry Harris-Foulkes estimate = -1272.23620239 Ry estimated scf accuracy < 0.00000172 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 102.9 secs total energy = -1272.23620561 Ry Harris-Foulkes estimate = -1272.23620543 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 112.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30203 PWs) bands (ev): -47.6439 -47.6439 -47.6434 -47.6434 -47.6431 -47.6431 -47.6429 -47.6429 -47.6429 -47.6429 -47.6427 -47.6427 -47.6424 -47.6424 -47.6424 -47.6424 -19.6966 -19.6966 -19.6960 -19.6960 -19.6946 -19.6946 -19.6938 -19.6938 -19.6935 -19.6935 -19.6917 -19.6917 -19.6893 -19.6893 -19.6845 -19.6845 -19.5293 -19.5293 -19.5279 -19.5279 -19.5263 -19.5263 -19.5254 -19.5254 -19.5227 -19.5227 -19.5214 -19.5214 -19.5178 -19.5178 -19.5136 -19.5136 -19.5074 -19.5074 -19.5065 -19.5065 -19.5047 -19.5047 -19.5012 -19.5012 -19.4982 -19.4982 -19.4971 -19.4971 -19.4963 -19.4963 -19.4939 -19.4939 -18.2865 -18.2865 -18.2864 -18.2864 -18.2827 -18.2827 -18.2826 -18.2826 -17.2851 -17.2851 -17.2850 -17.2850 -17.2413 -17.2413 -17.2413 -17.2413 -17.2354 -17.2354 -17.2354 -17.2354 -8.9325 -8.9325 -8.6271 -8.6271 -8.0470 -8.0470 -8.0382 -8.0382 -7.9137 -7.9137 -7.9005 -7.9005 -7.8420 -7.8420 -7.8338 -7.8338 -2.8278 -2.8278 -2.7772 -2.7772 0.2654 0.2654 0.3117 0.3117 0.3278 0.3278 0.9363 0.9363 0.9425 0.9425 0.9888 0.9888 1.1349 1.1349 1.1784 1.1784 1.6100 1.6100 1.7436 1.7436 1.8683 1.8683 2.0520 2.0520 2.3280 2.3280 2.3810 2.3810 2.4369 2.4369 2.6919 2.6919 2.7223 2.7223 2.8594 2.8594 3.1109 3.1109 3.1514 3.1514 3.3800 3.3800 3.3895 3.3895 4.9642 4.9642 5.4113 5.4113 6.6891 6.6891 7.3066 7.3066 7.3371 7.3371 7.4389 7.4389 7.7507 7.7507 8.1049 8.1049 8.4557 8.4557 8.7007 8.7007 8.8048 8.8048 8.8531 8.8531 8.8848 8.8848 8.8963 8.8963 9.6185 9.6194 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 0.3745 ( 30256 PWs) bands (ev): -47.6438 -47.6438 -47.6435 -47.6435 -47.6430 -47.6430 -47.6428 -47.6428 -47.6428 -47.6428 -47.6428 -47.6428 -47.6425 -47.6425 -47.6425 -47.6425 -19.6959 -19.6959 -19.6954 -19.6954 -19.6945 -19.6945 -19.6941 -19.6941 -19.6938 -19.6938 -19.6924 -19.6924 -19.6881 -19.6881 -19.6857 -19.6857 -19.5285 -19.5285 -19.5274 -19.5274 -19.5266 -19.5266 -19.5264 -19.5264 -19.5226 -19.5226 -19.5218 -19.5218 -19.5166 -19.5166 -19.5145 -19.5145 -19.5058 -19.5058 -19.5044 -19.5044 -19.5027 -19.5027 -19.5014 -19.5014 -19.4997 -19.4997 -19.4990 -19.4990 -19.4979 -19.4979 -19.4955 -19.4955 -18.2865 -18.2865 -18.2865 -18.2865 -18.2827 -18.2827 -18.2827 -18.2827 -17.2851 -17.2851 -17.2850 -17.2850 -17.2414 -17.2414 -17.2413 -17.2413 -17.2354 -17.2354 -17.2354 -17.2354 -8.8539 -8.8539 -8.6993 -8.6993 -8.0160 -8.0160 -8.0097 -8.0097 -7.9209 -7.9209 -7.9122 -7.9122 -7.8715 -7.8715 -7.8658 -7.8658 -2.8161 -2.8161 -2.7944 -2.7944 0.2624 0.2624 0.2796 0.2796 0.4413 0.4413 0.8014 0.8014 0.8111 0.8111 0.8418 0.8418 1.2342 1.2342 1.2934 1.2934 1.6845 1.6845 2.0002 2.0002 2.0409 2.0409 2.1409 2.1409 2.2447 2.2447 2.4765 2.4765 2.4991 2.4991 2.5766 2.5766 2.7945 2.7945 2.8590 2.8590 2.9031 2.9031 3.1038 3.1038 3.1559 3.1559 3.2048 3.2048 5.5945 5.5945 5.6321 5.6321 6.8171 6.8171 6.8482 6.8482 7.6529 7.6529 7.7635 7.7635 7.8329 7.8329 7.8591 7.8591 8.2101 8.2101 8.2501 8.2501 8.4941 8.4941 8.5426 8.5426 8.6287 8.6287 8.6898 8.6898 9.1912 9.1912 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 ( 30240 PWs) bands (ev): -47.6437 -47.6437 -47.6434 -47.6434 -47.6433 -47.6433 -47.6430 -47.6430 -47.6428 -47.6428 -47.6427 -47.6427 -47.6424 -47.6424 -47.6423 -47.6423 -19.6970 -19.6970 -19.6968 -19.6967 -19.6944 -19.6943 -19.6943 -19.6942 -19.6925 -19.6923 -19.6905 -19.6904 -19.6889 -19.6889 -19.6859 -19.6858 -19.5295 -19.5295 -19.5291 -19.5290 -19.5263 -19.5262 -19.5253 -19.5248 -19.5236 -19.5204 -19.5202 -19.5197 -19.5177 -19.5174 -19.5160 -19.5144 -19.5077 -19.5072 -19.5067 -19.5066 -19.5043 -19.5038 -19.5025 -19.5020 -19.4982 -19.4979 -19.4972 -19.4971 -19.4961 -19.4952 -19.4944 -19.4943 -18.2865 -18.2865 -18.2865 -18.2865 -18.2827 -18.2827 -18.2827 -18.2827 -17.2851 -17.2851 -17.2850 -17.2850 -17.2414 -17.2413 -17.2413 -17.2413 -17.2354 -17.2354 -17.2354 -17.2354 -8.8607 -8.8606 -8.7077 -8.7076 -8.0118 -8.0078 -8.0015 -8.0011 -7.9369 -7.9286 -7.9147 -7.9130 -7.8759 -7.8717 -7.8541 -7.8473 -2.7935 -2.7924 -2.7683 -2.7676 0.3096 0.3306 0.4571 0.4623 0.5536 0.5633 0.6423 0.6482 0.7551 0.8091 0.9026 0.9051 1.1870 1.1981 1.3102 1.3758 1.5319 1.5431 1.8500 1.8531 1.9660 1.9872 2.1143 2.1285 2.1732 2.2130 2.3628 2.4425 2.4671 2.5111 2.5467 2.5594 2.6501 2.7039 2.7878 2.8034 2.9628 2.9701 2.9735 3.0533 3.1160 3.1390 3.2725 3.3040 5.5856 5.5862 5.6320 5.6488 6.9954 7.0691 7.0692 7.1062 7.1218 7.1512 7.3072 7.3463 7.4402 7.4483 8.0690 8.0938 8.1916 8.2471 8.4314 8.4463 8.5583 8.6548 8.7878 8.7942 8.9786 9.0321 9.3099 9.3172 9.6010 9.6324 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 0.3745 ( 30303 PWs) bands (ev): -47.6437 -47.6437 -47.6435 -47.6435 -47.6433 -47.6433 -47.6431 -47.6431 -47.6427 -47.6427 -47.6427 -47.6427 -47.6425 -47.6425 -47.6424 -47.6424 -19.6965 -19.6964 -19.6963 -19.6962 -19.6949 -19.6948 -19.6947 -19.6945 -19.6919 -19.6917 -19.6905 -19.6903 -19.6888 -19.6887 -19.6870 -19.6869 -19.5291 -19.5290 -19.5288 -19.5285 -19.5267 -19.5265 -19.5260 -19.5254 -19.5226 -19.5210 -19.5197 -19.5192 -19.5178 -19.5168 -19.5165 -19.5150 -19.5059 -19.5056 -19.5048 -19.5047 -19.5028 -19.5025 -19.5016 -19.5010 -19.5004 -19.4999 -19.4991 -19.4987 -19.4977 -19.4970 -19.4960 -19.4956 -18.2865 -18.2865 -18.2865 -18.2865 -18.2827 -18.2827 -18.2827 -18.2827 -17.2851 -17.2851 -17.2851 -17.2851 -17.2414 -17.2414 -17.2414 -17.2414 -17.2355 -17.2355 -17.2354 -17.2354 -8.8055 -8.8054 -8.7252 -8.7251 -8.0247 -8.0221 -7.9835 -7.9779 -7.9752 -7.9710 -7.9171 -7.9124 -7.8855 -7.8843 -7.8606 -7.8578 -2.7801 -2.7795 -2.7685 -2.7683 0.2110 0.2357 0.3481 0.3608 0.4107 0.4287 0.5547 0.5605 0.8486 0.8552 1.0559 1.0691 1.3664 1.3972 1.4793 1.5288 1.7266 1.7635 1.8078 1.8525 2.0075 2.0276 2.0916 2.1178 2.2182 2.2464 2.3649 2.3805 2.4503 2.5003 2.5078 2.5465 2.6478 2.6971 2.7393 2.8113 2.8429 2.8903 2.9691 2.9960 3.1106 3.1155 3.1697 3.1981 5.6857 5.6980 5.7938 5.8012 6.7214 6.7814 7.0385 7.0906 7.3381 7.4010 7.4865 7.4954 7.8273 7.8609 7.9691 8.0074 8.1982 8.2332 8.3058 8.3501 8.4816 8.5111 8.6538 8.6847 8.9187 8.9210 9.0755 9.0986 9.2538 9.2656 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 ( 30318 PWs) bands (ev): -47.6437 -47.6437 -47.6435 -47.6435 -47.6432 -47.6432 -47.6430 -47.6430 -47.6430 -47.6430 -47.6429 -47.6429 -47.6423 -47.6423 -47.6423 -47.6423 -19.6978 -19.6977 -19.6976 -19.6975 -19.6934 -19.6930 -19.6929 -19.6929 -19.6924 -19.6922 -19.6906 -19.6903 -19.6891 -19.6890 -19.6871 -19.6870 -19.5306 -19.5305 -19.5298 -19.5296 -19.5258 -19.5254 -19.5234 -19.5234 -19.5224 -19.5216 -19.5198 -19.5185 -19.5185 -19.5180 -19.5173 -19.5155 -19.5071 -19.5070 -19.5064 -19.5063 -19.5048 -19.5041 -19.5037 -19.5029 -19.4979 -19.4970 -19.4965 -19.4964 -19.4963 -19.4959 -19.4949 -19.4946 -18.2865 -18.2865 -18.2865 -18.2865 -18.2828 -18.2828 -18.2827 -18.2827 -17.2852 -17.2852 -17.2851 -17.2851 -17.2414 -17.2414 -17.2414 -17.2414 -17.2355 -17.2355 -17.2355 -17.2355 -8.8093 -8.8091 -8.7281 -8.7281 -8.0780 -8.0779 -8.0265 -8.0231 -7.9228 -7.9171 -7.8894 -7.8854 -7.8699 -7.8661 -7.8515 -7.8500 -2.7597 -2.7588 -2.7468 -2.7465 0.2327 0.2401 0.3482 0.3676 0.5651 0.5868 0.8065 0.8256 0.8739 0.8799 0.8982 0.9070 1.3091 1.3675 1.4428 1.4454 1.6820 1.7268 1.7966 1.8492 1.8795 1.9505 2.0455 2.0780 2.1611 2.1642 2.2211 2.2226 2.3603 2.3604 2.6140 2.6428 2.6607 2.7044 2.7338 2.7420 2.8172 2.8714 2.8861 2.9009 2.9951 3.0076 3.0605 3.1394 5.8037 5.8171 5.8829 5.8898 6.9210 6.9808 7.0939 7.1319 7.1517 7.1702 7.2832 7.3218 7.6329 7.6876 8.1001 8.1689 8.2968 8.3299 8.4474 8.5105 8.5827 8.5958 8.6413 8.6887 9.0166 9.0229 9.1442 9.1732 9.6367 9.6530 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 0.3745 ( 30283 PWs) bands (ev): -47.6435 -47.6435 -47.6433 -47.6433 -47.6433 -47.6433 -47.6431 -47.6431 -47.6429 -47.6429 -47.6429 -47.6429 -47.6423 -47.6423 -47.6423 -47.6423 -19.6975 -19.6974 -19.6973 -19.6972 -19.6933 -19.6932 -19.6929 -19.6929 -19.6915 -19.6915 -19.6899 -19.6899 -19.6898 -19.6896 -19.6880 -19.6879 -19.5303 -19.5302 -19.5293 -19.5292 -19.5259 -19.5257 -19.5238 -19.5237 -19.5215 -19.5208 -19.5193 -19.5187 -19.5185 -19.5179 -19.5174 -19.5161 -19.5056 -19.5056 -19.5049 -19.5048 -19.5029 -19.5025 -19.5025 -19.5012 -19.5000 -19.4991 -19.4986 -19.4983 -19.4977 -19.4973 -19.4962 -19.4959 -18.2865 -18.2865 -18.2865 -18.2865 -18.2828 -18.2828 -18.2827 -18.2827 -17.2851 -17.2851 -17.2851 -17.2851 -17.2414 -17.2414 -17.2414 -17.2414 -17.2355 -17.2355 -17.2354 -17.2354 -8.7711 -8.7710 -8.7289 -8.7289 -8.0309 -8.0309 -8.0055 -8.0033 -7.9666 -7.9652 -7.9280 -7.9273 -7.8859 -7.8837 -7.8720 -7.8710 -2.7433 -2.7427 -2.7373 -2.7373 0.2743 0.2882 0.3487 0.3535 0.3876 0.3888 0.6069 0.6147 0.8208 0.8270 0.8934 0.9050 1.5058 1.5226 1.6004 1.6082 1.7608 1.7806 1.9819 2.0157 2.0178 2.0377 2.0941 2.1830 2.1985 2.2423 2.3084 2.3434 2.3965 2.4237 2.5357 2.5603 2.5759 2.6528 2.6646 2.7157 2.7601 2.7696 2.8868 2.8944 2.9322 2.9841 3.0140 3.0280 5.7740 5.7852 5.8233 5.8325 6.9262 6.9806 7.1877 7.2870 7.3231 7.3538 7.5285 7.5320 7.7454 7.7677 7.8797 7.9367 8.1780 8.1788 8.2129 8.2189 8.6757 8.6824 8.7671 8.7691 8.7820 8.7964 8.9823 9.0004 9.3463 9.3710 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 4.3035 ev ! total energy = -1272.23620569 Ry Harris-Foulkes estimate = -1272.23620566 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -861.53017572 Ry hartree contribution = 479.70316857 Ry xc contribution = -266.77269935 Ry ewald contribution = -623.63649918 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Na4SnSe4.save init_run : 7.16s CPU 4.78s WALL ( 1 calls) electrons : 127.52s CPU 95.54s WALL ( 1 calls) Called by init_run: wfcinit : 5.33s CPU 3.64s WALL ( 1 calls) potinit : 0.37s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 98.63s CPU 79.93s WALL ( 9 calls) sum_band : 25.16s CPU 13.43s WALL ( 9 calls) v_of_rho : 0.47s CPU 0.25s WALL ( 9 calls) v_h : 0.04s CPU 0.02s WALL ( 9 calls) v_xc : 0.43s CPU 0.23s WALL ( 9 calls) newd : 2.69s CPU 1.64s WALL ( 9 calls) mix_rho : 0.44s CPU 0.23s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.16s WALL ( 114 calls) cegterg : 96.03s CPU 78.55s WALL ( 54 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.45s WALL ( 54 calls) addusdens : 1.79s CPU 1.19s WALL ( 9 calls) Called by *egterg: h_psi : 67.88s CPU 49.55s WALL ( 269 calls) s_psi : 2.75s CPU 2.70s WALL ( 269 calls) g_psi : 0.09s CPU 0.08s WALL ( 209 calls) cdiaghg : 18.05s CPU 18.16s WALL ( 257 calls) cegterg:over : 4.20s CPU 4.19s WALL ( 209 calls) cegterg:upda : 3.24s CPU 3.17s WALL ( 209 calls) cegterg:last : 1.28s CPU 1.28s WALL ( 54 calls) cdiaghg:chol : 0.72s CPU 0.76s WALL ( 257 calls) cdiaghg:inve : 0.60s CPU 0.57s WALL ( 257 calls) cdiaghg:para : 1.23s CPU 1.35s WALL ( 514 calls) Called by h_psi: h_psi:vloc : 61.24s CPU 43.40s WALL ( 269 calls) h_psi:vnl : 6.28s CPU 5.86s WALL ( 269 calls) add_vuspsi : 2.66s CPU 2.55s WALL ( 269 calls) General routines calbec : 6.77s CPU 4.91s WALL ( 323 calls) fft : 1.56s CPU 0.83s WALL ( 273 calls) ffts : 0.28s CPU 0.14s WALL ( 72 calls) fftw : 76.10s CPU 50.76s WALL ( 121264 calls) interpolate : 0.57s CPU 0.31s WALL ( 72 calls) Parallel routines fft_scatter : 53.15s CPU 37.64s WALL ( 121609 calls) PWSCF : 2m23.58s CPU 2m 3.60s WALL This run was terminated on: 17:15:26 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=