Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:24 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 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 20 14 4 2294 1380 226 Max 21 15 5 2317 1415 245 Sum 733 511 163 82791 50203 8377 bravais-lattice index = 14 lattice parameter (alat) = 6.2814 a.u. unit-cell volume = 1121.6284 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 6.281449 celldm(2)= 1.000000 celldm(3)= 5.225632 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 5.225632 ) 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 0.191364 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6128159 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6128159 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6128159 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6128159 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6128159 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6128159 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6128159 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6128159 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6128159 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.6128159 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6128159 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.6128159 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0637881), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0637881), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0637881), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0637881), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0637881), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0637881), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0637881), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 82791 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 50203 G-vectors FFT dimensions: ( 27, 27, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 368, 94) NL pseudopotentials 0.76 Mb ( 184, 272) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2296) G-vector shells 0.01 Mb ( 1086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 368, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.78 Mb ( 272, 2, 94) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 77.99503, renormalised to 78.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.9 secs total energy = -645.64285217 Ry Harris-Foulkes estimate = -646.37838056 Ry estimated scf accuracy < 0.89710400 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 4.8 total cpu time spent up to now is 15.0 secs total energy = -643.81423089 Ry Harris-Foulkes estimate = -648.44948359 Ry estimated scf accuracy < 23.32163114 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 6.4 total cpu time spent up to now is 21.9 secs total energy = -646.17816299 Ry Harris-Foulkes estimate = -646.27578674 Ry estimated scf accuracy < 0.51708955 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.4 secs total energy = -646.20551127 Ry Harris-Foulkes estimate = -646.22415875 Ry estimated scf accuracy < 0.09024647 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 3.4 total cpu time spent up to now is 29.2 secs total energy = -646.20795994 Ry Harris-Foulkes estimate = -646.21123118 Ry estimated scf accuracy < 0.01101833 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 4.9 total cpu time spent up to now is 34.2 secs total energy = -646.20964305 Ry Harris-Foulkes estimate = -646.20968029 Ry estimated scf accuracy < 0.00014682 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.9 total cpu time spent up to now is 38.3 secs total energy = -646.20967117 Ry Harris-Foulkes estimate = -646.20967336 Ry estimated scf accuracy < 0.00000631 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-09, avg # of iterations = 3.2 total cpu time spent up to now is 43.0 secs total energy = -646.20967315 Ry Harris-Foulkes estimate = -646.20967329 Ry estimated scf accuracy < 0.00000100 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 1.5 total cpu time spent up to now is 46.3 secs total energy = -646.20967319 Ry Harris-Foulkes estimate = -646.20967321 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 2.4 total cpu time spent up to now is 49.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6193 PWs) bands (ev): -44.2596 -44.2596 -44.2595 -44.2595 -21.7531 -21.7531 -21.7530 -21.7530 -19.7127 -19.7127 -19.7127 -19.7127 -19.5663 -19.5663 -19.5663 -19.5663 -11.5148 -11.5148 -11.5147 -11.5147 -11.5091 -11.5091 -11.5091 -11.5091 -10.5003 -10.5003 -10.5002 -10.5002 -10.4887 -10.4887 -10.4887 -10.4887 -10.4332 -10.4332 -10.4332 -10.4332 -3.6976 -3.6976 -3.6553 -3.6553 -2.6475 -2.6475 -2.5385 -2.5385 1.0866 1.0866 1.4746 1.4746 4.0862 4.0862 5.4395 5.4395 6.5083 6.5083 7.9302 7.9302 7.9353 7.9353 7.9419 7.9419 7.9456 7.9456 8.8466 8.8466 8.8583 8.8583 8.9169 8.9169 8.9266 8.9266 8.9276 8.9276 9.5040 9.5040 11.2707 11.2707 13.1175 13.1175 13.1473 13.1473 13.1583 13.1583 13.1683 13.1683 13.1952 13.1952 13.2320 13.2320 13.2717 13.2717 13.2811 13.2812 13.3457 13.3457 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 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 0.0638 ( 6210 PWs) bands (ev): -44.2597 -44.2597 -44.2596 -44.2596 -21.7531 -21.7531 -21.7530 -21.7530 -19.7127 -19.7127 -19.7127 -19.7127 -19.5663 -19.5663 -19.5663 -19.5663 -11.5147 -11.5147 -11.5147 -11.5147 -11.5091 -11.5091 -11.5091 -11.5091 -10.5003 -10.5003 -10.5002 -10.5002 -10.4887 -10.4887 -10.4887 -10.4887 -10.4332 -10.4332 -10.4332 -10.4332 -3.6876 -3.6876 -3.6665 -3.6665 -2.6201 -2.6201 -2.5657 -2.5657 1.1729 1.1729 1.3648 1.3648 4.3389 4.3389 4.9447 4.9447 7.1220 7.1220 7.9315 7.9315 7.9340 7.9340 7.9401 7.9401 7.9437 7.9437 8.1225 8.1225 8.8498 8.8498 8.8555 8.8555 8.9196 8.9196 8.9249 8.9249 10.2391 10.2391 10.9759 10.9759 13.1238 13.1238 13.1403 13.1403 13.1559 13.1559 13.1775 13.1775 13.2016 13.2016 13.2484 13.2484 13.2499 13.2499 13.2722 13.2722 13.3506 13.3506 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 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 0.1925-0.0000 ( 6256 PWs) bands (ev): -44.2505 -44.2505 -44.2504 -44.2504 -21.7803 -21.7803 -21.7803 -21.7803 -19.7285 -19.7285 -19.7285 -19.7285 -19.6263 -19.6263 -19.6263 -19.6263 -11.5125 -11.5125 -11.5125 -11.5125 -11.4972 -11.4972 -11.4972 -11.4972 -10.4959 -10.4959 -10.4958 -10.4958 -10.4706 -10.4706 -10.4706 -10.4706 -10.4369 -10.4369 -10.4369 -10.4369 -3.3633 -3.3633 -3.3254 -3.3254 -2.4967 -2.4967 -2.4131 -2.4131 1.5705 1.5705 1.8976 1.8976 4.4608 4.4608 5.8134 5.8134 6.4163 6.4163 7.0705 7.0705 7.0911 7.0911 7.7707 7.7707 8.2165 8.2165 8.2250 8.2250 8.3099 8.3099 8.3762 8.3762 8.3949 8.3949 9.1199 9.1199 9.8146 9.8146 10.6738 10.6738 11.7680 11.7680 12.5390 12.5390 12.9872 12.9872 13.0580 13.0580 13.0756 13.0756 13.2228 13.2228 13.7183 13.7183 13.8016 13.8016 14.1883 14.1883 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 0.7825 0.7825 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 0.1925 0.0638 ( 6281 PWs) bands (ev): -44.2506 -44.2506 -44.2506 -44.2506 -21.7803 -21.7803 -21.7803 -21.7803 -19.7285 -19.7285 -19.7285 -19.7285 -19.6263 -19.6263 -19.6263 -19.6263 -11.5125 -11.5125 -11.5125 -11.5125 -11.4972 -11.4972 -11.4972 -11.4972 -10.4959 -10.4959 -10.4958 -10.4958 -10.4706 -10.4706 -10.4706 -10.4706 -10.4369 -10.4369 -10.4369 -10.4369 -3.3544 -3.3544 -3.3354 -3.3354 -2.4755 -2.4755 -2.4337 -2.4337 1.6435 1.6435 1.8055 1.8055 4.6946 4.6946 5.2724 5.2724 6.9478 6.9478 7.0655 7.0655 7.1422 7.1422 7.6132 7.6132 8.2187 8.2187 8.2230 8.2230 8.3559 8.3559 8.3781 8.3781 8.4047 8.4047 8.6834 8.6834 10.2340 10.2340 10.5817 10.5817 11.9032 11.9032 12.2757 12.2757 13.0083 13.0083 13.0477 13.0477 13.1379 13.1379 13.2031 13.2031 13.7411 13.7411 13.7826 13.7826 14.2349 14.2349 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 0.9997 0.9997 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 0.3849-0.0000 ( 6304 PWs) bands (ev): -44.2319 -44.2319 -44.2316 -44.2316 -21.8401 -21.8401 -21.8401 -21.8401 -19.8203 -19.8203 -19.8202 -19.8202 -19.6743 -19.6743 -19.6743 -19.6743 -11.5116 -11.5116 -11.5116 -11.5116 -11.4759 -11.4759 -11.4759 -11.4759 -10.4936 -10.4936 -10.4936 -10.4936 -10.4636 -10.4636 -10.4636 -10.4636 -10.4025 -10.4025 -10.4025 -10.4025 -2.6070 -2.6070 -2.5848 -2.5848 -2.1708 -2.1708 -2.1360 -2.1360 2.9062 2.9062 3.1487 3.1487 4.9838 4.9838 5.5501 5.5501 5.8779 5.8779 5.9941 5.9941 6.4858 6.4858 6.6973 6.6973 7.3852 7.3852 7.6363 7.6363 7.6492 7.6492 8.5543 8.5543 8.7078 8.7078 8.7392 8.7392 9.5152 9.5152 9.9371 9.9371 10.6903 10.6903 10.7226 10.7226 12.0694 12.0694 13.0138 13.0138 13.0611 13.0611 13.1492 13.1492 13.4563 13.4563 14.0043 14.0043 14.1490 14.1490 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 0.5171 0.5171 0.0908 0.0908 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 0.3849 0.0638 ( 6308 PWs) bands (ev): -44.2319 -44.2319 -44.2317 -44.2317 -21.8401 -21.8401 -21.8401 -21.8401 -19.8203 -19.8203 -19.8202 -19.8202 -19.6743 -19.6743 -19.6743 -19.6743 -11.5116 -11.5116 -11.5116 -11.5116 -11.4759 -11.4759 -11.4759 -11.4759 -10.4936 -10.4936 -10.4936 -10.4936 -10.4636 -10.4636 -10.4636 -10.4636 -10.4025 -10.4025 -10.4025 -10.4025 -2.6017 -2.6017 -2.5907 -2.5907 -2.1618 -2.1618 -2.1444 -2.1444 2.9592 2.9592 3.0791 3.0791 5.1360 5.1360 5.4275 5.4275 5.8811 5.8811 5.9284 5.9284 6.5105 6.5105 6.5960 6.5960 7.6373 7.6373 7.6454 7.6454 7.7262 7.7262 8.2701 8.2701 8.7144 8.7144 8.7282 8.7282 9.6549 9.6549 9.8525 9.8525 10.6965 10.6965 10.7147 10.7147 12.2635 12.2635 12.6948 12.6948 13.0808 13.0808 13.1233 13.1233 13.6726 13.6726 13.9032 13.9032 14.2401 14.2401 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 0.4036 0.4036 0.1515 0.1515 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 ( 6310 PWs) bands (ev): -44.2224 -44.2224 -44.2222 -44.2222 -21.8727 -21.8727 -21.8726 -21.8726 -19.8809 -19.8809 -19.8808 -19.8808 -19.6780 -19.6780 -19.6780 -19.6780 -11.5121 -11.5121 -11.5121 -11.5121 -11.4673 -11.4673 -11.4672 -11.4672 -10.4978 -10.4978 -10.4978 -10.4978 -10.4610 -10.4610 -10.4610 -10.4610 -10.3759 -10.3759 -10.3759 -10.3759 -2.1609 -2.1609 -2.1525 -2.1525 -1.9922 -1.9922 -1.9807 -1.9807 4.0926 4.0926 4.4722 4.4722 4.6792 4.6792 4.9793 4.9793 5.4364 5.4364 5.6631 5.6631 5.8818 5.8818 7.0039 7.0039 7.3390 7.3390 7.3407 7.3407 7.3551 7.3551 7.5943 7.5943 7.9734 7.9734 8.8853 8.8853 8.9168 8.9168 9.1746 9.1746 9.7867 9.7867 10.2732 10.2732 13.4369 13.4369 13.4833 13.4833 13.6627 13.6627 13.6849 13.6849 13.8148 13.8148 13.9656 13.9656 14.0554 14.0554 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 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 0.0638 ( 6306 PWs) bands (ev): -44.2224 -44.2224 -44.2222 -44.2222 -21.8727 -21.8727 -21.8726 -21.8726 -19.8809 -19.8809 -19.8808 -19.8808 -19.6780 -19.6780 -19.6780 -19.6780 -11.5121 -11.5121 -11.5121 -11.5121 -11.4673 -11.4673 -11.4673 -11.4673 -10.4978 -10.4978 -10.4978 -10.4978 -10.4610 -10.4610 -10.4610 -10.4610 -10.3759 -10.3759 -10.3759 -10.3759 -2.1589 -2.1589 -2.1547 -2.1547 -1.9892 -1.9892 -1.9834 -1.9834 4.1546 4.1546 4.3205 4.3205 4.8048 4.8048 4.9301 4.9301 5.4810 5.4810 5.5787 5.5787 6.1042 6.1042 6.5714 6.5714 7.3436 7.3436 7.3509 7.3509 7.5570 7.5570 7.5988 7.5988 8.2370 8.2370 8.8010 8.8010 8.8951 8.8951 8.9211 8.9211 9.9926 9.9926 10.2022 10.2022 13.4446 13.4446 13.4660 13.4660 13.5626 13.5626 13.6254 13.6254 13.8668 13.8668 13.9872 13.9872 14.1459 14.1459 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 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 = 0.1667 0.2887-0.0000 ( 6285 PWs) bands (ev): -44.2365 -44.2365 -44.2363 -44.2363 -21.8290 -21.8290 -21.8183 -21.8183 -19.7843 -19.7843 -19.7767 -19.7767 -19.6858 -19.6858 -19.6783 -19.6783 -11.5089 -11.5089 -11.5089 -11.5089 -11.4820 -11.4820 -11.4820 -11.4820 -10.4907 -10.4907 -10.4907 -10.4907 -10.4612 -10.4612 -10.4612 -10.4612 -10.4212 -10.4212 -10.4212 -10.4212 -2.8139 -2.8139 -2.7823 -2.7823 -2.2544 -2.2544 -2.2070 -2.2070 2.4911 2.4911 2.7441 2.7441 4.9792 4.9792 5.9741 5.9741 6.2301 6.2301 6.3303 6.3303 6.6117 6.6117 6.8409 6.8409 6.9695 6.9695 7.5583 7.5583 8.2252 8.2252 8.2898 8.2898 8.3101 8.3101 8.9277 8.9277 9.9891 9.9891 10.0320 10.0320 11.3828 11.3828 12.2753 12.2753 12.3404 12.3404 12.6480 12.6480 12.8653 12.8653 12.9870 12.9870 13.3756 13.3756 13.4721 13.4721 13.6778 13.6778 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 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 = 0.1667 0.2887 0.0638 ( 6301 PWs) bands (ev): -44.2366 -44.2366 -44.2365 -44.2365 -21.8290 -21.8290 -21.8183 -21.8183 -19.7843 -19.7843 -19.7767 -19.7767 -19.6858 -19.6858 -19.6783 -19.6783 -11.5089 -11.5089 -11.5089 -11.5089 -11.4820 -11.4820 -11.4820 -11.4820 -10.4907 -10.4907 -10.4907 -10.4907 -10.4612 -10.4612 -10.4612 -10.4612 -10.4212 -10.4212 -10.4212 -10.4212 -2.8089 -2.8089 -2.7882 -2.7882 -2.2422 -2.2422 -2.2185 -2.2185 2.5472 2.5472 2.6727 2.6727 5.1741 5.1741 5.6412 5.6412 6.2210 6.2210 6.2288 6.2288 6.8257 6.8257 6.8558 6.8558 7.1519 7.1519 7.4676 7.4676 8.2355 8.2355 8.2955 8.2955 8.3893 8.3893 8.6969 8.6969 10.0021 10.0021 10.0466 10.0466 11.6466 11.6466 12.1529 12.1529 12.3370 12.3370 12.3736 12.3736 12.9328 12.9328 13.0721 13.0721 13.3374 13.3374 13.5645 13.5645 13.7599 13.7599 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 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 = 0.1667 0.4811-0.0000 ( 6328 PWs) bands (ev): -44.2225 -44.2225 -44.2224 -44.2224 -21.8803 -21.8803 -21.8583 -21.8583 -19.8751 -19.8751 -19.8424 -19.8424 -19.7071 -19.7071 -19.7049 -19.7049 -11.5063 -11.5063 -11.5063 -11.5063 -11.4679 -11.4679 -11.4679 -11.4679 -10.4840 -10.4840 -10.4840 -10.4840 -10.4621 -10.4621 -10.4621 -10.4621 -10.3952 -10.3952 -10.3952 -10.3952 -2.1876 -2.1876 -2.1503 -2.1503 -1.9844 -1.9844 -1.9704 -1.9704 3.9514 3.9514 4.2467 4.2467 5.1507 5.1507 5.3663 5.3663 5.6216 5.6216 5.7477 5.7477 5.7966 5.7966 6.7455 6.7455 7.0850 7.0850 7.3860 7.3860 7.6068 7.6068 7.7968 7.7968 7.8488 7.8488 8.3540 8.3540 8.9594 8.9594 9.7096 9.7096 10.3078 10.3078 10.4220 10.4220 12.0075 12.0075 12.1921 12.1921 12.4627 12.4627 13.2970 13.2970 13.4993 13.4993 13.7446 13.7446 13.9169 13.9169 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 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 = 0.1667 0.4811 0.0638 ( 6310 PWs) bands (ev): -44.2223 -44.2223 -44.2223 -44.2223 -21.8803 -21.8803 -21.8583 -21.8583 -19.8751 -19.8751 -19.8424 -19.8424 -19.7071 -19.7071 -19.7049 -19.7049 -11.5063 -11.5063 -11.5063 -11.5063 -11.4679 -11.4679 -11.4679 -11.4679 -10.4840 -10.4840 -10.4840 -10.4840 -10.4621 -10.4621 -10.4621 -10.4621 -10.3952 -10.3952 -10.3952 -10.3952 -2.1872 -2.1872 -2.1510 -2.1510 -1.9808 -1.9808 -1.9737 -1.9737 4.0094 4.0094 4.1522 4.1522 5.2441 5.2441 5.3452 5.3452 5.6231 5.6231 5.6661 5.6661 5.9876 5.9876 6.3737 6.3737 7.3009 7.3009 7.3911 7.3911 7.6958 7.6958 7.7998 7.7998 7.8984 7.8984 8.1757 8.1757 9.1425 9.1425 9.4972 9.4972 10.3486 10.3486 10.4243 10.4243 12.0585 12.0585 12.1617 12.1617 12.6171 12.6171 12.9941 12.9941 13.6527 13.6527 13.7230 13.7230 13.9822 13.9822 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 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 0.5774-0.0000 ( 6303 PWs) bands (ev): -44.2175 -44.2175 -44.2175 -44.2175 -21.8985 -21.8985 -21.8652 -21.8652 -19.8961 -19.8961 -19.8296 -19.8296 -19.7502 -19.7502 -19.7297 -19.7297 -11.5016 -11.5016 -11.5016 -11.5016 -11.4632 -11.4632 -11.4632 -11.4632 -10.4628 -10.4628 -10.4628 -10.4628 -10.4609 -10.4609 -10.4609 -10.4609 -10.4122 -10.4122 -10.4122 -10.4122 -1.9735 -1.9735 -1.9173 -1.9173 -1.8787 -1.8787 -1.8730 -1.8730 4.6742 4.6742 5.0812 5.0812 5.2650 5.2650 5.2866 5.2866 5.8509 5.8509 5.8564 5.8564 5.8927 5.8927 6.3388 6.3388 6.3784 6.3784 7.0217 7.0217 7.1817 7.1817 7.2482 7.2482 8.0682 8.0682 9.1117 9.1117 9.1938 9.1938 9.2992 9.2992 9.3835 9.3835 9.4721 9.4721 10.9302 10.9302 11.0470 11.0470 12.6421 12.6421 12.6458 12.6458 13.1023 13.1023 13.7880 13.7880 13.7986 13.7986 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 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 0.5774 0.0638 ( 6318 PWs) bands (ev): -44.2176 -44.2176 -44.2176 -44.2176 -21.8986 -21.8986 -21.8652 -21.8652 -19.8961 -19.8961 -19.8296 -19.8296 -19.7502 -19.7502 -19.7297 -19.7297 -11.5016 -11.5016 -11.5016 -11.5016 -11.4632 -11.4632 -11.4632 -11.4632 -10.4628 -10.4628 -10.4628 -10.4628 -10.4609 -10.4609 -10.4609 -10.4609 -10.4122 -10.4122 -10.4122 -10.4122 -1.9735 -1.9735 -1.9174 -1.9174 -1.8773 -1.8773 -1.8742 -1.8742 4.7441 4.7441 4.9321 4.9321 5.2643 5.2643 5.2859 5.2859 5.8563 5.8563 5.8976 5.8976 6.1302 6.1302 6.3307 6.3307 6.3679 6.3679 6.6580 6.6580 7.1921 7.1921 7.2546 7.2546 8.4617 8.4617 9.0224 9.0224 9.0713 9.0713 9.2466 9.2466 9.3415 9.3415 9.5105 9.5105 10.9345 10.9345 11.0527 11.0527 12.6416 12.6416 12.6456 12.6456 13.3562 13.3562 13.7602 13.7602 13.7722 13.7724 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 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 10.6912 ev ! total energy = -646.20967320 Ry Harris-Foulkes estimate = -646.20967321 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.16305846 Ry hartree contribution = 144.14128530 Ry xc contribution = -153.89268580 Ry ewald contribution = -432.29480022 Ry smearing contrib. (-TS) = -0.00041402 Ry convergence has been achieved in 10 iterations Writing output data file NbSnS2.save init_run : 1.69s CPU 1.79s WALL ( 1 calls) electrons : 44.62s CPU 45.92s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.90s CPU 37.28s WALL ( 10 calls) sum_band : 6.18s CPU 6.24s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.54s CPU 1.58s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.14s WALL ( 294 calls) cegterg : 34.85s CPU 35.21s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.29s WALL ( 140 calls) addusdens : 0.94s CPU 0.94s WALL ( 10 calls) Called by *egterg: h_psi : 19.71s CPU 20.01s WALL ( 638 calls) s_psi : 3.19s CPU 3.10s WALL ( 638 calls) g_psi : 0.02s CPU 0.05s WALL ( 484 calls) cdiaghg : 8.96s CPU 9.11s WALL ( 624 calls) cegterg:over : 1.48s CPU 1.46s WALL ( 484 calls) cegterg:upda : 1.30s CPU 1.24s WALL ( 484 calls) cegterg:last : 0.38s CPU 0.44s WALL ( 140 calls) cdiaghg:chol : 0.52s CPU 0.55s WALL ( 624 calls) cdiaghg:inve : 0.39s CPU 0.39s WALL ( 624 calls) cdiaghg:para : 0.68s CPU 0.70s WALL ( 1248 calls) Called by h_psi: h_psi:vloc : 15.05s CPU 15.27s WALL ( 638 calls) h_psi:vnl : 4.61s CPU 4.67s WALL ( 638 calls) add_vuspsi : 2.39s CPU 2.52s WALL ( 638 calls) General routines calbec : 3.00s CPU 2.96s WALL ( 778 calls) fft : 0.11s CPU 0.11s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 16.77s CPU 17.05s WALL ( 165920 calls) interpolate : 0.06s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 5.49s CPU 5.57s WALL ( 166329 calls) PWSCF : 50.42s CPU 52.92s WALL This run was terminated on: 20:55:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=