Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:41 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 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 4 838 506 84 Max 21 15 5 843 516 91 Sum 721 511 163 30231 18455 3119 bravais-lattice index = 14 lattice parameter (alat) = 6.2361 a.u. unit-cell volume = 409.8650 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 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)= 6.236096 celldm(2)= 1.000000 celldm(3)= 1.951515 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.951515 ) 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 0.512422 ) 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1281056), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2562112), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1281056), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2562112), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1281056), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2562112), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1281056), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2562112), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1281056), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2562112), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1281056), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2562112), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1281056), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2562112), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1281056), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2562112), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1281056), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2562112), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1281056), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2562112), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1281056), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2562112), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1281056), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2562112), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0370370 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0370370 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0370370 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0740741 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0740741 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0740741 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 Dense grid: 30231 G-vectors FFT dimensions: ( 36, 36, 64) Smooth grid: 18455 G-vectors FFT dimensions: ( 27, 27, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 148, 46) NL pseudopotentials 0.15 Mb ( 74, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 842) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 148, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 37.99728, renormalised to 38.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 4.5 total cpu time spent up to now is 8.3 secs total energy = -278.23920446 Ry Harris-Foulkes estimate = -278.26041450 Ry estimated scf accuracy < 0.04231836 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.2 secs total energy = -278.24223479 Ry Harris-Foulkes estimate = -278.25962367 Ry estimated scf accuracy < 0.03307513 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 3.1 total cpu time spent up to now is 13.8 secs total energy = -278.25096129 Ry Harris-Foulkes estimate = -278.25168463 Ry estimated scf accuracy < 0.00213769 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 3.6 total cpu time spent up to now is 16.5 secs total energy = -278.25131721 Ry Harris-Foulkes estimate = -278.25132471 Ry estimated scf accuracy < 0.00003775 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-08, avg # of iterations = 4.6 total cpu time spent up to now is 19.6 secs total energy = -278.25133485 Ry Harris-Foulkes estimate = -278.25133509 Ry estimated scf accuracy < 0.00000177 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 2.3 total cpu time spent up to now is 21.9 secs total energy = -278.25133510 Ry Harris-Foulkes estimate = -278.25133512 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 4.1 total cpu time spent up to now is 25.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2283 PWs) bands (ev): -38.3254 -38.3254 -38.2925 -38.2925 -15.9314 -15.9314 -15.7867 -15.7867 -13.9923 -13.9923 -13.7248 -13.7248 -13.6182 -13.6182 -13.5747 -13.5747 0.7798 0.7798 2.4193 2.4193 8.6281 8.6281 11.9043 11.9043 11.9268 11.9268 13.2542 13.2542 13.2800 13.2800 14.6544 14.6544 14.7445 14.7445 15.6595 15.6595 15.7689 15.7689 16.0712 16.0712 16.0733 16.0733 18.3548 18.3548 18.4220 18.4220 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1281 ( 2271 PWs) bands (ev): -38.3202 -38.3202 -38.2973 -38.2973 -15.9077 -15.9077 -15.8053 -15.8053 -13.9582 -13.9582 -13.7692 -13.7692 -13.6119 -13.6119 -13.5811 -13.5811 0.9824 0.9824 2.1246 2.1246 9.1361 9.1361 11.8708 11.8708 12.1215 12.1215 12.1453 12.1453 13.7455 13.7455 13.7855 13.7855 14.5349 14.5349 16.2576 16.2576 16.2651 16.2651 16.6725 16.6725 16.7333 16.7333 17.7093 17.7093 18.1631 18.1631 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2562 ( 2306 PWs) bands (ev): -38.3093 -38.3093 -38.3093 -38.3093 -15.8539 -15.8539 -15.8539 -15.8539 -13.8689 -13.8689 -13.8689 -13.8689 -13.5966 -13.5966 -13.5966 -13.5966 1.5110 1.5110 1.5110 1.5110 10.3739 10.3739 10.3739 10.3739 12.7564 12.7564 12.7564 12.7564 12.7840 12.7840 12.7840 12.7840 15.9765 15.9765 15.9765 15.9765 16.7451 16.7451 16.7451 16.7451 16.7665 16.7665 16.7665 16.7665 19.1758 19.1759 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 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2276 PWs) bands (ev): -38.3200 -38.3200 -38.2878 -38.2878 -15.9386 -15.9386 -15.8025 -15.8025 -13.9983 -13.9983 -13.7351 -13.7351 -13.6521 -13.6521 -13.6065 -13.6065 0.9687 0.9687 2.3968 2.3968 8.8942 8.8942 11.7115 11.7115 11.9253 11.9253 12.6353 12.6353 13.0538 13.0538 13.9138 13.9138 14.1386 14.1386 15.9533 15.9533 16.1973 16.1973 16.4256 16.4256 16.8340 16.8340 18.2903 18.2903 18.4731 18.4731 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1281 ( 2284 PWs) bands (ev): -38.3153 -38.3153 -38.2928 -38.2928 -15.9161 -15.9161 -15.8199 -15.8199 -13.9645 -13.9645 -13.7782 -13.7782 -13.6459 -13.6459 -13.6134 -13.6134 1.1518 1.1518 2.1515 2.1515 9.3099 9.3099 11.6616 11.6616 11.9107 11.9107 12.1341 12.1341 12.9027 12.9027 13.5764 13.5764 14.7942 14.7942 16.1091 16.1091 16.2197 16.2197 16.7405 16.7405 17.1714 17.1714 17.8934 17.8934 18.2917 18.2917 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 0.4631 0.4631 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2562 ( 2294 PWs) bands (ev): -38.3042 -38.3042 -38.3042 -38.3042 -15.8655 -15.8655 -15.8655 -15.8655 -13.8762 -13.8762 -13.8762 -13.8762 -13.6298 -13.6298 -13.6298 -13.6298 1.6224 1.6224 1.6224 1.6224 10.3509 10.3509 10.3509 10.3509 12.4079 12.4079 12.4079 12.4079 12.7290 12.7290 12.7290 12.7290 16.0171 16.0171 16.0171 16.0171 16.6858 16.6858 16.6858 16.6858 16.7621 16.7621 16.7621 16.7621 19.0727 19.0727 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 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2294 PWs) bands (ev): -38.3071 -38.3071 -38.2765 -38.2765 -15.9590 -15.9590 -15.8446 -15.8446 -14.0158 -14.0158 -13.7949 -13.7949 -13.6994 -13.6994 -13.6801 -13.6801 1.4705 1.4705 2.3581 2.3581 9.5780 9.5780 11.2697 11.2697 11.4502 11.4502 11.7320 11.7320 11.8322 11.8322 13.6044 13.6044 13.9076 13.9076 16.2408 16.2408 16.6341 16.6341 16.9196 16.9196 17.9183 17.9183 18.1483 18.1483 19.0090 19.0090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1281 ( 2299 PWs) bands (ev): -38.3027 -38.3027 -38.2810 -38.2810 -15.9399 -15.9399 -15.8590 -15.8590 -13.9836 -13.9836 -13.8203 -13.8203 -13.7081 -13.7081 -13.6874 -13.6874 1.5984 1.5984 2.2255 2.2255 9.7067 9.7067 10.8218 10.8218 11.5342 11.5342 11.9759 11.9759 12.0309 12.0309 13.2536 13.2536 14.3441 14.3441 15.8943 15.8943 16.6847 16.6847 17.1144 17.1144 17.5848 17.5848 18.1902 18.1902 18.8546 18.8546 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 0.9826 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2562 ( 2306 PWs) bands (ev): -38.2920 -38.2920 -38.2920 -38.2920 -15.8971 -15.8971 -15.8971 -15.8971 -13.9015 -13.9015 -13.9015 -13.9015 -13.7027 -13.7027 -13.7027 -13.7027 1.9096 1.9096 1.9096 1.9096 10.1357 10.1357 10.1357 10.1357 11.9038 11.9038 11.9038 11.9038 12.5733 12.5733 12.5733 12.5733 15.1924 15.1924 15.1924 15.1924 17.0365 17.0365 17.0365 17.0365 17.3748 17.3748 17.3748 17.3748 19.4512 19.4512 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2312 PWs) bands (ev): -38.2926 -38.2926 -38.2631 -38.2631 -15.9864 -15.9864 -15.8960 -15.8960 -14.0422 -14.0422 -13.8935 -13.8935 -13.7500 -13.7500 -13.7138 -13.7138 1.9662 1.9662 2.5022 2.5022 9.7490 9.7490 10.1212 10.1212 10.9608 10.9608 11.4562 11.4562 11.5628 11.5628 13.4891 13.4891 13.7995 13.7995 15.7042 15.7042 17.1860 17.1860 17.9020 17.9020 18.4610 18.4610 18.6990 18.6990 19.4548 19.4548 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 0.2273 0.2273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1281 ( 2311 PWs) bands (ev): -38.2885 -38.2885 -38.2673 -38.2673 -15.9708 -15.9708 -15.9070 -15.9070 -14.0140 -14.0140 -13.9024 -13.9024 -13.7553 -13.7553 -13.7360 -13.7360 2.0512 2.0512 2.4316 2.4316 9.6331 9.6331 10.0479 10.0479 11.0916 11.0916 11.6034 11.6034 11.7733 11.7733 13.0897 13.0897 14.0524 14.0524 15.3880 15.3880 17.4058 17.4058 17.9501 17.9501 18.2444 18.2444 18.6724 18.6724 19.2157 19.2157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2562 ( 2298 PWs) bands (ev): -38.2777 -38.2777 -38.2777 -38.2777 -15.9367 -15.9367 -15.9367 -15.9367 -13.9486 -13.9486 -13.9486 -13.9486 -13.7594 -13.7594 -13.7594 -13.7594 2.2484 2.2484 2.2484 2.2484 9.7291 9.7291 9.7291 9.7291 11.5018 11.5018 11.5018 11.5018 12.3491 12.3491 12.3491 12.3491 14.7091 14.7091 14.7091 14.7091 17.8194 17.8194 17.8194 17.8194 18.0156 18.0156 18.0156 18.0156 20.3184 20.3188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2314 PWs) bands (ev): -38.2834 -38.2834 -38.2539 -38.2539 -16.0066 -16.0066 -15.9315 -15.9315 -14.0648 -14.0648 -13.9581 -13.9581 -13.7858 -13.7858 -13.7184 -13.7184 2.0444 2.0444 2.9618 2.9618 8.6714 8.6714 10.0322 10.0322 10.8189 10.8189 11.3493 11.3493 11.9975 11.9975 13.5065 13.5065 13.5189 13.5189 15.1676 15.1676 17.2279 17.2279 19.0970 19.0970 19.2557 19.2557 19.3300 19.3300 19.8164 19.8164 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 0.0133 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1281 ( 2314 PWs) bands (ev): -38.2789 -38.2789 -38.2584 -38.2584 -15.9934 -15.9934 -15.9404 -15.9404 -14.0407 -14.0407 -13.9621 -13.9621 -13.7883 -13.7883 -13.7437 -13.7437 2.1678 2.1678 2.8147 2.8147 8.8798 8.8798 10.0103 10.0103 10.7262 10.7262 11.5701 11.5701 11.7482 11.7482 13.0289 13.0289 13.8705 13.8705 15.1406 15.1406 17.8830 17.8830 18.9027 18.9027 19.1518 19.1518 19.2480 19.2480 19.2655 19.2655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2562 ( 2296 PWs) bands (ev): -38.2684 -38.2684 -38.2684 -38.2684 -15.9647 -15.9647 -15.9647 -15.9647 -13.9903 -13.9903 -13.9903 -13.9903 -13.7810 -13.7810 -13.7810 -13.7810 2.4795 2.4795 2.4795 2.4795 9.4440 9.4440 9.4440 9.4440 11.1699 11.1699 11.1699 11.1699 12.1924 12.1924 12.1924 12.1924 14.6445 14.6445 14.6445 14.6445 18.7209 18.7209 18.7209 18.7209 18.8976 18.8976 18.8976 18.8976 19.8725 19.8725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2273 PWs) bands (ev): -38.3109 -38.3109 -38.2796 -38.2796 -15.9524 -15.9524 -15.8315 -15.8315 -14.0095 -14.0095 -13.7688 -13.7688 -13.6940 -13.6940 -13.6597 -13.6597 1.3181 1.3181 2.3626 2.3626 9.3805 9.3805 11.4456 11.4456 11.5847 11.5847 11.9302 11.9302 12.4083 12.4083 13.1874 13.1874 14.0827 14.0827 16.3219 16.3219 16.4716 16.4716 17.0414 17.0414 17.4126 17.4126 18.0203 18.0203 19.0627 19.0627 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1281 ( 2293 PWs) bands (ev): -38.3065 -38.3065 -38.2846 -38.2846 -15.9323 -15.9323 -15.8468 -15.8468 -13.9765 -13.9765 -13.8019 -13.8019 -13.6959 -13.6959 -13.6671 -13.6671 1.4629 1.4629 2.1992 2.1992 9.6112 9.6112 11.1419 11.1419 11.6341 11.6341 11.8294 11.8294 12.5417 12.5417 13.0116 13.0116 14.7626 14.7626 15.9999 15.9999 16.1473 16.1473 17.1043 17.1043 17.5830 17.5830 18.1394 18.1394 18.6751 18.6751 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.2562 ( 2304 PWs) bands (ev): -38.2957 -38.2957 -38.2957 -38.2957 -15.8875 -15.8875 -15.8867 -15.8867 -13.8915 -13.8915 -13.8914 -13.8914 -13.6846 -13.6846 -13.6833 -13.6833 1.8199 1.8199 1.8241 1.8241 10.2458 10.2458 10.2550 10.2550 11.9248 11.9248 11.9565 11.9565 12.6232 12.6232 12.6659 12.6659 15.8448 15.8448 15.8723 15.8723 16.0966 16.0966 16.1017 16.1017 17.6248 17.6248 17.6644 17.6644 19.0928 19.0929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2309 PWs) bands (ev): -38.2976 -38.2976 -38.2674 -38.2674 -15.9764 -15.9764 -15.8780 -15.8780 -14.0284 -14.0284 -13.8523 -13.8523 -13.7344 -13.7344 -13.7206 -13.7206 1.8812 1.8812 2.3557 2.3557 10.1192 10.1192 10.4002 10.4002 11.0137 11.0137 11.2853 11.2853 11.8652 11.8652 12.6719 12.6719 14.4791 14.4791 16.0548 16.0548 17.0914 17.0914 17.3080 17.3080 17.9148 17.9148 18.4997 18.4997 19.4822 19.4822 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1281 ( 2296 PWs) bands (ev): -38.2930 -38.2930 -38.2716 -38.2716 -15.9597 -15.9597 -15.8901 -15.8901 -13.9979 -13.9979 -13.8642 -13.8642 -13.7425 -13.7425 -13.7396 -13.7396 1.9598 1.9598 2.2961 2.2961 9.9824 9.9824 10.2539 10.2539 11.1469 11.1469 11.4101 11.4101 12.0864 12.0864 12.6218 12.6218 14.7466 14.7466 15.6999 15.6999 16.4274 16.4274 17.4611 17.4611 18.2473 18.2473 18.7925 18.7925 19.0790 19.0790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.2562 ( 2290 PWs) bands (ev): -38.2822 -38.2822 -38.2822 -38.2822 -15.9236 -15.9236 -15.9217 -15.9217 -13.9238 -13.9238 -13.9235 -13.9235 -13.7540 -13.7540 -13.7512 -13.7512 2.1317 2.1317 2.1432 2.1432 9.9831 9.9831 10.0009 10.0009 11.3916 11.3916 11.4180 11.4180 12.4068 12.4068 12.4598 12.4598 15.1861 15.1861 15.1990 15.1990 16.6391 16.6391 16.6520 16.6520 18.4375 18.4375 18.4685 18.4685 19.5184 19.5184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2308 PWs) bands (ev): -38.2855 -38.2855 -38.2560 -38.2560 -16.0003 -16.0003 -15.9210 -15.9210 -14.0490 -14.0490 -13.9323 -13.9323 -13.7907 -13.7907 -13.7321 -13.7321 2.1367 2.1367 2.7082 2.7082 9.1880 9.1880 10.2769 10.2769 10.5854 10.5854 11.5192 11.5192 11.6869 11.6869 12.3885 12.3885 14.6648 14.6648 15.5471 15.5471 17.1694 17.1694 17.8896 17.8896 18.7958 18.7958 19.4151 19.4151 19.7657 19.7657 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 0.4982 0.4982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1281 ( 2305 PWs) bands (ev): -38.2812 -38.2812 -38.2603 -38.2603 -15.9866 -15.9866 -15.9305 -15.9305 -14.0226 -14.0226 -13.9353 -13.9353 -13.7953 -13.7953 -13.7586 -13.7586 2.2226 2.2226 2.6282 2.6282 9.3018 9.3018 10.1522 10.1522 10.6670 10.6670 11.3862 11.3862 11.8446 11.8446 12.3125 12.3125 14.6881 14.6881 15.3802 15.3802 17.2081 17.2081 18.3824 18.3824 18.4910 18.4910 19.3715 19.3715 19.4210 19.4210 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 0.0547 0.0547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2562 ( 2304 PWs) bands (ev): -38.2707 -38.2707 -38.2707 -38.2707 -15.9579 -15.9579 -15.9549 -15.9549 -13.9667 -13.9667 -13.9650 -13.9650 -13.7956 -13.7956 -13.7925 -13.7925 2.4186 2.4186 2.4377 2.4377 9.6631 9.6631 9.6821 9.6821 11.0784 11.0784 11.0872 11.0872 12.0501 12.0501 12.1009 12.1009 14.9781 14.9781 14.9917 14.9917 17.6462 17.6462 17.6548 17.6548 19.0172 19.0173 19.0391 19.0391 19.7955 19.7978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2312 PWs) bands (ev): -38.2808 -38.2808 -38.2515 -38.2515 -16.0105 -16.0105 -15.9385 -15.9385 -14.0588 -14.0588 -13.9635 -13.9635 -13.8099 -13.8099 -13.7356 -13.7356 2.1426 2.1426 2.9951 2.9951 8.6729 8.6729 10.1613 10.1613 10.4251 10.4251 11.6954 11.6954 11.9087 11.9087 12.1977 12.1977 14.6724 14.6724 15.2626 15.2626 17.1901 17.1901 18.5968 18.5968 19.1962 19.1962 19.4695 19.4695 19.8240 19.8240 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 0.1789 0.1789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1281 ( 2306 PWs) bands (ev): -38.2765 -38.2765 -38.2557 -38.2557 -15.9979 -15.9979 -15.9469 -15.9469 -14.0347 -14.0347 -13.9644 -13.9644 -13.8131 -13.8131 -13.7633 -13.7633 2.2575 2.2575 2.8587 2.8587 8.9178 8.9178 10.1027 10.1027 10.4869 10.4869 11.5956 11.5956 11.7025 11.7025 12.1287 12.1287 14.6837 14.6837 15.2676 15.2676 17.7850 17.7850 18.5954 18.5954 19.0199 19.0199 19.3711 19.3711 19.5074 19.5074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.2562 ( 2304 PWs) bands (ev): -38.2661 -38.2661 -38.2661 -38.2661 -15.9720 -15.9720 -15.9686 -15.9686 -13.9874 -13.9874 -13.9849 -13.9849 -13.8069 -13.8069 -13.8039 -13.8039 2.5363 2.5363 2.5587 2.5587 9.5183 9.5183 9.5371 9.5371 10.9883 10.9883 10.9890 10.9890 11.8648 11.8648 11.9121 11.9121 14.9785 14.9785 14.9921 14.9921 18.5673 18.5673 18.5944 18.5944 19.0343 19.0343 19.0406 19.0406 19.6085 19.6085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2315 PWs) bands (ev): -38.2864 -38.2864 -38.2570 -38.2570 -15.9972 -15.9972 -15.9157 -15.9157 -14.0363 -14.0363 -13.9132 -13.9132 -13.8004 -13.8004 -13.7485 -13.7485 2.3615 2.3615 2.4131 2.4131 9.5860 9.5860 10.6008 10.6008 10.8135 10.8135 10.8662 10.8662 11.4044 11.4044 12.1104 12.1104 15.3305 15.3305 15.9655 15.9655 16.8482 16.8482 17.0666 17.0666 18.6281 18.6281 19.4882 19.4882 19.7720 19.7720 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1281 ( 2298 PWs) bands (ev): -38.2820 -38.2820 -38.2610 -38.2610 -15.9831 -15.9831 -15.9255 -15.9255 -14.0077 -14.0077 -13.9135 -13.9135 -13.8072 -13.8072 -13.7777 -13.7777 2.3777 2.3777 2.4195 2.4195 9.6871 9.6871 10.3375 10.3375 10.7754 10.7754 10.8394 10.8394 11.6521 11.6521 12.1790 12.1790 15.4042 15.4042 15.8459 15.8459 16.1238 16.1238 17.9738 17.9738 18.4320 18.4320 19.4706 19.4707 19.5654 19.5654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2562 ( 2298 PWs) bands (ev): -38.2715 -38.2715 -38.2715 -38.2715 -15.9543 -15.9543 -15.9501 -15.9501 -13.9453 -13.9453 -13.9433 -13.9433 -13.8151 -13.8151 -13.8103 -13.8103 2.3967 2.3967 2.4232 2.4232 9.9372 9.9372 9.9697 9.9697 10.7801 10.7801 10.7946 10.7946 12.0001 12.0001 12.0664 12.0664 15.4104 15.4104 15.4278 15.4278 16.9259 16.9259 16.9473 16.9473 19.0804 19.0804 19.1314 19.1314 19.6717 19.6717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2309 PWs) bands (ev): -38.2791 -38.2791 -38.2499 -38.2499 -16.0113 -16.0113 -15.9401 -15.9401 -14.0369 -14.0369 -13.9530 -13.9530 -13.8470 -13.8470 -13.7662 -13.7662 2.3881 2.3881 2.7938 2.7938 9.1664 9.1664 10.1344 10.1344 10.6002 10.6002 10.9398 10.9398 11.3558 11.3558 12.0867 12.0867 15.8133 15.8133 15.8659 15.8659 16.7974 16.7974 17.4069 17.4069 18.8174 18.8174 19.5222 19.5222 19.8982 19.8982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1281 ( 2304 PWs) bands (ev): -38.2747 -38.2747 -38.2542 -38.2542 -15.9989 -15.9989 -15.9485 -15.9485 -14.0095 -14.0095 -13.9473 -13.9473 -13.8539 -13.8539 -13.7997 -13.7997 2.4500 2.4500 2.7387 2.7387 9.3807 9.3807 10.0877 10.0877 10.6043 10.6043 10.9342 10.9342 11.2742 11.2742 11.8976 11.8976 15.6391 15.6391 15.7091 15.7091 17.0841 17.0841 18.0512 18.0512 18.8697 18.8697 19.0292 19.0292 19.6184 19.6184 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.2562 ( 2304 PWs) bands (ev): -38.2645 -38.2645 -38.2645 -38.2645 -15.9745 -15.9745 -15.9688 -15.9688 -13.9579 -13.9579 -13.9535 -13.9535 -13.8555 -13.8555 -13.8509 -13.8509 2.5790 2.5790 2.6165 2.6165 9.8231 9.8231 9.8469 9.8469 10.6877 10.6877 10.7021 10.7021 11.4723 11.4723 11.5413 11.5413 15.5396 15.5396 15.5623 15.5623 17.8910 17.8910 17.9077 17.9077 18.9703 18.9704 19.0058 19.0058 19.4981 19.4984 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 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 ( 2307 PWs) bands (ev): -38.2764 -38.2764 -38.2476 -38.2476 -16.0152 -16.0152 -15.9469 -15.9469 -14.0230 -14.0230 -13.9584 -13.9584 -13.8787 -13.8787 -13.7837 -13.7837 2.6339 2.6339 2.6762 2.6762 9.6608 9.6608 9.9439 9.9439 9.9768 9.9768 10.9688 10.9688 11.0337 11.0337 12.2048 12.2048 16.3134 16.3134 16.3646 16.3646 17.1095 17.1095 17.2177 17.2177 17.5365 17.5365 19.4166 19.4166 20.8795 20.8795 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 0.9879 0.9879 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1281 ( 2313 PWs) bands (ev): -38.2723 -38.2723 -38.2519 -38.2519 -16.0033 -16.0033 -15.9549 -15.9549 -13.9915 -13.9915 -13.9474 -13.9474 -13.8899 -13.8899 -13.8223 -13.8223 2.6397 2.6397 2.6835 2.6835 9.9198 9.9198 9.9459 9.9459 9.9852 9.9852 10.9613 10.9613 11.0357 11.0357 11.7594 11.7594 16.0139 16.0139 16.0431 16.0431 17.7251 17.7251 17.7499 17.7499 17.8438 17.8438 19.0404 19.0404 20.0313 20.0313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.2562 ( 2310 PWs) bands (ev): -38.2621 -38.2621 -38.2621 -38.2621 -15.9805 -15.9805 -15.9737 -15.9737 -13.9267 -13.9267 -13.9130 -13.9130 -13.9109 -13.9109 -13.9078 -13.9078 2.6456 2.6456 2.6908 2.6908 9.9064 9.9064 9.9148 9.9148 10.7834 10.7834 10.8262 10.8262 10.9649 10.9649 11.0385 11.0385 15.8251 15.8251 15.8534 15.8534 18.2980 18.2980 18.3034 18.3034 18.8681 18.8681 18.8704 18.8704 18.9120 18.9120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.1693 ev ! total energy = -278.25133512 Ry Harris-Foulkes estimate = -278.25133513 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.18970358 Ry hartree contribution = 37.38083426 Ry xc contribution = -47.86872153 Ry ewald contribution = -236.57355412 Ry smearing contrib. (-TS) = -0.00019016 Ry convergence has been achieved in 7 iterations Writing output data file NbS.save init_run : 0.98s CPU 1.06s WALL ( 1 calls) electrons : 21.69s CPU 22.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.86s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.16s CPU 18.55s WALL ( 8 calls) sum_band : 3.11s CPU 3.15s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.01s WALL ( 8 calls) newd : 0.44s CPU 0.44s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.04s WALL ( 612 calls) cegterg : 17.32s CPU 17.63s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.18s WALL ( 288 calls) addusdens : 0.18s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 9.64s CPU 9.92s WALL ( 1331 calls) s_psi : 0.80s CPU 0.87s WALL ( 1331 calls) g_psi : 0.01s CPU 0.02s WALL ( 1007 calls) cdiaghg : 6.17s CPU 6.21s WALL ( 1259 calls) cegterg:over : 0.51s CPU 0.47s WALL ( 1007 calls) cegterg:upda : 0.35s CPU 0.34s WALL ( 1007 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 288 calls) cdiaghg:chol : 0.31s CPU 0.34s WALL ( 1259 calls) cdiaghg:inve : 0.20s CPU 0.21s WALL ( 1259 calls) cdiaghg:para : 0.32s CPU 0.34s WALL ( 2518 calls) Called by h_psi: h_psi:vloc : 7.86s CPU 8.10s WALL ( 1331 calls) h_psi:vnl : 1.78s CPU 1.80s WALL ( 1331 calls) add_vuspsi : 1.01s CPU 1.00s WALL ( 1331 calls) General routines calbec : 0.98s CPU 1.04s WALL ( 1619 calls) fft : 0.02s CPU 0.03s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 8.85s CPU 9.03s WALL ( 181452 calls) interpolate : 0.00s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 4.03s CPU 4.13s WALL ( 181758 calls) PWSCF : 25.45s CPU 26.99s WALL This run was terminated on: 20:55: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=