Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:34:59 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 31 31 8 3283 3283 480 Max 32 32 9 3292 3292 507 Sum 1135 1135 313 118315 118315 17843 bravais-lattice index = 14 lattice parameter (alat) = 6.2947 a.u. unit-cell volume = 836.5003 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 6.294677 celldm(2)= 1.000000 celldm(3)= 3.872711 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 3.872711 ) 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 0.258217 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Li 3.00 6.94100 Li( 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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 ) ( 1.9363554 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0860724), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0860724), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0860724), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0860724), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0860724), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0860724), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0860724), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0860724), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0860724), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0860724), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0860724), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0860724), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 118315 G-vectors FFT dimensions: ( 45, 45, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 840, 68) NL pseudopotentials 1.49 Mb ( 420, 232) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3288) G-vector shells 0.01 Mb ( 1473) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.49 Mb ( 840, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.48 Mb ( 232, 2, 68) Arrays for rho mixing 1.24 Mb ( 10125, 8) Initial potential from superposition of free atoms starting charge 55.98800, renormalised to 56.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 61.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.6 secs total energy = -350.29350814 Ry Harris-Foulkes estimate = -350.40122580 Ry estimated scf accuracy < 0.17899198 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 3.2 total cpu time spent up to now is 32.9 secs total energy = -350.28039345 Ry Harris-Foulkes estimate = -350.40665880 Ry estimated scf accuracy < 0.26811852 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 3.1 total cpu time spent up to now is 42.2 secs total energy = -350.33596622 Ry Harris-Foulkes estimate = -350.37909960 Ry estimated scf accuracy < 0.13494229 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 2.4 total cpu time spent up to now is 50.3 secs total energy = -350.35585924 Ry Harris-Foulkes estimate = -350.35641690 Ry estimated scf accuracy < 0.00189187 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 5.7 total cpu time spent up to now is 61.9 secs total energy = -350.35669425 Ry Harris-Foulkes estimate = -350.35673902 Ry estimated scf accuracy < 0.00016478 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 2.7 total cpu time spent up to now is 69.6 secs total energy = -350.35671185 Ry Harris-Foulkes estimate = -350.35671374 Ry estimated scf accuracy < 0.00000721 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 4.0 total cpu time spent up to now is 79.3 secs total energy = -350.35671449 Ry Harris-Foulkes estimate = -350.35671521 Ry estimated scf accuracy < 0.00000203 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 2.8 total cpu time spent up to now is 87.4 secs total energy = -350.35671487 Ry Harris-Foulkes estimate = -350.35671488 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 96.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14785 PWs) bands (ev): -44.4556 -44.4556 -44.4556 -44.4556 -35.5036 -35.5036 -35.5036 -35.5036 -21.9362 -21.9362 -21.9361 -21.9361 -19.9117 -19.9117 -19.9116 -19.9116 -19.7227 -19.7227 -19.7227 -19.7227 -4.0127 -4.0127 -3.8230 -3.8230 -2.9845 -2.9845 -2.6824 -2.6824 3.9044 3.9044 4.8053 4.8053 6.7479 6.7479 7.7152 7.7152 7.7232 7.7232 7.7399 7.7399 7.7450 7.7450 8.5171 8.5171 8.5258 8.5258 8.5855 8.5855 8.5873 8.5873 8.5937 8.5937 10.1027 10.1027 11.1190 11.1190 12.7589 12.7589 12.7710 12.7710 12.8031 12.8031 12.8381 12.8381 12.8448 12.8448 12.8617 12.8617 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 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 0.0861 ( 14743 PWs) bands (ev): -44.4556 -44.4556 -44.4556 -44.4556 -35.5036 -35.5036 -35.5036 -35.5036 -21.9362 -21.9362 -21.9362 -21.9362 -19.9117 -19.9117 -19.9117 -19.9117 -19.7227 -19.7227 -19.7227 -19.7227 -3.9733 -3.9733 -3.8805 -3.8805 -2.8998 -2.8998 -2.7508 -2.7508 4.0782 4.0782 4.5068 4.5068 7.1980 7.1980 7.7212 7.7212 7.7308 7.7308 7.7336 7.7336 7.7355 7.7355 8.0575 8.0575 8.5197 8.5197 8.5239 8.5239 8.5877 8.5877 8.5918 8.5918 10.4898 10.4898 10.9537 10.9537 12.7626 12.7626 12.7635 12.7635 12.7794 12.7794 12.8005 12.8005 12.8772 12.8772 12.9109 12.9109 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 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 0.1283-0.0000 ( 14751 PWs) bands (ev): -44.4513 -44.4513 -44.4513 -44.4513 -35.5030 -35.5030 -35.5030 -35.5030 -21.9477 -21.9477 -21.9477 -21.9477 -19.9174 -19.9174 -19.9174 -19.9174 -19.7525 -19.7525 -19.7525 -19.7525 -3.8612 -3.8612 -3.6706 -3.6706 -2.9195 -2.9195 -2.6266 -2.6266 4.0718 4.0718 4.9778 4.9778 6.5783 6.5783 7.2394 7.2394 7.2996 7.2996 7.7733 7.7733 7.8210 7.8210 7.8740 7.8740 8.2564 8.2564 8.3117 8.3117 8.3574 8.3574 8.8972 8.8972 10.0781 10.0781 10.7793 10.7793 12.4065 12.4065 12.6133 12.6133 12.7263 12.7263 12.8103 12.8103 12.8398 12.8398 12.8778 12.8778 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 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 0.1283 0.0861 ( 14733 PWs) bands (ev): -44.4513 -44.4513 -44.4513 -44.4513 -35.5030 -35.5030 -35.5030 -35.5030 -21.9477 -21.9477 -21.9477 -21.9477 -19.9174 -19.9174 -19.9174 -19.9174 -19.7525 -19.7525 -19.7524 -19.7524 -3.8222 -3.8222 -3.7291 -3.7291 -2.8361 -2.8361 -2.6920 -2.6920 4.2419 4.2419 4.6683 4.6683 6.9792 6.9792 7.2584 7.2584 7.2794 7.2794 7.5801 7.5801 7.8324 7.8324 7.8582 7.8582 8.2774 8.2774 8.3105 8.3105 8.3876 8.3876 8.6108 8.6108 10.3663 10.3663 10.6797 10.6797 12.4851 12.4851 12.6329 12.6329 12.6794 12.6794 12.7648 12.7648 12.8245 12.8245 12.8604 12.8604 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 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 0.2566-0.0000 ( 14766 PWs) bands (ev): -44.4405 -44.4405 -44.4405 -44.4405 -35.5015 -35.5015 -35.5015 -35.5015 -21.9787 -21.9787 -21.9786 -21.9786 -19.9419 -19.9419 -19.9419 -19.9419 -19.8142 -19.8142 -19.8141 -19.8141 -3.4512 -3.4512 -3.2627 -3.2627 -2.7420 -2.7420 -2.4783 -2.4783 4.4555 4.4555 5.3270 5.3270 6.1459 6.1459 6.2983 6.2983 6.4081 6.4081 6.8187 6.8187 7.6859 7.6859 7.7097 7.7097 7.8324 7.8324 8.0548 8.0548 8.1693 8.1693 8.6925 8.6925 9.7763 9.7763 10.1185 10.1185 12.0530 12.0530 12.4909 12.4909 12.7778 12.7778 12.8081 12.8081 12.9737 12.9737 13.2540 13.2540 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 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 0.2566 0.0861 ( 14764 PWs) bands (ev): -44.4405 -44.4405 -44.4405 -44.4405 -35.5015 -35.5015 -35.5015 -35.5015 -21.9787 -21.9787 -21.9787 -21.9787 -19.9419 -19.9419 -19.9419 -19.9419 -19.8142 -19.8142 -19.8142 -19.8142 -3.4143 -3.4143 -3.3235 -3.3235 -2.6628 -2.6628 -2.5345 -2.5345 4.6090 4.6090 5.0062 5.0062 6.2658 6.2658 6.3556 6.3556 6.4929 6.4929 6.7536 6.7536 7.7331 7.7331 7.7891 7.7891 7.8720 7.8720 8.0935 8.0935 8.1459 8.1459 8.3651 8.3651 9.9208 9.9208 10.0718 10.0718 12.2159 12.2159 12.5293 12.5293 12.5798 12.5798 12.6964 12.6964 13.1155 13.1155 13.2233 13.2233 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 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 ( 14762 PWs) bands (ev): -44.4282 -44.4282 -44.4282 -44.4282 -35.4998 -35.4998 -35.4998 -35.4998 -22.0168 -22.0168 -22.0167 -22.0167 -19.9961 -19.9961 -19.9960 -19.9960 -19.8517 -19.8517 -19.8517 -19.8517 -2.9188 -2.9188 -2.7500 -2.7500 -2.5105 -2.5105 -2.2977 -2.2977 4.5840 4.5840 5.0386 5.0386 5.5631 5.5631 5.7884 5.7884 5.9193 5.9193 5.9391 5.9391 7.1171 7.1171 7.2266 7.2266 7.3697 7.3697 8.2396 8.2396 8.3676 8.3676 8.4721 8.4721 9.4088 9.4088 9.7577 9.7577 12.4025 12.4025 12.7336 12.7336 12.9608 12.9608 13.1359 13.1359 13.2852 13.2852 13.7139 13.7139 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 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 0.0861 ( 14747 PWs) bands (ev): -44.4282 -44.4282 -44.4282 -44.4282 -35.4998 -35.4998 -35.4998 -35.4998 -22.0168 -22.0168 -22.0167 -22.0167 -19.9961 -19.9961 -19.9960 -19.9960 -19.8517 -19.8517 -19.8517 -19.8517 -2.8888 -2.8888 -2.8107 -2.8107 -2.4389 -2.4389 -2.3388 -2.3388 4.6912 4.6912 4.9239 4.9239 5.5481 5.5481 5.6486 5.6486 5.9356 5.9356 6.0198 6.0198 7.2571 7.2571 7.3277 7.3277 7.4266 7.4266 8.0283 8.0283 8.3007 8.3007 8.4081 8.4081 9.5532 9.5532 9.7079 9.7079 12.5370 12.5370 12.7660 12.7660 12.8609 12.8609 12.8878 12.8878 13.5168 13.5168 13.6750 13.6750 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 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 0.5132-0.0000 ( 14794 PWs) bands (ev): -44.4202 -44.4202 -44.4202 -44.4202 -35.4986 -35.4986 -35.4986 -35.4986 -22.0433 -22.0433 -22.0433 -22.0433 -20.0423 -20.0423 -20.0422 -20.0422 -19.8620 -19.8620 -19.8619 -19.8619 -2.5073 -2.5073 -2.3807 -2.3807 -2.3332 -2.3332 -2.1758 -2.1758 4.2426 4.2426 4.5136 4.5136 5.1152 5.1152 5.3814 5.3814 5.7075 5.7075 5.8986 5.8986 6.8687 6.8687 6.9593 6.9593 7.1106 7.1106 8.2145 8.2145 8.3088 8.3088 8.5987 8.5987 9.4294 9.4294 9.8429 9.8429 13.1067 13.1067 13.1696 13.1696 13.2756 13.2756 13.4062 13.4062 13.5430 13.5430 13.7871 13.7871 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 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 0.5132 0.0861 ( 14771 PWs) bands (ev): -44.4202 -44.4202 -44.4202 -44.4202 -35.4986 -35.4986 -35.4986 -35.4986 -22.0433 -22.0433 -22.0433 -22.0433 -20.0422 -20.0422 -20.0422 -20.0422 -19.8620 -19.8620 -19.8619 -19.8619 -2.4891 -2.4891 -2.4379 -2.4379 -2.2684 -2.2684 -2.2018 -2.2018 4.3163 4.3163 4.4547 4.4547 5.1428 5.1428 5.2630 5.2630 5.7506 5.7506 5.8375 5.8375 6.9915 6.9915 7.0671 7.0671 7.2168 7.2168 7.8539 7.8539 8.3842 8.3842 8.5275 8.5275 9.5940 9.5940 9.7811 9.7811 13.1311 13.1311 13.1751 13.1751 13.2399 13.2399 13.2766 13.2766 13.6968 13.6968 13.7953 13.7953 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 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 = 0.1111 0.1925-0.0000 ( 14768 PWs) bands (ev): -44.4438 -44.4438 -44.4438 -44.4438 -35.5020 -35.5020 -35.5020 -35.5020 -21.9707 -21.9707 -21.9673 -21.9673 -19.9323 -19.9323 -19.9301 -19.9301 -19.8030 -19.8030 -19.7959 -19.7959 -3.5800 -3.5800 -3.3899 -3.3899 -2.7976 -2.7976 -2.5241 -2.5241 4.3560 4.3560 5.2527 5.2527 6.3164 6.3164 6.5893 6.5893 6.6637 6.6637 7.1543 7.1543 7.6315 7.6315 7.6794 7.6794 7.9447 7.9447 8.0033 8.0033 8.1856 8.1856 8.9063 8.9063 9.9639 9.9639 10.2521 10.2521 12.0598 12.0598 12.4699 12.4699 12.6520 12.6520 12.7481 12.7481 12.8536 12.8536 13.0352 13.0352 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 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 = 0.1111 0.1925 0.0861 ( 14763 PWs) bands (ev): -44.4438 -44.4438 -44.4438 -44.4438 -35.5020 -35.5020 -35.5020 -35.5020 -21.9707 -21.9707 -21.9673 -21.9673 -19.9323 -19.9323 -19.9301 -19.9301 -19.8030 -19.8030 -19.7959 -19.7959 -3.5422 -3.5422 -3.4501 -3.4501 -2.7170 -2.7170 -2.5833 -2.5833 4.5160 4.5160 4.9281 4.9281 6.5550 6.5550 6.6322 6.6322 6.7180 6.7180 7.0688 7.0688 7.6168 7.6168 7.6522 7.6522 7.9469 7.9469 7.9833 7.9833 8.3084 8.3084 8.6415 8.6415 10.0978 10.0978 10.2222 10.2222 12.2042 12.2042 12.4312 12.4312 12.6374 12.6374 12.6704 12.6704 12.8876 12.8876 12.9770 12.9770 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 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 = 0.1111 0.3208-0.0000 ( 14755 PWs) bands (ev): -44.4322 -44.4322 -44.4322 -44.4322 -35.5003 -35.5003 -35.5003 -35.5003 -22.0078 -22.0078 -21.9990 -21.9990 -19.9686 -19.9686 -19.9674 -19.9674 -19.8573 -19.8573 -19.8460 -19.8460 -3.1043 -3.1043 -2.9253 -2.9253 -2.5884 -2.5884 -2.3568 -2.3568 4.6775 4.6775 5.3417 5.3417 5.8851 5.8851 5.9738 5.9738 6.0192 6.0192 6.2842 6.2842 6.8544 6.8544 7.1594 7.1594 7.8019 7.8019 7.9236 7.9236 8.0555 8.0555 8.6257 8.6257 9.6793 9.6793 9.8639 9.8639 11.9169 11.9169 12.5873 12.5873 12.8924 12.8924 12.9554 12.9554 13.2416 13.2416 13.2874 13.2874 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 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 = 0.1111 0.3208 0.0861 ( 14747 PWs) bands (ev): -44.4322 -44.4322 -44.4322 -44.4322 -35.5003 -35.5003 -35.5003 -35.5003 -22.0078 -22.0078 -21.9990 -21.9990 -19.9686 -19.9686 -19.9674 -19.9674 -19.8573 -19.8573 -19.8460 -19.8460 -3.0713 -3.0713 -2.9861 -2.9861 -2.5143 -2.5143 -2.4035 -2.4035 4.8049 4.8049 5.1237 5.1237 5.8197 5.8197 5.8998 5.8998 6.2165 6.2165 6.3342 6.3342 6.9302 6.9302 7.0920 7.0920 7.8534 7.8534 7.9353 7.9353 8.1204 8.1204 8.4097 8.4097 9.7409 9.7409 9.8359 9.8359 12.0989 12.0989 12.4412 12.4412 12.8671 12.8671 12.9455 12.9455 13.2365 13.2365 13.3157 13.3157 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 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 = 0.1111 0.4491-0.0000 ( 14774 PWs) bands (ev): -44.4221 -44.4221 -44.4221 -44.4221 -35.4989 -35.4989 -35.4989 -35.4989 -22.0424 -22.0424 -22.0288 -22.0288 -20.0250 -20.0250 -20.0130 -20.0130 -19.8783 -19.8783 -19.8711 -19.8711 -2.6165 -2.6165 -2.4740 -2.4740 -2.3715 -2.3715 -2.2018 -2.2018 4.5451 4.5451 4.8175 4.8175 5.2914 5.2914 5.5345 5.5345 5.7422 5.7422 5.9823 5.9823 6.6170 6.6170 6.9419 6.9419 7.3552 7.3552 7.7379 7.7379 8.0131 8.0131 8.2613 8.2613 9.6489 9.6489 9.9574 9.9574 12.4021 12.4021 13.0493 13.0493 13.1747 13.1747 13.3959 13.3959 13.4701 13.4701 13.7043 13.7043 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 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 = 0.1111 0.4491 0.0861 ( 14779 PWs) bands (ev): -44.4221 -44.4221 -44.4221 -44.4221 -35.4989 -35.4989 -35.4989 -35.4989 -22.0424 -22.0424 -22.0288 -22.0288 -20.0250 -20.0250 -20.0130 -20.0130 -19.8783 -19.8783 -19.8711 -19.8711 -2.5948 -2.5948 -2.5301 -2.5301 -2.3073 -2.3073 -2.2316 -2.2316 4.6213 4.6213 4.7624 4.7624 5.2987 5.2987 5.4005 5.4005 5.8202 5.8202 5.9359 5.9359 6.7565 6.7565 6.9011 6.9011 7.4914 7.4914 7.7714 7.7714 7.9438 7.9438 8.0680 8.0680 9.7564 9.7564 9.9098 9.9098 12.5378 12.5378 12.8351 12.8351 13.2752 13.2752 13.3556 13.3556 13.5530 13.5530 13.6966 13.6966 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 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 = 0.1111 0.5774-0.0000 ( 14786 PWs) bands (ev): -44.4181 -44.4181 -44.4180 -44.4180 -35.4983 -35.4983 -35.4983 -35.4983 -22.0566 -22.0566 -22.0410 -22.0410 -20.0503 -20.0503 -20.0337 -20.0337 -19.8825 -19.8825 -19.8773 -19.8773 -2.3928 -2.3928 -2.2852 -2.2852 -2.2719 -2.2719 -2.1418 -2.1418 4.3424 4.3424 4.5744 4.5744 5.0204 5.0204 5.2434 5.2434 5.7205 5.7205 5.9438 5.9438 6.7230 6.7230 6.7912 6.7912 7.1447 7.1447 7.6635 7.6635 7.9979 7.9979 8.1083 8.1083 9.7597 9.7597 10.1381 10.1381 13.0324 13.0324 13.1746 13.1746 13.3283 13.3283 13.3531 13.3531 13.7986 13.7986 13.8415 13.8415 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 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 = 0.1111 0.5774 0.0861 ( 14779 PWs) bands (ev): -44.4180 -44.4180 -44.4180 -44.4180 -35.4983 -35.4983 -35.4983 -35.4983 -22.0566 -22.0566 -22.0410 -22.0410 -20.0503 -20.0503 -20.0337 -20.0337 -19.8825 -19.8825 -19.8773 -19.8773 -2.3808 -2.3808 -2.3353 -2.3353 -2.2138 -2.2138 -2.1619 -2.1619 4.4081 4.4081 4.5276 4.5276 5.0444 5.0444 5.1472 5.1472 5.7652 5.7652 5.8717 5.8717 6.8123 6.8123 6.8258 6.8258 7.2952 7.2952 7.7562 7.7562 7.7819 7.7819 7.9612 7.9612 9.8934 9.8934 10.0801 10.0801 13.0637 13.0637 13.1460 13.1460 13.3836 13.3836 13.5188 13.5188 13.6260 13.6260 13.8662 13.8662 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 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 = 0.2222 0.3849-0.0000 ( 14760 PWs) bands (ev): -44.4228 -44.4228 -44.4228 -44.4228 -35.4990 -35.4990 -35.4990 -35.4990 -22.0413 -22.0413 -22.0223 -22.0223 -20.0076 -20.0076 -19.9908 -19.9908 -19.8966 -19.8966 -19.8866 -19.8866 -2.6611 -2.6611 -2.5127 -2.5127 -2.3832 -2.3832 -2.2108 -2.2108 4.7992 4.7992 5.0851 5.0851 5.5161 5.5161 5.5370 5.5370 5.8008 5.8008 6.0906 6.0906 6.4429 6.4429 6.7295 6.7295 7.3199 7.3199 7.3754 7.3754 7.6157 7.6157 8.2659 8.2659 9.8466 9.8466 10.0102 10.0102 11.9759 11.9759 13.0129 13.0129 13.0544 13.0544 13.2399 13.2399 13.4505 13.4505 13.4709 13.4709 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 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 = 0.2222 0.3849 0.0861 ( 14781 PWs) bands (ev): -44.4228 -44.4228 -44.4228 -44.4228 -35.4990 -35.4990 -35.4990 -35.4990 -22.0413 -22.0413 -22.0223 -22.0223 -20.0076 -20.0076 -19.9908 -19.9908 -19.8966 -19.8966 -19.8866 -19.8866 -2.6385 -2.6385 -2.5676 -2.5676 -2.3200 -2.3200 -2.2418 -2.2418 4.8742 4.8742 5.0255 5.0255 5.4500 5.4500 5.4722 5.4722 5.9245 5.9245 6.0797 6.0797 6.5240 6.5240 6.6720 6.6720 7.2553 7.2553 7.3153 7.3153 7.8377 7.8377 8.1320 8.1320 9.8798 9.8798 9.9807 9.9807 12.1600 12.1600 12.5958 12.5958 13.2560 13.2560 13.2785 13.2785 13.4609 13.4609 13.4724 13.4724 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 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 = 0.2222 0.5132-0.0000 ( 14784 PWs) bands (ev): -44.4167 -44.4167 -44.4166 -44.4166 -35.4982 -35.4982 -35.4981 -35.4981 -22.0634 -22.0634 -22.0374 -22.0374 -20.0398 -20.0398 -20.0040 -20.0040 -19.9151 -19.9151 -19.9147 -19.9147 -2.3256 -2.3256 -2.2316 -2.2316 -2.2165 -2.2165 -2.1201 -2.1201 4.8102 4.8102 4.9523 4.9523 4.9974 4.9974 5.1059 5.1059 5.7406 5.7406 6.0750 6.0750 6.5501 6.5501 6.6596 6.6596 6.7293 6.7293 7.0223 7.0223 7.2743 7.2743 7.8289 7.8289 10.2042 10.2042 10.3916 10.3916 12.5174 12.5174 12.8440 12.8440 13.0052 13.0052 13.2191 13.2191 13.4366 13.4366 14.0918 14.0918 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 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 = 0.2222 0.5132 0.0861 ( 14788 PWs) bands (ev): -44.4167 -44.4167 -44.4166 -44.4166 -35.4982 -35.4982 -35.4982 -35.4982 -22.0634 -22.0634 -22.0374 -22.0374 -20.0398 -20.0398 -20.0040 -20.0040 -19.9151 -19.9151 -19.9147 -19.9147 -2.3181 -2.3181 -2.2669 -2.2669 -2.1740 -2.1740 -2.1349 -2.1349 4.8540 4.8540 4.9339 4.9339 5.0021 5.0021 5.0487 5.0487 5.8270 5.8270 6.0128 6.0128 6.5806 6.5806 6.6687 6.6687 6.7237 6.7237 6.8831 6.8831 7.4696 7.4696 7.7325 7.7325 10.2589 10.2589 10.3727 10.3727 12.5198 12.5198 12.6785 12.6785 13.0577 13.0577 13.1285 13.1285 13.6902 13.6902 14.0676 14.0676 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 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 ( 14754 PWs) bands (ev): -44.4145 -44.4145 -44.4145 -44.4145 -35.4978 -35.4978 -35.4978 -35.4978 -22.0713 -22.0713 -22.0403 -22.0403 -20.0427 -20.0427 -19.9793 -19.9793 -19.9538 -19.9538 -19.9334 -19.9334 -2.1968 -2.1968 -2.1424 -2.1424 -2.1187 -2.1187 -2.1169 -2.1169 4.8660 4.8660 4.8855 4.8855 5.3055 5.3055 5.3732 5.3732 5.6037 5.6037 5.6398 5.6398 6.3198 6.3198 6.3658 6.3658 6.6453 6.6453 6.7801 6.7801 7.3357 7.3357 7.3472 7.3472 10.6344 10.6344 10.7301 10.7301 12.4008 12.4008 12.4024 12.4024 12.9100 12.9100 12.9376 12.9376 13.7288 13.7288 13.8272 13.8272 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 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 0.0861 ( 14811 PWs) bands (ev): -44.4145 -44.4145 -44.4145 -44.4145 -35.4979 -35.4979 -35.4979 -35.4979 -22.0713 -22.0713 -22.0403 -22.0403 -20.0427 -20.0427 -19.9793 -19.9793 -19.9538 -19.9538 -19.9334 -19.9334 -2.1968 -2.1968 -2.1424 -2.1424 -2.1186 -2.1186 -2.1169 -2.1169 4.8434 4.8434 4.8604 4.8604 5.3158 5.3158 5.3612 5.3612 5.7461 5.7461 5.7815 5.7815 6.1445 6.1445 6.1822 6.1822 6.6733 6.6733 6.7509 6.7509 7.4049 7.4049 7.4212 7.4212 10.6508 10.6508 10.7477 10.7477 12.3983 12.3983 12.4021 12.4021 12.7048 12.7048 12.7066 12.7066 14.1368 14.1368 14.2129 14.2129 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 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 11.4875 ev ! total energy = -350.35671488 Ry Harris-Foulkes estimate = -350.35671488 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.47286909 Ry hartree contribution = 80.63811718 Ry xc contribution = -65.31835489 Ry ewald contribution = -247.20360808 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiNbS2.save init_run : 3.94s CPU 4.08s WALL ( 1 calls) electrons : 89.10s CPU 89.86s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 3.61s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 75.12s CPU 75.71s WALL ( 10 calls) sum_band : 12.70s CPU 12.84s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.08s CPU 0.06s WALL ( 10 calls) newd : 1.24s CPU 1.29s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.43s WALL ( 504 calls) cegterg : 68.80s CPU 69.31s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.68s WALL ( 240 calls) addusdens : 0.92s CPU 0.93s WALL ( 10 calls) Called by *egterg: h_psi : 51.11s CPU 51.41s WALL ( 1036 calls) s_psi : 3.65s CPU 3.67s WALL ( 1036 calls) g_psi : 0.12s CPU 0.14s WALL ( 772 calls) cdiaghg : 7.99s CPU 8.10s WALL ( 988 calls) cegterg:over : 2.93s CPU 2.84s WALL ( 772 calls) cegterg:upda : 2.74s CPU 2.79s WALL ( 772 calls) cegterg:last : 0.93s CPU 0.94s WALL ( 240 calls) cdiaghg:chol : 0.45s CPU 0.48s WALL ( 988 calls) cdiaghg:inve : 0.34s CPU 0.31s WALL ( 988 calls) cdiaghg:para : 0.44s CPU 0.52s WALL ( 1976 calls) Called by h_psi: h_psi:vloc : 43.45s CPU 43.82s WALL ( 1036 calls) h_psi:vnl : 7.40s CPU 7.35s WALL ( 1036 calls) add_vuspsi : 3.83s CPU 3.82s WALL ( 1036 calls) General routines calbec : 4.86s CPU 4.77s WALL ( 1276 calls) fft : 0.10s CPU 0.09s WALL ( 192 calls) fftw : 48.78s CPU 49.10s WALL ( 210572 calls) Parallel routines fft_scatter : 13.69s CPU 13.64s WALL ( 210764 calls) PWSCF : 1m38.48s CPU 1m40.87s WALL This run was terminated on: 20:36:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=