Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:35:39 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 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 25 25 7 1065 1065 165 Max 26 26 8 1076 1076 174 Sum 931 931 265 38611 38611 5997 bravais-lattice index = 14 lattice parameter (alat) = 6.5158 a.u. unit-cell volume = 399.7896 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.515775 celldm(2)= 1.000000 celldm(3)= 1.668794 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 1.668794 ) 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 0.599235 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 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 ) ( -0.8343968 ) 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 ) ( 0.8343968 ) 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 ) ( -0.8343968 ) 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 ) ( -0.8343968 ) 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 ) ( 0.8343968 ) 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 ) ( 0.8343968 ) 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 ) ( 0.8343968 ) 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 ) ( -0.8343968 ) 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 ) ( 0.8343968 ) 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 ) ( 0.8343968 ) 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 ) ( -0.8343968 ) 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 ) ( -0.8343968 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1498088), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2996177), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1498088), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2996177), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1498088), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2996177), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1498088), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2996177), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1498088), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2996177), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1498088), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2996177), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1498088), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2996177), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1498088), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2996177), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1498088), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2996177), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1498088), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2996177), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 38611 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 282, 48) NL pseudopotentials 0.29 Mb ( 141, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1076) G-vector shells 0.00 Mb ( 516) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 282, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 39.99710, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 23.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 5.8 secs total energy = -382.68926181 Ry Harris-Foulkes estimate = -385.08802576 Ry estimated scf accuracy < 2.87392937 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-03, avg # of iterations = 4.3 total cpu time spent up to now is 10.3 secs total energy = -379.12074997 Ry Harris-Foulkes estimate = -389.48491593 Ry estimated scf accuracy < 41.52562418 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-03, avg # of iterations = 3.9 total cpu time spent up to now is 14.1 secs total energy = -384.48540568 Ry Harris-Foulkes estimate = -384.56731689 Ry estimated scf accuracy < 0.33743400 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -384.49279964 Ry Harris-Foulkes estimate = -384.50898705 Ry estimated scf accuracy < 0.05816557 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 4.0 total cpu time spent up to now is 19.6 secs total energy = -384.50886772 Ry Harris-Foulkes estimate = -384.50881942 Ry estimated scf accuracy < 0.00300042 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 2.4 total cpu time spent up to now is 22.2 secs total energy = -384.50768469 Ry Harris-Foulkes estimate = -384.50911538 Ry estimated scf accuracy < 0.00412684 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 3.3 total cpu time spent up to now is 25.0 secs total energy = -384.50833548 Ry Harris-Foulkes estimate = -384.50835650 Ry estimated scf accuracy < 0.00004705 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 4.2 total cpu time spent up to now is 28.3 secs total energy = -384.50835935 Ry Harris-Foulkes estimate = -384.50836044 Ry estimated scf accuracy < 0.00000197 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 4.3 total cpu time spent up to now is 31.8 secs total energy = -384.50835983 Ry Harris-Foulkes estimate = -384.50836092 Ry estimated scf accuracy < 0.00000323 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 3.5 total cpu time spent up to now is 34.8 secs total energy = -384.50836035 Ry Harris-Foulkes estimate = -384.50836036 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 3.8 total cpu time spent up to now is 38.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4831 PWs) bands (ev): -58.3564 -58.3564 -58.3475 -58.3475 -30.4610 -30.4610 -30.4078 -30.4078 -29.5375 -29.5375 -29.4376 -29.4376 -29.4229 -29.4229 -29.4062 -29.4062 -2.5424 -2.5424 -0.8571 -0.8571 5.4313 5.4313 8.4725 8.4725 8.5024 8.5024 10.6991 10.6991 10.9738 10.9738 11.1404 11.1404 11.1979 11.1979 11.8341 11.8341 11.8389 11.8389 11.9430 11.9430 11.9860 11.9860 13.3009 13.3009 13.3288 13.3288 14.4466 14.4466 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 0.0000 0.0000 k = 0.0000 0.0000 0.1498 ( 4843 PWs) bands (ev): -58.3559 -58.3559 -58.3503 -58.3503 -30.4523 -30.4523 -30.4147 -30.4147 -29.5240 -29.5240 -29.4538 -29.4538 -29.4204 -29.4204 -29.4092 -29.4092 -2.3515 -2.3515 -1.1870 -1.1870 6.0852 6.0852 8.6800 8.6800 8.7105 8.7105 9.4654 9.4654 10.2322 10.2322 10.2711 10.2711 11.6428 11.6428 11.9911 11.9911 11.9917 11.9917 12.6504 12.6504 12.6748 12.6748 13.4366 13.4366 13.4755 13.4755 13.7344 13.7344 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 0.0000 0.0000 k = 0.0000 0.0000-0.2996 ( 4866 PWs) bands (ev): -58.3551 -58.3551 -58.3551 -58.3551 -30.4329 -30.4329 -30.4329 -30.4329 -29.4905 -29.4905 -29.4905 -29.4905 -29.4150 -29.4150 -29.4150 -29.4150 -1.8325 -1.8325 -1.8325 -1.8325 7.6493 7.6493 7.6493 7.6493 9.2851 9.2851 9.2851 9.2851 9.3178 9.3178 9.3178 9.3178 12.3763 12.3763 12.3763 12.3763 12.3764 12.3764 12.3764 12.3764 12.5836 12.5836 12.5836 12.5836 14.6207 14.6207 14.6207 14.6208 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4826 PWs) bands (ev): -58.3568 -58.3568 -58.3460 -58.3460 -30.4620 -30.4620 -30.4098 -30.4098 -29.5380 -29.5380 -29.4388 -29.4388 -29.4265 -29.4265 -29.4091 -29.4091 -2.3640 -2.3640 -0.8155 -0.8155 5.6645 5.6645 8.2608 8.2608 8.4999 8.4999 9.6991 9.6991 10.1929 10.1929 10.4974 10.4974 10.9305 10.9305 12.1014 12.1014 12.2794 12.2794 12.5183 12.5183 12.6667 12.6667 13.2937 13.2937 13.4954 13.4954 14.4200 14.4200 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 0.0000 0.0000 k = 0.0000 0.1443 0.1498 ( 4831 PWs) bands (ev): -58.3573 -58.3573 -58.3466 -58.3466 -30.4532 -30.4532 -30.4168 -30.4168 -29.5245 -29.5245 -29.4550 -29.4550 -29.4242 -29.4242 -29.4115 -29.4115 -2.1843 -2.1843 -1.1096 -1.1096 6.2203 6.2203 8.4747 8.4747 8.6922 8.6922 8.9413 8.9413 9.7347 9.7347 10.0122 10.0122 11.5717 11.5717 12.0817 12.0817 12.4219 12.4219 12.6120 12.6120 12.7836 12.7836 13.4586 13.4586 13.6047 13.6047 13.8311 13.8311 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 0.0000 0.0000 k = 0.0000 0.1443-0.2996 ( 4838 PWs) bands (ev): -58.3526 -58.3526 -58.3526 -58.3526 -30.4341 -30.4341 -30.4341 -30.4341 -29.4910 -29.4910 -29.4910 -29.4910 -29.4180 -29.4180 -29.4180 -29.4180 -1.6999 -1.6999 -1.6999 -1.6999 7.5166 7.5166 7.5166 7.5166 9.0641 9.0641 9.0641 9.0641 9.2401 9.2401 9.2401 9.2401 12.1915 12.1915 12.1915 12.1915 12.4082 12.4082 12.4082 12.4082 12.8764 12.8764 12.8764 12.8764 14.3284 14.3284 14.3284 14.3284 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4836 PWs) bands (ev): -58.3594 -58.3594 -58.3440 -58.3440 -30.4646 -30.4646 -30.4151 -30.4151 -29.5395 -29.5395 -29.4441 -29.4441 -29.4332 -29.4332 -29.4164 -29.4164 -1.8767 -1.8767 -0.7181 -0.7181 6.3121 6.3121 7.5942 7.5942 8.0553 8.0553 8.4937 8.4937 9.2672 9.2672 9.8322 9.8322 10.8774 10.8774 12.4510 12.4510 12.7103 12.7103 12.7594 12.7594 13.0890 13.0890 13.2649 13.2649 14.2092 14.2092 14.5387 14.5387 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 0.7863 0.7863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1498 ( 4828 PWs) bands (ev): -58.3568 -58.3568 -58.3454 -58.3454 -30.4562 -30.4562 -30.4214 -30.4214 -29.5261 -29.5261 -29.4578 -29.4578 -29.4321 -29.4321 -29.4192 -29.4192 -1.7316 -1.7316 -0.9190 -0.9190 6.4990 6.4990 7.5761 7.5761 8.0927 8.0927 8.6497 8.6497 9.1883 9.1883 9.5819 9.5819 11.2071 11.2071 12.3774 12.3774 12.4178 12.4178 12.9192 12.9192 13.0149 13.0149 13.7848 13.7848 13.8032 13.8032 14.1158 14.1158 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2996 ( 4838 PWs) bands (ev): -58.3518 -58.3518 -58.3518 -58.3518 -30.4379 -30.4379 -30.4379 -30.4379 -29.4930 -29.4930 -29.4930 -29.4930 -29.4261 -29.4261 -29.4261 -29.4261 -1.3523 -1.3523 -1.3523 -1.3523 6.9923 6.9923 6.9923 6.9923 8.7716 8.7716 8.7716 8.7716 9.0706 9.0706 9.0706 9.0706 11.8089 11.8089 11.8089 11.8089 12.5932 12.5932 12.5932 12.5932 13.2946 13.2946 13.2946 13.2946 14.2352 14.2352 14.2352 14.2352 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 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4838 PWs) bands (ev): -58.3593 -58.3593 -58.3435 -58.3435 -30.4674 -30.4674 -30.4201 -30.4201 -29.5412 -29.5412 -29.4519 -29.4519 -29.4364 -29.4364 -29.4240 -29.4240 -1.2485 -1.2485 -0.6524 -0.6524 6.2449 6.2449 7.1866 7.1866 7.4779 7.4779 8.4119 8.4119 8.5822 8.5822 9.5127 9.5127 10.7113 10.7113 12.5309 12.5309 12.7670 12.7670 13.0990 13.0990 13.1774 13.1774 13.3388 13.3388 13.9637 13.9637 14.2226 14.2226 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 0.6379 0.6379 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1498 ( 4837 PWs) bands (ev): -58.3567 -58.3567 -58.3458 -58.3458 -30.4595 -30.4595 -30.4260 -30.4260 -29.5282 -29.5282 -29.4618 -29.4618 -29.4388 -29.4388 -29.4269 -29.4269 -1.1628 -1.1628 -0.7408 -0.7408 6.1928 6.1928 6.7143 6.7143 8.0534 8.0534 8.5435 8.5435 8.6886 8.6886 9.3107 9.3107 10.9923 10.9923 12.2559 12.2559 12.8045 12.8045 13.1590 13.1590 13.2195 13.2195 13.6182 13.6182 13.7151 13.7151 14.3972 14.3972 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 0.0210 0.0210 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2996 ( 4844 PWs) bands (ev): -58.3518 -58.3518 -58.3518 -58.3518 -30.4419 -30.4419 -30.4419 -30.4419 -29.4954 -29.4954 -29.4954 -29.4954 -29.4338 -29.4338 -29.4338 -29.4338 -0.9533 -0.9533 -0.9533 -0.9533 6.3027 6.3027 6.3027 6.3027 8.6053 8.6053 8.6053 8.6053 8.8954 8.8954 8.8954 8.8954 11.6446 11.6446 11.6446 11.6446 12.9701 12.9701 12.9701 12.9701 13.3821 13.3821 13.3821 13.3821 14.4099 14.4099 14.4099 14.4099 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4834 PWs) bands (ev): -58.3582 -58.3582 -58.3431 -58.3431 -30.4686 -30.4686 -30.4220 -30.4220 -29.5420 -29.5420 -29.4554 -29.4554 -29.4371 -29.4371 -29.4271 -29.4271 -0.7935 -0.7935 -0.7703 -0.7703 5.6429 5.6429 7.3130 7.3130 7.8510 7.8510 8.1131 8.1131 8.3527 8.3527 9.4424 9.4424 10.6033 10.6033 12.3736 12.3736 12.8455 12.8455 13.1284 13.1284 13.2231 13.2231 13.4508 13.4508 13.7887 13.7887 14.3213 14.3213 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 0.1689 0.1689 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1498 ( 4830 PWs) bands (ev): -58.3553 -58.3553 -58.3456 -58.3456 -30.4609 -30.4609 -30.4278 -30.4278 -29.5292 -29.5292 -29.4637 -29.4637 -29.4408 -29.4408 -29.4298 -29.4298 -0.7826 -0.7826 -0.7666 -0.7666 5.7002 5.7002 6.6278 6.6278 8.2724 8.2724 8.3865 8.3865 8.4817 8.4817 9.2356 9.2356 10.9178 10.9178 12.2314 12.2314 13.1533 13.1533 13.1798 13.1798 13.2788 13.2788 13.4612 13.4612 13.6471 13.6471 14.5383 14.5383 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 0.0315 0.0315 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2996 ( 4804 PWs) bands (ev): -58.3484 -58.3484 -58.3484 -58.3484 -30.4431 -30.4431 -30.4431 -30.4431 -29.4960 -29.4960 -29.4960 -29.4960 -29.4362 -29.4362 -29.4362 -29.4362 -0.7672 -0.7672 -0.7672 -0.7672 5.9889 5.9889 5.9889 5.9889 8.5326 8.5326 8.5326 8.5326 8.8232 8.8232 8.8232 8.8232 11.6534 11.6534 11.6534 11.6534 13.2588 13.2588 13.2588 13.2588 13.4291 13.4291 13.4291 13.4291 14.1709 14.1709 14.1709 14.1709 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4843 PWs) bands (ev): -58.3593 -58.3593 -58.3454 -58.3454 -30.4639 -30.4639 -30.4137 -30.4137 -29.5390 -29.5390 -29.4420 -29.4420 -29.4321 -29.4321 -29.4146 -29.4146 -2.0304 -2.0304 -0.7449 -0.7449 6.1063 6.1063 7.9313 7.9313 8.3138 8.3138 8.6536 8.6536 9.4915 9.4915 9.6304 9.6304 11.0791 11.0791 12.3498 12.3498 12.7938 12.7938 12.8161 12.8161 12.8384 12.8384 13.2363 13.2363 14.1905 14.1905 14.3461 14.3461 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1498 ( 4835 PWs) bands (ev): -58.3572 -58.3572 -58.3463 -58.3463 -30.4554 -30.4554 -30.4201 -30.4201 -29.5257 -29.5257 -29.4568 -29.4568 -29.4301 -29.4301 -29.4170 -29.4170 -1.8736 -1.8736 -0.9749 -0.9749 6.4389 6.4389 8.0221 8.0221 8.2110 8.2110 8.6414 8.6414 9.3619 9.3619 9.4584 9.4584 11.5433 11.5433 12.0435 12.0435 12.5292 12.5292 12.7926 12.7926 13.0263 13.0263 13.7080 13.7080 13.8240 13.8240 14.0016 14.0016 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2996 ( 4820 PWs) bands (ev): -58.3506 -58.3506 -58.3506 -58.3506 -30.4366 -30.4366 -30.4366 -30.4366 -29.4921 -29.4921 -29.4921 -29.4921 -29.4236 -29.4236 -29.4234 -29.4234 -1.4594 -1.4594 -1.4586 -1.4586 7.1990 7.1990 7.2001 7.2001 8.8189 8.8189 8.8419 8.8419 9.0534 9.0534 9.0830 9.0830 12.0428 12.0428 12.0649 12.0649 12.3499 12.3499 12.3628 12.3628 13.2564 13.2564 13.2739 13.2739 14.0539 14.0539 14.0829 14.0829 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 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4838 PWs) bands (ev): -58.3602 -58.3602 -58.3429 -58.3429 -30.4665 -30.4665 -30.4187 -30.4187 -29.5405 -29.5405 -29.4482 -29.4482 -29.4372 -29.4372 -29.4217 -29.4217 -1.4667 -1.4667 -0.6542 -0.6542 6.8737 6.8737 6.9564 6.9564 7.5384 7.5384 8.3417 8.3417 8.8025 8.8025 9.0229 9.0229 11.2298 11.2298 12.6726 12.6726 12.7458 12.7458 12.9873 12.9873 13.1742 13.1742 13.2222 13.2222 14.1209 14.1209 14.4329 14.4329 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 0.9998 0.9998 0.0070 0.0070 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1498 ( 4835 PWs) bands (ev): -58.3571 -58.3571 -58.3454 -58.3454 -30.4585 -30.4585 -30.4247 -30.4247 -29.5274 -29.5274 -29.4598 -29.4598 -29.4378 -29.4378 -29.4248 -29.4248 -1.3570 -1.3570 -0.7835 -0.7835 6.6054 6.6054 6.9244 6.9244 7.9904 7.9904 8.4664 8.4664 8.8365 8.8365 8.9351 8.9351 11.4694 11.4694 12.2566 12.2566 12.5432 12.5432 12.9766 12.9766 13.2464 13.2464 13.6426 13.6426 13.8835 13.8835 14.3631 14.3631 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 0.0000 0.0000 k = 0.1250 0.3608-0.2996 ( 4836 PWs) bands (ev): -58.3513 -58.3513 -58.3513 -58.3513 -30.4408 -30.4408 -30.4406 -30.4406 -29.4944 -29.4944 -29.4943 -29.4943 -29.4319 -29.4319 -29.4315 -29.4315 -1.0810 -1.0810 -1.0788 -1.0788 6.6451 6.6451 6.6469 6.6469 8.5730 8.5730 8.5814 8.5814 8.7754 8.7754 8.7953 8.7953 11.8482 11.8482 11.8580 11.8580 12.6318 12.6318 12.6326 12.6326 13.4156 13.4156 13.4303 13.4303 14.0700 14.0700 14.0891 14.0891 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 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4842 PWs) bands (ev): -58.3602 -58.3602 -58.3424 -58.3424 -30.4685 -30.4685 -30.4222 -30.4222 -29.5417 -29.5417 -29.4537 -29.4537 -29.4395 -29.4395 -29.4271 -29.4271 -0.9160 -0.9160 -0.6533 -0.6533 5.9294 5.9294 7.2466 7.2466 7.6862 7.6862 8.2860 8.2860 8.3463 8.3463 8.6154 8.6154 11.2980 11.2980 12.4970 12.4970 12.9056 12.9056 13.0328 13.0328 13.1750 13.1750 13.4257 13.4257 13.7934 13.7934 14.4024 14.4024 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 0.9957 0.9957 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1498 ( 4833 PWs) bands (ev): -58.3566 -58.3566 -58.3447 -58.3447 -30.4607 -30.4607 -30.4279 -30.4279 -29.5287 -29.5287 -29.4626 -29.4626 -29.4425 -29.4425 -29.4301 -29.4301 -0.8731 -0.8731 -0.6867 -0.6867 5.9709 5.9709 6.7113 6.7113 8.0687 8.0687 8.3987 8.3987 8.4663 8.4663 8.6136 8.6136 11.4283 11.4283 12.2918 12.2918 12.8646 12.8646 13.2062 13.2062 13.3014 13.3014 13.4718 13.4718 13.6289 13.6289 14.6123 14.6123 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2996 ( 4834 PWs) bands (ev): -58.3508 -58.3508 -58.3508 -58.3508 -30.4435 -30.4435 -30.4433 -30.4433 -29.4959 -29.4959 -29.4958 -29.4958 -29.4375 -29.4375 -29.4370 -29.4370 -0.7769 -0.7769 -0.7733 -0.7733 6.1960 6.1960 6.1991 6.1991 8.3742 8.3742 8.3960 8.3960 8.5776 8.5776 8.5871 8.5871 11.8367 11.8367 11.8425 11.8425 13.0799 13.0799 13.0839 13.0839 13.3473 13.3473 13.3497 13.3497 14.0134 14.0134 14.0220 14.0220 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 0.8775 0.8775 0.8421 0.8421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4835 PWs) bands (ev): -58.3596 -58.3596 -58.3418 -58.3418 -30.4684 -30.4684 -30.4221 -30.4221 -29.5414 -29.5414 -29.4514 -29.4514 -29.4416 -29.4416 -29.4274 -29.4274 -0.9725 -0.9725 -0.6022 -0.6022 6.4114 6.4114 7.1457 7.1457 7.5849 7.5849 7.6719 7.6719 8.3936 8.3936 8.5825 8.5825 11.7470 11.7470 12.6974 12.6974 12.8411 12.8411 12.8807 12.8807 13.1553 13.1553 13.4562 13.4562 13.8638 13.8638 14.5204 14.5204 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 0.0274 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1498 ( 4827 PWs) bands (ev): -58.3565 -58.3565 -58.3439 -58.3439 -30.4606 -30.4606 -30.4278 -30.4278 -29.5283 -29.5283 -29.4611 -29.4611 -29.4439 -29.4439 -29.4302 -29.4302 -0.9163 -0.9163 -0.6540 -0.6540 6.4282 6.4282 6.7484 6.7484 7.7061 7.7061 8.0540 8.0540 8.4612 8.4612 8.5024 8.5024 11.9284 11.9284 12.2794 12.2794 12.6031 12.6031 13.2024 13.2024 13.3294 13.3294 13.4364 13.4364 13.6413 13.6413 14.3031 14.3031 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2996 ( 4810 PWs) bands (ev): -58.3489 -58.3489 -58.3489 -58.3489 -30.4433 -30.4433 -30.4429 -30.4429 -29.4952 -29.4952 -29.4950 -29.4950 -29.4378 -29.4378 -29.4370 -29.4370 -0.7853 -0.7853 -0.7804 -0.7804 6.4850 6.4850 6.4880 6.4880 7.9595 7.9595 7.9802 7.9802 8.5495 8.5495 8.5527 8.5527 12.0671 12.0671 12.0714 12.0714 12.8396 12.8396 12.8481 12.8481 13.3214 13.3214 13.3388 13.3388 13.9161 13.9161 13.9335 13.9335 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 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4828 PWs) bands (ev): -58.3589 -58.3589 -58.3412 -58.3412 -30.4692 -30.4692 -30.4234 -30.4234 -29.5416 -29.5416 -29.4523 -29.4523 -29.4437 -29.4437 -29.4296 -29.4296 -0.6771 -0.6771 -0.6411 -0.6411 6.1433 6.1433 7.0371 7.0371 7.3195 7.3195 8.0818 8.0818 8.1023 8.1023 8.4863 8.4863 12.0170 12.0170 12.6687 12.6687 12.8607 12.8607 12.9084 12.9084 12.9252 12.9252 13.5787 13.5787 13.8350 13.8350 14.6413 14.6413 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 0.0000 0.0000 k = 0.2500 0.5774 0.1498 ( 4818 PWs) bands (ev): -58.3560 -58.3560 -58.3425 -58.3425 -30.4614 -30.4614 -30.4291 -30.4291 -29.5285 -29.5285 -29.4610 -29.4610 -29.4470 -29.4470 -29.4324 -29.4324 -0.6682 -0.6682 -0.6421 -0.6421 6.2706 6.2706 6.8196 6.8196 7.2781 7.2781 8.1084 8.1084 8.2975 8.2975 8.3695 8.3695 12.0897 12.0897 12.4400 12.4400 12.6747 12.6747 13.0882 13.0882 13.3062 13.3062 13.3914 13.3914 13.6788 13.6788 14.2374 14.2374 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 0.7961 0.7961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2996 ( 4788 PWs) bands (ev): -58.3470 -58.3470 -58.3470 -58.3470 -30.4442 -30.4442 -30.4437 -30.4437 -29.4953 -29.4953 -29.4950 -29.4950 -29.4401 -29.4401 -29.4392 -29.4392 -0.6544 -0.6544 -0.6480 -0.6480 6.5123 6.5123 6.5145 6.5145 7.5588 7.5588 7.5856 7.5856 8.4729 8.4729 8.4790 8.4790 12.1960 12.1960 12.1981 12.1981 12.9406 12.9406 12.9452 12.9452 13.3927 13.3927 13.3935 13.3935 13.7627 13.7627 13.7787 13.7787 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 0.0000 0.0000 the Fermi energy is 13.1067 ev ! total energy = -384.50836036 Ry Harris-Foulkes estimate = -384.50836036 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -171.06003672 Ry hartree contribution = 102.58352470 Ry xc contribution = -49.82262350 Ry ewald contribution = -266.20899555 Ry smearing contrib. (-TS) = -0.00022930 Ry convergence has been achieved in 11 iterations Writing output data file CrS.save init_run : 1.00s CPU 1.18s WALL ( 1 calls) electrons : 34.63s CPU 35.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.91s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.02s CPU 30.95s WALL ( 11 calls) sum_band : 4.02s CPU 4.07s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.58s CPU 0.58s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 690 calls) cegterg : 28.24s CPU 28.68s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.70s WALL ( 330 calls) addusdens : 0.17s CPU 0.17s WALL ( 11 calls) Called by *egterg: h_psi : 17.46s CPU 17.78s WALL ( 1526 calls) s_psi : 0.84s CPU 0.84s WALL ( 1526 calls) g_psi : 0.05s CPU 0.05s WALL ( 1166 calls) cdiaghg : 7.68s CPU 7.75s WALL ( 1496 calls) cegterg:over : 0.86s CPU 0.95s WALL ( 1166 calls) cegterg:upda : 0.91s CPU 0.90s WALL ( 1166 calls) cegterg:last : 0.32s CPU 0.27s WALL ( 331 calls) cdiaghg:chol : 0.44s CPU 0.45s WALL ( 1496 calls) cdiaghg:inve : 0.28s CPU 0.27s WALL ( 1496 calls) cdiaghg:para : 0.43s CPU 0.44s WALL ( 2992 calls) Called by h_psi: h_psi:vloc : 14.70s CPU 15.01s WALL ( 1526 calls) h_psi:vnl : 2.68s CPU 2.71s WALL ( 1526 calls) add_vuspsi : 1.43s CPU 1.42s WALL ( 1526 calls) General routines calbec : 1.66s CPU 1.65s WALL ( 1856 calls) fft : 0.04s CPU 0.04s WALL ( 224 calls) fftw : 16.34s CPU 16.71s WALL ( 213448 calls) Parallel routines fft_scatter : 6.20s CPU 6.21s WALL ( 213672 calls) PWSCF : 37.94s CPU 42.52s WALL This run was terminated on: 17:36:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=