Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 1 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 28 18 5 2628 1292 197 Max 29 19 6 2643 1308 210 Sum 1039 649 187 94969 46765 7385 bravais-lattice index = 14 lattice parameter (alat) = 6.8238 a.u. unit-cell volume = 976.7927 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 6.823801 celldm(2)= 1.000000 celldm(3)= 3.549709 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 3.549709 ) 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 0.281713 ) 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) Zr 4.00 91.22400 Zr( 1.00) N 5.00 14.00670 N( 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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 ) ( 1.7748546 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0939044), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0939044), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0939044), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0939044), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0939044), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0939044), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0939044), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0939044), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0939044), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0939044), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 94969 G-vectors FFT dimensions: ( 40, 40, 144) Smooth grid: 46765 G-vectors FFT dimensions: ( 32, 32, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 374, 58) NL pseudopotentials 0.54 Mb ( 187, 188) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2637) G-vector shells 0.01 Mb ( 1333) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 374, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.33 Mb ( 188, 2, 58) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 47.99125, renormalised to 48.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 5.8 secs total energy = -161.64815311 Ry Harris-Foulkes estimate = -164.68763485 Ry estimated scf accuracy < 3.95282405 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-03, avg # of iterations = 4.5 total cpu time spent up to now is 9.8 secs total energy = -161.35250098 Ry Harris-Foulkes estimate = -166.29071146 Ry estimated scf accuracy < 12.94179597 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-03, avg # of iterations = 3.3 total cpu time spent up to now is 13.2 secs total energy = -163.70446925 Ry Harris-Foulkes estimate = -163.75931291 Ry estimated scf accuracy < 0.15936489 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.0 secs total energy = -163.73012505 Ry Harris-Foulkes estimate = -163.74243380 Ry estimated scf accuracy < 0.04050374 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-05, avg # of iterations = 3.5 total cpu time spent up to now is 18.5 secs total energy = -163.72892034 Ry Harris-Foulkes estimate = -163.73364215 Ry estimated scf accuracy < 0.01017398 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.12E-05, avg # of iterations = 7.8 total cpu time spent up to now is 23.4 secs total energy = -163.73324982 Ry Harris-Foulkes estimate = -163.73457557 Ry estimated scf accuracy < 0.00404583 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-06, avg # of iterations = 3.0 total cpu time spent up to now is 25.8 secs total energy = -163.73348018 Ry Harris-Foulkes estimate = -163.73366107 Ry estimated scf accuracy < 0.00051639 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 5.9 total cpu time spent up to now is 30.0 secs total energy = -163.73367635 Ry Harris-Foulkes estimate = -163.73368462 Ry estimated scf accuracy < 0.00001956 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 3.4 total cpu time spent up to now is 33.0 secs total energy = -163.73368046 Ry Harris-Foulkes estimate = -163.73368147 Ry estimated scf accuracy < 0.00000278 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 3.9 total cpu time spent up to now is 36.1 secs total energy = -163.73368110 Ry Harris-Foulkes estimate = -163.73368120 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 4.2 total cpu time spent up to now is 40.1 secs total energy = -163.73368119 Ry Harris-Foulkes estimate = -163.73368124 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 3.0 total cpu time spent up to now is 43.1 secs total energy = -163.73368121 Ry Harris-Foulkes estimate = -163.73368122 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 2.2 total cpu time spent up to now is 45.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5857 PWs) bands (ev): -5.8505 -5.8505 -5.4660 -5.4660 -5.2664 -5.2664 -4.8304 -4.8304 -3.3305 -3.3305 -3.3043 -3.3043 4.1915 4.1915 4.2004 4.2004 4.3604 4.3604 4.4173 4.4173 4.4251 4.4251 4.4867 4.4867 4.5005 4.5005 4.6896 4.6896 4.7054 4.7054 4.9985 4.9985 5.0409 5.0409 6.8039 6.8039 7.8586 7.8586 8.0243 8.0243 8.0942 8.0942 8.2691 8.2691 8.3464 8.3464 9.1423 9.1423 10.7500 10.7500 10.7847 10.7847 10.7936 10.7936 11.0950 11.0950 11.1334 11.1334 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 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 0.0939 ( 5874 PWs) bands (ev): -5.7910 -5.7910 -5.6284 -5.6284 -5.0911 -5.0911 -4.9027 -4.9027 -3.3240 -3.3240 -3.3109 -3.3109 4.2277 4.2277 4.2353 4.2353 4.3233 4.3233 4.3280 4.3280 4.4170 4.4170 4.5781 4.5781 4.5861 4.5861 4.6220 4.6220 4.6599 4.6599 4.6745 4.6745 5.6226 5.6226 6.3368 6.3368 8.0825 8.0825 8.1546 8.1546 8.2005 8.2005 8.2805 8.2805 8.2920 8.2920 8.8757 8.8757 10.8222 10.8222 10.8670 10.8670 10.8863 10.8864 11.0036 11.0036 11.0347 11.0347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5855 PWs) bands (ev): -5.6887 -5.6887 -5.3425 -5.3425 -5.1228 -5.1228 -4.7429 -4.7429 -3.3483 -3.3483 -3.3037 -3.3037 3.8581 3.8581 4.0944 4.0944 4.2478 4.2478 4.3770 4.3770 4.3888 4.3888 4.5927 4.5927 4.6611 4.6611 4.7453 4.7453 4.9716 4.9716 5.0498 5.0498 5.6976 5.6976 6.8810 6.8810 7.1452 7.1452 7.4332 7.4332 7.7309 7.7309 8.0768 8.0768 8.1952 8.1952 8.7943 8.7943 10.9114 10.9114 11.0225 11.0225 11.0946 11.0946 11.2611 11.2611 11.4568 11.4569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0939 ( 5839 PWs) bands (ev): -5.6333 -5.6333 -5.4834 -5.4834 -4.9732 -4.9732 -4.8065 -4.8065 -3.3375 -3.3375 -3.3152 -3.3152 3.8979 3.8979 4.0029 4.0029 4.3248 4.3248 4.3795 4.3795 4.4197 4.4197 4.5121 4.5121 4.7024 4.7024 4.8290 4.8290 4.8791 4.8791 4.9311 4.9311 5.9976 5.9976 6.5238 6.5238 7.2858 7.2858 7.4369 7.4369 7.8139 7.8139 7.9884 7.9884 8.3282 8.3282 8.6352 8.6352 10.9650 10.9650 11.0556 11.0556 11.1289 11.1289 11.2492 11.2492 11.4665 11.4666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5835 PWs) bands (ev): -5.2790 -5.2790 -5.0431 -5.0431 -4.7775 -4.7775 -4.5536 -4.5536 -3.3718 -3.3718 -3.2940 -3.2940 3.4658 3.4658 3.8255 3.8255 4.0132 4.0132 4.5822 4.5822 4.6490 4.6490 4.8810 4.8810 5.0566 5.0566 5.1717 5.1717 5.4188 5.4188 5.4764 5.4764 5.7022 5.7022 6.2020 6.2020 6.2940 6.2940 7.1472 7.1472 7.3421 7.3421 7.6360 7.6360 7.9695 7.9695 8.3217 8.3217 10.6345 10.6345 11.4737 11.4737 11.5493 11.5493 11.6773 11.6773 11.9171 11.9171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0939 ( 5832 PWs) bands (ev): -5.2366 -5.2366 -5.1277 -5.1277 -4.6956 -4.6956 -4.5927 -4.5927 -3.3528 -3.3528 -3.3139 -3.3139 3.5307 3.5307 3.6911 3.6911 4.1544 4.1544 4.3767 4.3767 4.8502 4.8502 4.9161 4.9161 4.9992 4.9992 5.0738 5.0738 5.4964 5.4964 5.5726 5.5726 5.6334 5.6334 5.8450 5.8450 6.7605 6.7605 7.2051 7.2051 7.2732 7.2732 7.5130 7.5130 7.9998 7.9998 8.2012 8.2012 10.8041 10.8041 11.2020 11.2020 11.6256 11.6256 11.7571 11.7571 12.1948 12.1948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5846 PWs) bands (ev): -4.8385 -4.8385 -4.7374 -4.7374 -4.4777 -4.4777 -4.4101 -4.4101 -3.3174 -3.3174 -3.2540 -3.2540 3.4226 3.4226 3.5123 3.5123 3.9984 3.9984 4.4019 4.4019 4.7023 4.7023 4.9575 4.9575 5.4558 5.4558 5.5060 5.5060 5.5844 5.5844 5.8517 5.8517 5.8782 5.8782 6.2400 6.2400 6.6181 6.6181 6.7086 6.7086 7.2993 7.2993 7.3466 7.3466 7.7712 7.7712 8.0101 8.0101 10.5950 10.5950 11.6385 11.6385 11.7119 11.7120 11.8010 11.8011 11.8717 11.8717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0939 ( 5817 PWs) bands (ev): -4.8169 -4.8169 -4.7673 -4.7673 -4.4565 -4.4565 -4.4237 -4.4237 -3.3013 -3.3013 -3.2696 -3.2696 3.4531 3.4531 3.5004 3.5004 4.0509 4.0509 4.2428 4.2428 4.8287 4.8287 4.9648 4.9648 5.4360 5.4360 5.4659 5.4659 5.5055 5.5055 5.5539 5.5539 6.2914 6.2914 6.4314 6.4314 6.5044 6.5044 6.9432 6.9432 7.1413 7.1413 7.1944 7.1944 7.7530 7.7530 7.9423 7.9423 10.7577 10.7577 11.1736 11.1736 11.7304 11.7305 11.8075 11.8075 12.3001 12.3001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5826 PWs) bands (ev): -4.6397 -4.6397 -4.6010 -4.6010 -4.4000 -4.4000 -4.3752 -4.3752 -3.2357 -3.2357 -3.2257 -3.2257 3.0531 3.0531 3.6760 3.6760 4.0672 4.0672 4.2039 4.2039 4.9074 4.9074 5.0157 5.0157 5.2994 5.2994 5.6845 5.6845 5.7405 5.7405 5.8198 5.8198 6.0505 6.0505 6.5277 6.5277 6.6501 6.6501 7.1005 7.1005 7.2137 7.2137 7.5841 7.5841 7.6213 7.6213 7.7195 7.7195 10.7091 10.7091 11.1223 11.1223 11.4513 11.4514 11.5538 11.5538 11.7929 11.7930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0939 ( 5830 PWs) bands (ev): -4.6305 -4.6305 -4.6112 -4.6112 -4.3933 -4.3933 -4.3810 -4.3810 -3.2331 -3.2331 -3.2281 -3.2281 3.1652 3.1652 3.4481 3.4481 4.2038 4.2038 4.2323 4.2323 4.8140 4.8140 4.8963 4.8963 5.4280 5.4280 5.6311 5.6311 5.7598 5.7598 5.7987 5.7987 6.3816 6.3816 6.5570 6.5570 6.6178 6.6178 7.0889 7.0889 7.1342 7.1342 7.1883 7.1883 7.7021 7.7021 7.8441 7.8441 10.8338 10.8338 11.1691 11.1691 11.1738 11.1738 11.3177 11.3177 11.9820 11.9820 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 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 ( 5833 PWs) bands (ev): -5.4019 -5.4019 -5.1306 -5.1306 -4.8773 -4.8773 -4.6048 -4.6048 -3.3684 -3.3684 -3.2979 -3.2979 3.5594 3.5594 3.8288 3.8288 4.1799 4.1799 4.4639 4.4639 4.5753 4.5753 4.7274 4.7274 5.0334 5.0334 5.1472 5.1472 5.1593 5.1593 5.4292 5.4292 5.8681 5.8681 6.1380 6.1380 6.4129 6.4129 7.2157 7.2157 7.3903 7.3903 7.8003 7.8003 8.2320 8.2320 8.2863 8.2863 10.7815 10.7815 10.8829 10.8829 11.5341 11.5342 12.0336 12.0339 12.0770 12.0780 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 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 0.0939 ( 5845 PWs) bands (ev): -5.3551 -5.3551 -5.2323 -5.2323 -4.7750 -4.7750 -4.6516 -4.6516 -3.3513 -3.3513 -3.3160 -3.3160 3.6214 3.6214 3.7558 3.7558 4.2189 4.2189 4.3305 4.3305 4.7431 4.7431 4.7736 4.7736 4.9425 4.9425 5.0265 5.0265 5.2445 5.2445 5.3779 5.3779 5.9481 5.9481 6.0451 6.0451 6.7013 6.7013 7.0989 7.0989 7.3649 7.3649 7.5791 7.5791 8.3017 8.3017 8.3548 8.3548 10.8792 10.8792 10.9326 10.9326 11.5771 11.5771 11.7605 11.7605 11.9071 11.9071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5823 PWs) bands (ev): -4.9725 -4.9725 -4.8264 -4.8264 -4.5558 -4.5558 -4.4429 -4.4429 -3.3420 -3.3420 -3.2646 -3.2646 3.5486 3.5486 3.8457 3.8457 3.8817 3.8817 4.5877 4.5877 4.6548 4.6548 4.9670 4.9670 5.0907 5.0907 5.4167 5.4167 5.4794 5.4794 5.4909 5.4909 5.9806 5.9806 6.1555 6.1555 6.2557 6.2557 6.7696 6.7696 7.2352 7.2352 7.4953 7.4953 7.7985 7.7985 8.1542 8.1542 10.7317 10.7317 10.9049 10.9049 11.8842 11.8842 12.0086 12.0086 12.2474 12.2474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0939 ( 5832 PWs) bands (ev): -4.9432 -4.9432 -4.8726 -4.8726 -4.5181 -4.5181 -4.4638 -4.4638 -3.3225 -3.3225 -3.2838 -3.2838 3.5874 3.5874 3.6997 3.6997 4.0824 4.0824 4.3739 4.3739 4.7901 4.7901 4.9863 4.9863 5.1746 5.1746 5.3209 5.3209 5.3540 5.3540 5.4225 5.4225 6.0265 6.0265 6.1938 6.1938 6.4840 6.4840 6.7517 6.7517 7.2440 7.2440 7.3594 7.3594 7.8856 7.8856 8.0315 8.0315 10.8108 10.8108 10.9234 10.9234 11.8447 11.8447 11.8865 11.8865 12.1966 12.1967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5823 PWs) bands (ev): -4.6459 -4.6459 -4.5965 -4.5965 -4.4005 -4.4005 -4.3699 -4.3699 -3.2312 -3.2312 -3.2030 -3.2030 3.2803 3.2803 3.8104 3.8104 4.1488 4.1488 4.2344 4.2344 4.8521 4.8521 4.9787 4.9787 5.2545 5.2545 5.5817 5.5817 5.7096 5.7096 5.7221 5.7221 5.8324 5.8324 6.0870 6.0870 6.7646 6.7646 7.1262 7.1262 7.2076 7.2076 7.2667 7.2667 7.6036 7.6036 8.0004 8.0004 10.4259 10.4259 10.4329 10.4329 11.4560 11.4560 11.7489 11.7489 11.7762 11.7762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0939 ( 5833 PWs) bands (ev): -4.6346 -4.6346 -4.6098 -4.6098 -4.3922 -4.3922 -4.3765 -4.3765 -3.2244 -3.2244 -3.2095 -3.2095 3.3809 3.3809 3.6255 3.6255 4.2328 4.2328 4.2897 4.2897 4.7264 4.7264 4.8626 4.8626 5.4107 5.4107 5.5698 5.5698 5.7539 5.7539 5.8048 5.8048 5.8216 5.8216 6.0532 6.0532 6.8350 6.8350 7.0494 7.0494 7.2203 7.2203 7.3542 7.3542 7.5932 7.5932 7.8230 7.8230 10.4221 10.4221 10.4359 10.4359 11.4650 11.4650 11.6011 11.6011 11.9746 11.9747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5822 PWs) bands (ev): -4.6518 -4.6518 -4.5920 -4.5920 -4.4013 -4.4013 -4.3646 -4.3646 -3.2213 -3.2213 -3.1857 -3.1857 3.8145 3.8145 3.9149 3.9149 4.0394 4.0394 4.1672 4.1672 4.8014 4.8014 4.8613 4.8613 5.2319 5.2319 5.3027 5.3027 5.6686 5.6686 5.7738 5.7738 5.9069 5.9069 5.9469 5.9469 6.4041 6.4041 6.7281 6.7281 7.1775 7.1775 7.5674 7.5674 7.5937 7.5937 8.1201 8.1201 10.1036 10.1036 10.2277 10.2277 11.2161 11.2161 11.7491 11.7491 11.7627 11.7627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0939 ( 5829 PWs) bands (ev): -4.6387 -4.6387 -4.6083 -4.6083 -4.3913 -4.3913 -4.3717 -4.3717 -3.2128 -3.2128 -3.1939 -3.1939 3.8190 3.8190 3.8567 3.8567 4.2061 4.2061 4.2897 4.2897 4.5602 4.5602 4.6031 4.6031 5.2791 5.2791 5.4170 5.4170 5.6033 5.6033 5.8164 5.8164 6.0315 6.0315 6.1334 6.1334 6.4146 6.4146 6.5997 6.5997 7.2542 7.2542 7.3866 7.3866 7.7404 7.7404 7.9572 7.9572 10.1302 10.1302 10.1935 10.1935 11.2950 11.2950 11.4799 11.4799 12.0537 12.0537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5822 PWs) bands (ev): -4.5003 -4.5003 -4.4719 -4.4719 -4.3854 -4.3854 -4.3609 -4.3609 -3.1361 -3.1361 -3.1250 -3.1250 3.4773 3.4773 3.8937 3.8937 4.4526 4.4526 4.6831 4.6831 4.7900 4.7900 5.0124 5.0124 5.1059 5.1059 5.3011 5.3011 5.4413 5.4413 5.4975 5.4975 6.0366 6.0366 6.1351 6.1351 6.1515 6.1515 6.4491 6.4491 7.5314 7.5314 7.6433 7.6433 7.7956 7.7956 7.9372 7.9372 9.5038 9.5038 9.8668 9.8668 10.5572 10.5572 11.3933 11.3933 11.7577 11.7577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0939 ( 5822 PWs) bands (ev): -4.4952 -4.4952 -4.4780 -4.4780 -4.3803 -4.3803 -4.3651 -4.3651 -3.1361 -3.1361 -3.1250 -3.1250 3.5900 3.5900 3.8215 3.8215 4.4350 4.4350 4.5893 4.5893 4.6705 4.6705 4.7906 4.7906 5.2758 5.2758 5.3564 5.3564 5.5653 5.5653 5.7803 5.7803 6.0011 6.0011 6.1032 6.1032 6.1709 6.1709 6.3658 6.3658 7.5657 7.5657 7.6658 7.6658 7.7295 7.7295 7.7925 7.7925 9.5717 9.5717 9.7466 9.7466 10.7474 10.7474 11.1136 11.1136 12.0484 12.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3108 ev ! total energy = -163.73368121 Ry Harris-Foulkes estimate = -163.73368121 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.36058007 Ry hartree contribution = 27.96785055 Ry xc contribution = -59.51736307 Ry ewald contribution = -140.54474876 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Zr2SN2.save init_run : 1.62s CPU 1.70s WALL ( 1 calls) electrons : 41.78s CPU 42.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.41s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.09s CPU 36.70s WALL ( 13 calls) sum_band : 4.82s CPU 4.87s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.76s CPU 0.78s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.16s WALL ( 540 calls) cegterg : 34.35s CPU 34.89s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.70s WALL ( 260 calls) addusdens : 0.54s CPU 0.56s WALL ( 13 calls) Called by *egterg: h_psi : 20.16s CPU 20.50s WALL ( 1280 calls) s_psi : 1.36s CPU 1.42s WALL ( 1280 calls) g_psi : 0.07s CPU 0.07s WALL ( 1000 calls) cdiaghg : 9.74s CPU 9.74s WALL ( 1260 calls) cegterg:over : 1.60s CPU 1.57s WALL ( 1000 calls) cegterg:upda : 1.32s CPU 1.39s WALL ( 1000 calls) cegterg:last : 0.37s CPU 0.40s WALL ( 265 calls) cdiaghg:chol : 0.59s CPU 0.57s WALL ( 1260 calls) cdiaghg:inve : 0.37s CPU 0.38s WALL ( 1260 calls) cdiaghg:para : 0.60s CPU 0.63s WALL ( 2520 calls) Called by h_psi: h_psi:vloc : 16.17s CPU 16.49s WALL ( 1280 calls) h_psi:vnl : 3.88s CPU 3.93s WALL ( 1280 calls) add_vuspsi : 1.92s CPU 1.89s WALL ( 1280 calls) General routines calbec : 2.61s CPU 2.65s WALL ( 1540 calls) fft : 0.13s CPU 0.13s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 17.30s CPU 17.63s WALL ( 219360 calls) interpolate : 0.04s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 7.40s CPU 7.51s WALL ( 219886 calls) PWSCF : 45.89s CPU 47.43s WALL This run was terminated on: 20:54:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=