Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34:54 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 36 36 10 1437 1437 216 Max 38 38 11 1442 1442 221 Sum 1333 1333 379 51827 51827 7813 bravais-lattice index = 14 lattice parameter (alat) = 7.7630 a.u. unit-cell volume = 536.5212 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 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)= 7.762994 celldm(2)= 1.000000 celldm(3)= 1.324245 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 1.324245 ) 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 0.755147 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -0.6621227 ) 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 ) ( 0.6621227 ) 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 ) ( -0.6621227 ) 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 ) ( -0.6621227 ) 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 ) ( 0.6621227 ) 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 ) ( 0.6621227 ) 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 ) ( 0.6621227 ) 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 ) ( -0.6621227 ) 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 ) ( 0.6621227 ) 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 ) ( 0.6621227 ) 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 ) ( -0.6621227 ) 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 ) ( -0.6621227 ) 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 = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1510294), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3020588), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1510294), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3020588), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1510294), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3020588), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1510294), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3020588), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1510294), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3020588), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1510294), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3020588), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1510294), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3020588), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1510294), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3020588), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1510294), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3020588), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1510294), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3020588), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 51827 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 398, 46) NL pseudopotentials 0.41 Mb ( 199, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1439) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 398, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 37.99600, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 6.5 secs total energy = -380.46124451 Ry Harris-Foulkes estimate = -382.82120743 Ry estimated scf accuracy < 2.86366028 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-03, avg # of iterations = 4.5 total cpu time spent up to now is 11.9 secs total energy = -377.30561750 Ry Harris-Foulkes estimate = -387.95600659 Ry estimated scf accuracy < 43.53205960 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-03, avg # of iterations = 3.7 total cpu time spent up to now is 16.3 secs total energy = -382.26600377 Ry Harris-Foulkes estimate = -382.31997064 Ry estimated scf accuracy < 0.22107110 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-04, avg # of iterations = 2.1 total cpu time spent up to now is 19.4 secs total energy = -382.28403661 Ry Harris-Foulkes estimate = -382.29077688 Ry estimated scf accuracy < 0.02656998 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-05, avg # of iterations = 4.1 total cpu time spent up to now is 23.3 secs total energy = -382.29234434 Ry Harris-Foulkes estimate = -382.29313689 Ry estimated scf accuracy < 0.00492218 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 1.5 total cpu time spent up to now is 26.1 secs total energy = -382.29208610 Ry Harris-Foulkes estimate = -382.29257405 Ry estimated scf accuracy < 0.00166374 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-06, avg # of iterations = 3.4 total cpu time spent up to now is 29.7 secs total energy = -382.29249489 Ry Harris-Foulkes estimate = -382.29256688 Ry estimated scf accuracy < 0.00034082 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 32.7 secs total energy = -382.29251386 Ry Harris-Foulkes estimate = -382.29252066 Ry estimated scf accuracy < 0.00004435 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 4.3 total cpu time spent up to now is 36.5 secs total energy = -382.29252562 Ry Harris-Foulkes estimate = -382.29252556 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 5.0 total cpu time spent up to now is 41.8 secs total energy = -382.29252563 Ry Harris-Foulkes estimate = -382.29252589 Ry estimated scf accuracy < 0.00000111 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 4.0 total cpu time spent up to now is 45.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6497 PWs) bands (ev): -60.2756 -60.2756 -60.2459 -60.2459 -32.3900 -32.3900 -32.3094 -32.3094 -31.4710 -31.4710 -31.3508 -31.3508 -31.3202 -31.3202 -31.3106 -31.3106 -0.9111 -0.9111 2.6292 2.6292 5.5221 5.5221 7.5702 7.5702 7.7831 7.7831 8.8976 8.8976 9.6480 9.6480 9.6504 9.6504 10.3596 10.3596 10.4074 10.4074 11.3164 11.3164 11.5365 11.5365 11.5709 11.5709 11.8912 11.8912 13.1794 13.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1510 ( 6455 PWs) bands (ev): -60.2704 -60.2704 -60.2468 -60.2468 -32.3803 -32.3803 -32.3150 -32.3150 -31.4575 -31.4575 -31.3474 -31.3474 -31.3275 -31.3275 -31.3227 -31.3227 -0.7163 -0.7163 1.8993 1.8993 6.4663 6.4663 7.7368 7.7368 7.9391 7.9391 9.0528 9.0528 9.7667 9.7667 9.7709 9.7709 9.7793 9.7793 9.9045 9.9045 11.0160 11.0160 11.0791 11.0791 12.2989 12.2989 12.5534 12.5534 12.7413 12.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3021 ( 6432 PWs) bands (ev): -60.2612 -60.2612 -60.2533 -60.2533 -32.3571 -32.3571 -32.3321 -32.3321 -31.4206 -31.4206 -31.3707 -31.3707 -31.3395 -31.3395 -31.3303 -31.3303 -0.1428 -0.1428 0.7705 0.7705 8.0003 8.0003 8.3288 8.3288 8.3909 8.3909 8.8573 8.8573 9.0877 9.0877 9.2220 9.2220 10.1072 10.1072 10.1084 10.1084 10.5738 10.5738 10.5799 10.5799 11.7222 11.7222 11.7492 11.7492 13.4675 13.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6469 PWs) bands (ev): -60.2743 -60.2743 -60.2443 -60.2443 -32.3899 -32.3899 -32.3096 -32.3096 -31.4707 -31.4707 -31.3510 -31.3510 -31.3204 -31.3204 -31.3107 -31.3107 -0.7395 -0.7395 2.5861 2.5861 5.7244 5.7244 7.5602 7.5602 7.7964 7.7964 8.7461 8.7461 9.3321 9.3321 9.4543 9.4543 10.1023 10.1023 10.4544 10.4544 11.0300 11.0300 11.5190 11.5190 11.5532 11.5532 11.5801 11.5801 13.0752 13.0752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1510 ( 6472 PWs) bands (ev): -60.2718 -60.2718 -60.2474 -60.2474 -32.3804 -32.3804 -32.3156 -32.3156 -31.4576 -31.4576 -31.3483 -31.3483 -31.3279 -31.3279 -31.3233 -31.3233 -0.5490 -0.5490 1.9479 1.9479 6.4159 6.4159 7.7925 7.7925 8.0086 8.0086 8.8500 8.8500 9.1934 9.1934 9.4199 9.4199 9.8505 9.8505 10.1393 10.1393 10.9357 10.9357 11.0355 11.0355 11.9907 11.9907 12.3927 12.3927 12.5792 12.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3021 ( 6456 PWs) bands (ev): -60.2636 -60.2636 -60.2539 -60.2539 -32.3574 -32.3574 -32.3327 -32.3327 -31.4207 -31.4207 -31.3711 -31.3711 -31.3406 -31.3406 -31.3309 -31.3309 0.0100 0.0100 0.8908 0.8908 7.4312 7.4312 8.2842 8.2842 8.2971 8.2971 8.8128 8.8128 8.9176 8.9176 9.2612 9.2612 10.0642 10.0642 10.1798 10.1798 10.5230 10.5230 10.5858 10.5858 11.8864 11.8864 12.1543 12.1543 12.9251 12.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6485 PWs) bands (ev): -60.2751 -60.2751 -60.2454 -60.2454 -32.3903 -32.3903 -32.3106 -32.3106 -31.4711 -31.4711 -31.3530 -31.3530 -31.3216 -31.3216 -31.3108 -31.3108 -0.2451 -0.2451 2.4308 2.4308 6.3009 6.3009 7.1671 7.1671 7.8624 7.8624 8.1769 8.1769 9.0226 9.0226 9.0992 9.0992 9.5446 9.5446 10.6148 10.6148 10.6240 10.6240 11.1414 11.1414 11.4717 11.4717 11.5559 11.5559 12.5899 12.5899 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 0.9989 0.9989 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1510 ( 6475 PWs) bands (ev): -60.2715 -60.2715 -60.2480 -60.2480 -32.3808 -32.3808 -32.3164 -32.3164 -31.4578 -31.4578 -31.3499 -31.3499 -31.3280 -31.3280 -31.3246 -31.3246 -0.0693 -0.0693 2.0271 2.0271 6.2715 6.2715 7.5879 7.5879 7.9601 7.9601 8.3227 8.3227 8.9737 8.9737 9.0498 9.0498 9.6393 9.6393 10.4138 10.4138 10.6700 10.6700 10.9527 10.9527 11.5118 11.5118 12.0044 12.0044 12.3728 12.3728 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 0.9392 0.9392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3021 ( 6464 PWs) bands (ev): -60.2638 -60.2638 -60.2544 -60.2544 -32.3579 -32.3579 -32.3334 -32.3334 -31.4209 -31.4209 -31.3714 -31.3714 -31.3420 -31.3420 -31.3323 -31.3323 0.4387 0.4387 1.2050 1.2050 6.5912 6.5912 7.1930 7.1930 8.2926 8.2926 8.7133 8.7133 9.0759 9.0759 9.2724 9.2724 9.9488 9.9488 10.3662 10.3662 10.4300 10.4300 10.6372 10.6372 11.7092 11.7092 12.0175 12.0175 12.5858 12.5858 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 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6493 PWs) bands (ev): -60.2753 -60.2753 -60.2461 -60.2461 -32.3905 -32.3905 -32.3115 -32.3115 -31.4712 -31.4712 -31.3546 -31.3546 -31.3228 -31.3228 -31.3112 -31.3112 0.4925 0.4925 2.0824 2.0824 6.1342 6.1342 7.1895 7.1895 8.0071 8.0071 8.1449 8.1449 8.7200 8.7200 8.9400 8.9400 8.9850 8.9850 10.4011 10.4011 10.7018 10.7018 10.8068 10.8068 11.4210 11.4210 11.5545 11.5545 11.6774 11.6774 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 0.5987 0.5987 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1510 ( 6489 PWs) bands (ev): -60.2724 -60.2724 -60.2485 -60.2485 -32.3811 -32.3811 -32.3173 -32.3173 -31.4580 -31.4580 -31.3517 -31.3517 -31.3284 -31.3284 -31.3258 -31.3258 0.6348 0.6348 1.9443 1.9443 5.8394 5.8394 6.9418 6.9418 8.0791 8.0791 8.4129 8.4129 8.7448 8.7448 8.9808 8.9808 9.4355 9.4355 10.4382 10.4382 10.5778 10.5778 10.8747 10.8747 11.3091 11.3091 11.5209 11.5209 11.7299 11.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3021 ( 6484 PWs) bands (ev): -60.2653 -60.2653 -60.2550 -60.2550 -32.3584 -32.3584 -32.3343 -32.3343 -31.4212 -31.4212 -31.3720 -31.3720 -31.3436 -31.3436 -31.3337 -31.3337 1.0256 1.0256 1.5380 1.5380 5.7806 5.7806 6.2537 6.2537 8.2954 8.2954 8.5269 8.5269 8.9333 8.9333 9.3282 9.3282 9.9480 9.9480 10.4444 10.4444 10.5868 10.5868 10.7519 10.7519 11.1042 11.1042 11.2537 11.2537 12.2710 12.2710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0363 0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6480 PWs) bands (ev): -60.2748 -60.2748 -60.2452 -60.2452 -32.3905 -32.3905 -32.3118 -32.3118 -31.4712 -31.4712 -31.3552 -31.3552 -31.3230 -31.3230 -31.3113 -31.3113 1.1254 1.1254 1.6259 1.6259 5.6819 5.6819 7.9913 7.9913 8.0298 8.0298 8.2171 8.2171 8.3811 8.3811 8.7254 8.7254 8.8258 8.8258 10.3042 10.3042 10.5114 10.5114 10.8878 10.8878 11.1466 11.1466 11.4232 11.4232 11.5581 11.5581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1510 ( 6484 PWs) bands (ev): -60.2720 -60.2720 -60.2482 -60.2482 -32.3812 -32.3812 -32.3176 -32.3176 -31.4580 -31.4580 -31.3521 -31.3521 -31.3286 -31.3286 -31.3261 -31.3261 1.2128 1.2128 1.6427 1.6427 5.4937 5.4937 6.8979 6.8979 8.1470 8.1470 8.2897 8.2897 8.6440 8.6440 9.2044 9.2044 9.2821 9.2821 10.3905 10.3905 10.5619 10.5619 10.8974 10.8974 11.0894 11.0894 11.2771 11.2771 11.6458 11.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3021 ( 6484 PWs) bands (ev): -60.2656 -60.2656 -60.2545 -60.2545 -32.3585 -32.3585 -32.3346 -32.3346 -31.4212 -31.4212 -31.3722 -31.3722 -31.3442 -31.3442 -31.3341 -31.3341 1.4229 1.4229 1.6050 1.6050 5.3984 5.3984 5.8782 5.8782 8.2986 8.2986 8.4489 8.4489 8.8306 8.8306 9.2853 9.2853 10.0493 10.0493 10.6095 10.6095 10.6890 10.6890 10.7456 10.7456 10.8341 10.8341 10.9447 10.9447 12.0731 12.0731 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 0.9992 0.9992 0.7927 0.7927 0.0565 0.0565 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6477 PWs) bands (ev): -60.2743 -60.2743 -60.2452 -60.2452 -32.3902 -32.3902 -32.3102 -32.3102 -31.4710 -31.4710 -31.3524 -31.3524 -31.3213 -31.3213 -31.3106 -31.3106 -0.4062 -0.4062 2.4907 2.4907 6.1147 6.1147 7.4971 7.4971 7.7691 7.7691 8.1814 8.1814 8.9825 8.9825 9.2675 9.2675 9.6954 9.6954 10.5799 10.5799 10.6838 10.6838 11.3375 11.3375 11.4910 11.4910 11.5567 11.5567 12.8216 12.8216 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 0.9999 0.9999 0.8488 0.8488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1510 ( 6471 PWs) bands (ev): -60.2718 -60.2718 -60.2473 -60.2473 -32.3806 -32.3806 -32.3162 -32.3162 -31.4576 -31.4576 -31.3495 -31.3495 -31.3280 -31.3280 -31.3241 -31.3241 -0.2252 -0.2252 2.0137 2.0137 6.3486 6.3486 7.8186 7.8186 8.0730 8.0730 8.1426 8.1426 8.9501 8.9501 9.1151 9.1151 9.8113 9.8113 10.3240 10.3240 10.7483 10.7483 10.9884 10.9884 11.5943 11.5943 12.0531 12.0531 12.6094 12.6094 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 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3021 ( 6475 PWs) bands (ev): -60.2646 -60.2646 -60.2549 -60.2549 -32.3578 -32.3578 -32.3333 -32.3333 -31.4210 -31.4210 -31.3714 -31.3714 -31.3418 -31.3418 -31.3320 -31.3320 0.3013 0.3013 1.1092 1.1092 6.8630 6.8630 7.5333 7.5333 8.2181 8.2181 8.6750 8.6750 9.0971 9.0971 9.2312 9.2312 10.1318 10.1318 10.1732 10.1732 10.4961 10.4961 10.5994 10.5994 12.0192 12.0192 12.0975 12.0975 12.4746 12.4746 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6494 PWs) bands (ev): -60.2752 -60.2752 -60.2465 -60.2465 -32.3905 -32.3905 -32.3112 -32.3112 -31.4713 -31.4713 -31.3541 -31.3541 -31.3225 -31.3225 -31.3111 -31.3111 0.2128 0.2128 2.2649 2.2649 6.6594 6.6594 6.8892 6.8892 7.5909 7.5909 7.8255 7.8255 8.7985 8.7985 9.1642 9.1642 9.2759 9.2759 10.4834 10.4834 10.7819 10.7819 10.9851 10.9851 11.4479 11.4479 11.5438 11.5438 12.1663 12.1663 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 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1510 ( 6486 PWs) bands (ev): -60.2722 -60.2722 -60.2485 -60.2485 -32.3810 -32.3810 -32.3171 -32.3171 -31.4579 -31.4579 -31.3512 -31.3512 -31.3283 -31.3283 -31.3255 -31.3255 0.3704 0.3704 2.0274 2.0274 6.2140 6.2140 7.0040 7.0040 7.7512 7.7512 8.2740 8.2740 8.7582 8.7582 9.0757 9.0757 9.6219 9.6219 10.5113 10.5113 10.5662 10.5662 10.9213 10.9213 11.3623 11.3623 11.7609 11.7609 11.9560 11.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3021 ( 6479 PWs) bands (ev): -60.2638 -60.2638 -60.2558 -60.2558 -32.3584 -32.3584 -32.3339 -32.3339 -31.4213 -31.4213 -31.3716 -31.3716 -31.3430 -31.3430 -31.3335 -31.3335 0.8152 0.8152 1.4437 1.4437 6.1967 6.1967 6.6138 6.6138 7.9994 7.9994 8.3671 8.3671 9.1058 9.1058 9.2950 9.2950 10.0420 10.0420 10.3359 10.3359 10.5772 10.5772 10.7055 10.7055 11.3074 11.3074 11.5487 11.5487 12.0656 12.0656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5326 0.5326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6500 PWs) bands (ev): -60.2769 -60.2769 -60.2454 -60.2454 -32.3906 -32.3906 -32.3121 -32.3121 -31.4712 -31.4712 -31.3558 -31.3558 -31.3230 -31.3230 -31.3114 -31.3114 0.9692 0.9692 1.8418 1.8418 5.8077 5.8077 7.4951 7.4951 7.7364 7.7364 7.8845 7.8845 8.5676 8.5676 8.8330 8.8330 9.3338 9.3338 10.4275 10.4275 10.6234 10.6234 10.9698 10.9698 11.2998 11.2998 11.4360 11.4360 11.5450 11.5450 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1510 ( 6486 PWs) bands (ev): -60.2730 -60.2730 -60.2475 -60.2475 -32.3811 -32.3811 -32.3178 -32.3178 -31.4579 -31.4579 -31.3525 -31.3525 -31.3286 -31.3286 -31.3261 -31.3261 1.0769 1.0769 1.8085 1.8085 5.6797 5.6797 6.8397 6.8397 7.6028 7.6028 8.2282 8.2282 8.6840 8.6840 9.1839 9.1839 9.5396 9.5396 10.4683 10.4683 10.5724 10.5724 10.9763 10.9763 11.2025 11.2025 11.3078 11.3078 11.6112 11.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3021 ( 6481 PWs) bands (ev): -60.2652 -60.2652 -60.2545 -60.2545 -32.3585 -32.3585 -32.3346 -32.3346 -31.4212 -31.4212 -31.3721 -31.3721 -31.3442 -31.3442 -31.3341 -31.3341 1.3519 1.3519 1.6485 1.6485 5.6251 5.6251 6.0466 6.0466 7.8016 7.8016 8.1346 8.1346 9.0393 9.0393 9.2480 9.2480 10.0657 10.0657 10.4909 10.4909 10.6596 10.6596 10.8577 10.8577 10.9329 10.9329 11.0165 11.0165 11.8650 11.8650 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 0.9708 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6483 PWs) bands (ev): -60.2754 -60.2754 -60.2449 -60.2449 -32.3905 -32.3905 -32.3119 -32.3119 -31.4711 -31.4711 -31.3554 -31.3554 -31.3229 -31.3229 -31.3112 -31.3112 0.8674 0.8674 2.0061 2.0061 6.0159 6.0159 7.0220 7.0220 7.4623 7.4623 7.7018 7.7018 8.7464 8.7464 9.1110 9.1110 9.4445 9.4445 10.4582 10.4582 10.7956 10.7956 11.0032 11.0032 11.4428 11.4428 11.5160 11.5160 11.6954 11.6954 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1510 ( 6503 PWs) bands (ev): -60.2732 -60.2732 -60.2493 -60.2493 -32.3814 -32.3814 -32.3178 -32.3178 -31.4582 -31.4582 -31.3525 -31.3525 -31.3287 -31.3287 -31.3264 -31.3264 0.9862 0.9862 1.9286 1.9286 6.1231 6.1231 6.4263 6.4263 7.2441 7.2441 8.2099 8.2099 8.8473 8.8473 9.0740 9.0740 9.6458 9.6458 10.5053 10.5053 10.6158 10.6158 11.0158 11.0158 11.3141 11.3141 11.4508 11.4508 11.5881 11.5881 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3021 ( 6491 PWs) bands (ev): -60.2660 -60.2660 -60.2548 -60.2548 -32.3586 -32.3586 -32.3347 -32.3347 -31.4213 -31.4213 -31.3722 -31.3722 -31.3444 -31.3444 -31.3342 -31.3342 1.2997 1.2997 1.6730 1.6730 6.0465 6.0465 6.1469 6.1469 7.2672 7.2672 7.8910 7.8910 9.0873 9.0873 9.2198 9.2198 10.0891 10.0891 10.4205 10.4205 10.6536 10.6536 10.8700 10.8700 11.0727 11.0727 11.0992 11.0992 11.7218 11.7218 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 0.9810 0.9810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6469 PWs) bands (ev): -60.2747 -60.2747 -60.2438 -60.2438 -32.3904 -32.3904 -32.3120 -32.3120 -31.4709 -31.4709 -31.3559 -31.3559 -31.3231 -31.3231 -31.3111 -31.3111 1.3931 1.3931 1.6955 1.6955 5.5671 5.5671 7.0176 7.0176 7.2742 7.2742 8.2985 8.2985 8.4097 8.4097 9.3010 9.3010 9.5152 9.5152 10.5217 10.5217 10.6244 10.6244 11.0106 11.0106 11.4564 11.4564 11.4868 11.4868 11.5138 11.5138 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1510 ( 6489 PWs) bands (ev): -60.2736 -60.2736 -60.2471 -60.2471 -32.3812 -32.3812 -32.3181 -32.3181 -31.4579 -31.4579 -31.3529 -31.3529 -31.3289 -31.3289 -31.3263 -31.3263 1.4582 1.4582 1.7126 1.7126 5.7144 5.7144 6.6738 6.6738 6.8583 6.8583 8.4268 8.4268 8.6990 8.6990 9.0258 9.0258 9.6681 9.6681 10.5362 10.5362 10.6031 10.6031 11.0169 11.0169 11.3411 11.3411 11.3786 11.3786 11.4817 11.4817 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3021 ( 6502 PWs) bands (ev): -60.2667 -60.2667 -60.2554 -60.2554 -32.3588 -32.3588 -32.3350 -32.3350 -31.4214 -31.4214 -31.3724 -31.3724 -31.3449 -31.3449 -31.3346 -31.3346 1.6028 1.6028 1.7070 1.7070 5.9028 5.9028 6.1748 6.1748 6.8272 6.8272 7.6383 7.6383 9.0730 9.0730 9.1367 9.1367 10.1102 10.1102 10.5259 10.5259 10.5513 10.5513 10.7109 10.7109 11.1875 11.1875 11.2374 11.2374 11.5389 11.5389 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 0.4333 0.4333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7073 ev ! total energy = -382.29252574 Ry Harris-Foulkes estimate = -382.29252575 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -220.99536563 Ry hartree contribution = 123.66915279 Ry xc contribution = -64.11282612 Ry ewald contribution = -220.85318337 Ry smearing contrib. (-TS) = -0.00030340 Ry convergence has been achieved in 11 iterations Writing output data file CrSb.save init_run : 1.20s CPU 1.38s WALL ( 1 calls) electrons : 41.58s CPU 43.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.14s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.07s CPU 37.64s WALL ( 11 calls) sum_band : 4.87s CPU 4.91s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.03s WALL ( 12 calls) newd : 0.62s CPU 0.62s WALL ( 12 calls) mix_rho : 0.03s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 690 calls) cegterg : 33.56s CPU 34.03s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.70s WALL ( 330 calls) addusdens : 0.21s CPU 0.22s WALL ( 11 calls) Called by *egterg: h_psi : 22.45s CPU 22.78s WALL ( 1489 calls) s_psi : 1.00s CPU 0.99s WALL ( 1489 calls) g_psi : 0.06s CPU 0.07s WALL ( 1129 calls) cdiaghg : 7.38s CPU 7.51s WALL ( 1459 calls) cegterg:over : 1.18s CPU 1.19s WALL ( 1129 calls) cegterg:upda : 1.18s CPU 1.13s WALL ( 1129 calls) cegterg:last : 0.30s CPU 0.35s WALL ( 338 calls) cdiaghg:chol : 0.47s CPU 0.45s WALL ( 1459 calls) cdiaghg:inve : 0.27s CPU 0.27s WALL ( 1459 calls) cdiaghg:para : 0.38s CPU 0.42s WALL ( 2918 calls) Called by h_psi: h_psi:vloc : 19.47s CPU 19.75s WALL ( 1489 calls) h_psi:vnl : 2.91s CPU 2.96s WALL ( 1489 calls) add_vuspsi : 1.59s CPU 1.56s WALL ( 1489 calls) General routines calbec : 1.69s CPU 1.79s WALL ( 1819 calls) fft : 0.06s CPU 0.05s WALL ( 224 calls) fftw : 21.58s CPU 21.97s WALL ( 209424 calls) Parallel routines fft_scatter : 7.22s CPU 7.40s WALL ( 209648 calls) PWSCF : 45.46s CPU 49.65s WALL This run was terminated on: 17:35:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=