Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:38 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 49 14 4 2949 463 76 Max 50 15 5 2962 483 85 Sum 1789 535 163 106421 17047 2901 bravais-lattice index = 14 lattice parameter (alat) = 6.3495 a.u. unit-cell volume = 383.5359 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 6.349479 celldm(2)= 1.000000 celldm(3)= 1.730060 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 1.730060 ) 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 0.578015 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) V 13.00 50.94150 V( 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 ) ( -0.8650298 ) 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 ) ( 0.8650298 ) 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 ) ( -0.8650298 ) 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 ) ( -0.8650298 ) 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 ) ( 0.8650298 ) 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 ) ( 0.8650298 ) 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 ) ( 0.8650298 ) 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 ) ( -0.8650298 ) 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 ) ( 0.8650298 ) 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 ) ( 0.8650298 ) 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 ) ( -0.8650298 ) 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 ) ( -0.8650298 ) 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 0.1445037), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2890074), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1445037), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2890074), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1445037), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2890074), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1445037), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2890074), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1445037), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2890074), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1445037), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2890074), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1445037), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2890074), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1445037), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2890074), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1445037), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2890074), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1445037), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2890074), 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: 106421 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 17047 G-vectors FFT dimensions: ( 30, 30, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 136, 46) NL pseudopotentials 0.14 Mb ( 68, 136) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2962) G-vector shells 0.01 Mb ( 1415) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 136, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 37.99812, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 4.6 total cpu time spent up to now is 8.4 secs total energy = -333.16515996 Ry Harris-Foulkes estimate = -333.18948388 Ry estimated scf accuracy < 0.05015924 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 4.1 total cpu time spent up to now is 11.6 secs total energy = -333.15273419 Ry Harris-Foulkes estimate = -333.20546910 Ry estimated scf accuracy < 0.13486770 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.5 total cpu time spent up to now is 14.2 secs total energy = -333.18033636 Ry Harris-Foulkes estimate = -333.18273325 Ry estimated scf accuracy < 0.00803476 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 3.0 total cpu time spent up to now is 16.4 secs total energy = -333.18137882 Ry Harris-Foulkes estimate = -333.18146017 Ry estimated scf accuracy < 0.00027722 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-07, avg # of iterations = 4.6 total cpu time spent up to now is 19.4 secs total energy = -333.18153425 Ry Harris-Foulkes estimate = -333.18154662 Ry estimated scf accuracy < 0.00003991 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.8 total cpu time spent up to now is 21.6 secs total energy = -333.18153928 Ry Harris-Foulkes estimate = -333.18154020 Ry estimated scf accuracy < 0.00000262 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-09, avg # of iterations = 4.5 total cpu time spent up to now is 24.6 secs total energy = -333.18154042 Ry Harris-Foulkes estimate = -333.18154065 Ry estimated scf accuracy < 0.00000070 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2071 PWs) bands (ev): -50.3972 -50.3972 -50.3727 -50.3727 -24.8382 -24.8382 -24.7652 -24.7652 -24.0618 -24.0618 -23.9606 -23.9606 -23.9336 -23.9336 -23.9098 -23.9098 -1.8848 -1.8848 -0.1492 -0.1492 6.0912 6.0912 9.4412 9.4412 9.4748 9.4748 11.6521 11.6521 11.7707 11.7707 12.1608 12.1608 12.2339 12.2339 13.1817 13.1817 13.1926 13.1926 13.2254 13.2254 13.2513 13.2513 14.9060 14.9060 14.9287 14.9287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1445 ( 2124 PWs) bands (ev): -50.3937 -50.3937 -50.3764 -50.3764 -24.8249 -24.8249 -24.7734 -24.7734 -24.0426 -24.0426 -23.9567 -23.9567 -23.9375 -23.9375 -23.9350 -23.9350 -1.6870 -1.6870 -0.4876 -0.4876 6.7448 6.7448 9.6573 9.6573 9.6918 9.6918 10.1594 10.1594 11.2724 11.2724 11.3173 11.3173 12.8071 12.8071 13.3629 13.3629 13.3632 13.3632 14.0236 14.0236 14.0409 14.0409 14.9261 14.9261 14.9601 14.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2890 ( 2136 PWs) bands (ev): -50.3851 -50.3851 -50.3851 -50.3851 -24.7966 -24.7966 -24.7966 -24.7966 -23.9919 -23.9919 -23.9919 -23.9919 -23.9471 -23.9471 -23.9471 -23.9471 -1.1510 -1.1510 -1.1510 -1.1510 8.3099 8.3099 8.3099 8.3099 10.2893 10.2893 10.2893 10.2893 10.3265 10.3265 10.3265 10.3265 13.8017 13.8017 13.8017 13.8017 13.8018 13.8018 13.8018 13.8018 13.9435 13.9435 13.9435 13.9435 16.1164 16.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2116 PWs) bands (ev): -50.3961 -50.3961 -50.3717 -50.3717 -24.8406 -24.8406 -24.7704 -24.7704 -24.0633 -24.0633 -23.9694 -23.9694 -23.9410 -23.9410 -23.9111 -23.9111 -1.6849 -1.6849 -0.1080 -0.1080 6.3458 6.3458 9.1792 9.1792 9.4681 9.4681 10.6831 10.6831 10.9297 10.9297 11.5263 11.5263 12.0332 12.0332 13.4048 13.4048 13.6435 13.6435 13.8911 13.8911 13.9301 13.9301 14.8830 14.8830 15.0649 15.0649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1445 ( 2128 PWs) bands (ev): -50.3926 -50.3926 -50.3753 -50.3753 -24.8277 -24.8277 -24.7782 -24.7782 -24.0441 -24.0441 -23.9655 -23.9655 -23.9451 -23.9451 -23.9361 -23.9361 -1.5003 -1.5003 -0.4055 -0.4055 6.9030 6.9030 9.3908 9.3908 9.6679 9.6679 9.7360 9.7360 10.6119 10.6119 11.0318 11.0318 12.7657 12.7657 13.4399 13.4399 13.7022 13.7022 13.9919 13.9919 14.2319 14.2319 15.0007 15.0007 15.1146 15.1147 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 0.9295 0.9295 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2890 ( 2136 PWs) bands (ev): -50.3840 -50.3840 -50.3840 -50.3840 -24.8005 -24.8005 -24.8005 -24.8005 -23.9935 -23.9935 -23.9935 -23.9935 -23.9549 -23.9549 -23.9549 -23.9549 -1.0051 -1.0051 -1.0051 -1.0051 8.2227 8.2227 8.2227 8.2227 9.9655 9.9655 9.9655 9.9655 10.2361 10.2361 10.2361 10.2361 13.5214 13.5214 13.5214 13.5214 13.8263 13.8263 13.8263 13.8263 14.3087 14.3087 14.3087 14.3087 15.8826 15.8826 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 0.0443 0.0443 0.0443 0.0443 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2130 PWs) bands (ev): -50.3934 -50.3934 -50.3692 -50.3692 -24.8467 -24.8467 -24.7832 -24.7832 -24.0673 -24.0673 -23.9912 -23.9912 -23.9582 -23.9582 -23.9134 -23.9134 -1.1413 -1.1413 -0.0056 -0.0056 7.0426 7.0426 8.4311 8.4311 8.8952 8.8952 9.4341 9.4341 9.9767 9.9767 10.8393 10.8393 11.9978 11.9978 13.8494 13.8494 14.0487 14.0487 14.1898 14.1898 14.6559 14.6559 14.8361 14.8361 15.8703 15.8703 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1445 ( 2142 PWs) bands (ev): -50.3899 -50.3899 -50.3728 -50.3728 -24.8349 -24.8349 -24.7902 -24.7902 -24.0483 -24.0483 -23.9875 -23.9875 -23.9624 -23.9624 -23.9376 -23.9376 -0.9969 -0.9969 -0.1998 -0.1998 7.2444 7.2444 8.3817 8.3817 8.8981 8.8981 9.5991 9.5991 9.9228 9.9228 10.5784 10.5784 12.3418 12.3418 13.6342 13.6342 13.8263 13.8263 14.4344 14.4344 14.4848 14.4848 15.3805 15.3805 15.4026 15.4026 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 0.2887-0.2890 ( 2142 PWs) bands (ev): -50.3813 -50.3813 -50.3813 -50.3813 -24.8102 -24.8102 -24.8102 -24.8102 -24.0004 -24.0004 -24.0004 -24.0004 -23.9704 -23.9704 -23.9704 -23.9704 -0.6224 -0.6224 -0.6224 -0.6224 7.7661 7.7661 7.7661 7.7661 9.5225 9.5225 9.5225 9.5225 10.0434 10.0434 10.0434 10.0434 12.9894 12.9894 12.9894 12.9894 14.0527 14.0527 14.0527 14.0527 14.8135 14.8135 14.8135 14.8135 15.9590 15.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2152 PWs) bands (ev): -50.3907 -50.3907 -50.3666 -50.3666 -24.8533 -24.8533 -24.7966 -24.7966 -24.0722 -24.0722 -24.0129 -24.0129 -23.9739 -23.9739 -23.9149 -23.9149 -0.4594 -0.4594 0.0943 0.0943 6.9741 6.9741 7.9420 7.9420 8.2298 8.2298 9.2888 9.2888 9.3042 9.3042 10.5464 10.5464 11.7862 11.7862 13.7441 13.7441 14.2494 14.2494 14.7815 14.7815 14.8420 14.8420 14.9602 14.9602 15.7558 15.7559 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 0.7839 0.7839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1445 ( 2151 PWs) bands (ev): -50.3871 -50.3871 -50.3702 -50.3702 -24.8426 -24.8426 -24.8027 -24.8027 -24.0539 -24.0539 -24.0094 -24.0094 -23.9778 -23.9778 -23.9385 -23.9385 -0.3783 -0.3783 0.0138 0.0138 6.9519 6.9519 7.4535 7.4535 8.8028 8.8028 9.3829 9.3829 9.4462 9.4462 10.3151 10.3151 12.0724 12.0724 13.4248 13.4248 14.3323 14.3323 14.7790 14.7790 14.8882 14.8882 15.2717 15.2717 15.4337 15.4337 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 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2890 ( 2150 PWs) bands (ev): -50.3787 -50.3787 -50.3787 -50.3787 -24.8203 -24.8203 -24.8203 -24.8203 -24.0135 -24.0135 -24.0135 -24.0135 -23.9790 -23.9790 -23.9790 -23.9790 -0.1820 -0.1820 -0.1820 -0.1820 7.0649 7.0649 7.0649 7.0649 9.3103 9.3103 9.3103 9.3103 9.8420 9.8420 9.8420 9.8420 12.7491 12.7491 12.7491 12.7491 14.5516 14.5516 14.5516 14.5516 15.0430 15.0430 15.0430 15.0430 16.1042 16.1042 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 = 0.0000-0.5774 0.0000 ( 2156 PWs) bands (ev): -50.3895 -50.3895 -50.3656 -50.3656 -24.8562 -24.8562 -24.8022 -24.8022 -24.0745 -24.0745 -24.0218 -24.0218 -23.9799 -23.9799 -23.9154 -23.9154 -0.0841 -0.0841 0.1087 0.1087 6.3078 6.3078 8.0420 8.0420 8.4988 8.4988 8.9570 8.9570 9.2089 9.2089 10.4917 10.4917 11.6423 11.6423 13.5354 13.5354 14.3327 14.3327 14.8323 14.8323 15.0106 15.0107 15.1525 15.1525 15.6236 15.6236 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 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1445 ( 2144 PWs) bands (ev): -50.3860 -50.3860 -50.3691 -50.3691 -24.8460 -24.8460 -24.8079 -24.8079 -24.0567 -24.0567 -24.0183 -24.0183 -23.9834 -23.9834 -23.9388 -23.9388 -0.0499 -0.0499 0.0865 0.0865 6.4006 6.4006 7.3689 7.3689 9.0385 9.0385 9.0617 9.0617 9.3585 9.3585 10.2456 10.2456 11.9720 11.9720 13.3657 13.3657 14.7135 14.7135 14.8717 14.8717 15.0604 15.0604 15.1354 15.1354 15.4372 15.4372 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 = 0.0000-0.5774-0.2890 ( 2124 PWs) bands (ev): -50.3775 -50.3775 -50.3775 -50.3775 -24.8247 -24.8247 -24.8247 -24.8247 -24.0204 -24.0204 -24.0204 -24.0204 -23.9809 -23.9809 -23.9809 -23.9809 0.0243 0.0243 0.0243 0.0243 6.7333 6.7333 6.7333 6.7333 9.2286 9.2286 9.2286 9.2286 9.7584 9.7584 9.7584 9.7584 12.7416 12.7416 12.7416 12.7416 14.9579 14.9579 14.9579 14.9579 15.1865 15.1865 15.1865 15.1865 15.7861 15.7861 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 = 0.1250 0.2165-0.0000 ( 2145 PWs) bands (ev): -50.3942 -50.3942 -50.3699 -50.3699 -24.8448 -24.8448 -24.7794 -24.7794 -24.0659 -24.0659 -23.9846 -23.9846 -23.9535 -23.9535 -23.9130 -23.9130 -1.3119 -1.3119 -0.0356 -0.0356 6.8233 6.8233 8.7837 8.7837 9.1888 9.1888 9.6511 9.6511 10.2080 10.2080 10.5801 10.5801 12.2355 12.2355 13.7298 13.7298 14.1073 14.1073 14.2465 14.2465 14.3433 14.3433 14.7951 14.7951 15.7396 15.7396 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 0.8179 0.8179 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1445 ( 2150 PWs) bands (ev): -50.3907 -50.3907 -50.3735 -50.3735 -24.8327 -24.8327 -24.7866 -24.7866 -24.0468 -24.0468 -23.9808 -23.9808 -23.9577 -23.9577 -23.9375 -23.9375 -1.1541 -1.1541 -0.2611 -0.2611 7.1646 7.1646 8.8515 8.8515 9.0412 9.0412 9.5859 9.5859 10.1544 10.1544 10.4131 10.4131 12.7400 12.7400 13.3753 13.3753 13.8109 13.8109 14.2361 14.2361 14.5492 14.5492 15.2658 15.2658 15.4145 15.4145 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 0.9064 0.9064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2890 ( 2158 PWs) bands (ev): -50.3821 -50.3821 -50.3821 -50.3821 -24.8074 -24.8074 -24.8071 -24.8071 -23.9974 -23.9974 -23.9974 -23.9974 -23.9671 -23.9671 -23.9668 -23.9668 -0.7405 -0.7405 -0.7394 -0.7394 7.9630 7.9630 7.9654 7.9654 9.6037 9.6037 9.6256 9.6256 10.0205 10.0205 10.0475 10.0475 13.3177 13.3177 13.3338 13.3338 13.6950 13.6950 13.7041 13.7041 14.8022 14.8022 14.8177 14.8177 15.7061 15.7062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2157 PWs) bands (ev): -50.3915 -50.3915 -50.3674 -50.3674 -24.8512 -24.8512 -24.7924 -24.7924 -24.0699 -24.0699 -24.0060 -24.0060 -23.9704 -23.9704 -23.9153 -23.9153 -0.6872 -0.6872 0.0700 0.0700 7.6354 7.6354 7.7441 7.7441 8.3042 8.3042 9.2718 9.2718 9.4974 9.4974 9.9404 9.9404 12.4406 12.4406 13.9599 13.9599 14.1969 14.1969 14.4679 14.4679 14.7686 14.7686 14.8731 14.8731 15.8841 15.8841 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 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1445 ( 2148 PWs) bands (ev): -50.3880 -50.3880 -50.3709 -50.3709 -24.8402 -24.8402 -24.7988 -24.7988 -24.0511 -24.0511 -24.0021 -24.0021 -23.9746 -23.9746 -23.9394 -23.9394 -0.5827 -0.5827 -0.0479 -0.0479 7.3958 7.3958 7.6892 7.6892 8.7310 8.7310 9.3729 9.3729 9.5582 9.5582 9.8586 9.8586 12.6712 12.6712 13.5185 13.5185 13.8964 13.8964 14.4888 14.4888 14.9385 14.9385 15.2637 15.2637 15.5841 15.5841 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 0.3608-0.2890 ( 2170 PWs) bands (ev): -50.3795 -50.3795 -50.3795 -50.3795 -24.8175 -24.8175 -24.8168 -24.8168 -24.0067 -24.0067 -24.0065 -24.0065 -23.9801 -23.9801 -23.9796 -23.9796 -0.3233 -0.3233 -0.3205 -0.3205 7.4250 7.4250 7.4278 7.4278 9.3092 9.3092 9.3251 9.3251 9.6661 9.6661 9.6932 9.6932 13.0315 13.0315 13.0387 13.0387 14.0589 14.0589 14.0601 14.0601 15.0895 15.0895 15.1036 15.1036 15.7986 15.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2163 PWs) bands (ev): -50.3895 -50.3895 -50.3656 -50.3656 -24.8560 -24.8560 -24.8018 -24.8018 -24.0729 -24.0729 -24.0210 -24.0210 -23.9818 -23.9818 -23.9168 -23.9168 -0.1185 -0.1185 0.1309 0.1309 6.6319 6.6319 7.9573 7.9573 8.4260 8.4260 9.0284 9.0284 9.2308 9.2308 9.5236 9.5236 12.5140 12.5140 13.7028 13.7028 14.3666 14.3666 14.6350 14.6350 14.9258 14.9258 15.1021 15.1021 15.6067 15.6067 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1445 ( 2169 PWs) bands (ev): -50.3861 -50.3861 -50.3691 -50.3691 -24.8457 -24.8457 -24.8076 -24.8076 -24.0546 -24.0546 -24.0170 -24.0170 -23.9858 -23.9858 -23.9406 -23.9406 -0.0774 -0.0774 0.0991 0.0991 6.6995 6.6995 7.4550 7.4550 8.8309 8.8309 9.1317 9.1317 9.3172 9.3172 9.4855 9.4855 12.6091 12.6091 13.4731 13.4731 14.3875 14.3875 14.9233 14.9233 14.9595 14.9595 15.1172 15.1172 15.4076 15.4076 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2890 ( 2144 PWs) bands (ev): -50.3776 -50.3776 -50.3776 -50.3776 -24.8248 -24.8248 -24.8239 -24.8239 -24.0168 -24.0168 -24.0162 -24.0162 -23.9854 -23.9854 -23.9850 -23.9850 0.0132 0.0132 0.0178 0.0178 6.9522 6.9522 6.9556 6.9556 9.1824 9.1824 9.1886 9.1886 9.3705 9.3705 9.3782 9.3782 12.9873 12.9873 12.9920 12.9920 14.6743 14.6743 14.6770 14.6770 15.0955 15.0955 15.1001 15.1001 15.7124 15.7142 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 = 0.2500 0.4330-0.0000 ( 2179 PWs) bands (ev): -50.3896 -50.3896 -50.3656 -50.3656 -24.8558 -24.8558 -24.8014 -24.8014 -24.0712 -24.0712 -24.0201 -24.0201 -23.9837 -23.9837 -23.9181 -23.9181 -0.1477 -0.1477 0.1482 0.1482 7.1767 7.1767 7.8497 7.8497 8.3659 8.3659 8.5047 8.5047 9.0858 9.0858 9.4487 9.4487 13.1247 13.1247 13.9738 13.9738 14.2496 14.2496 14.3120 14.3120 14.8910 14.8910 15.1261 15.1261 15.6242 15.6242 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 0.7816 0.7816 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1445 ( 2163 PWs) bands (ev): -50.3861 -50.3861 -50.3691 -50.3691 -24.8455 -24.8455 -24.8072 -24.8072 -24.0524 -24.0524 -24.0155 -24.0155 -23.9883 -23.9883 -23.9425 -23.9425 -0.1012 -0.1012 0.1083 0.1083 7.1896 7.1896 7.5170 7.5170 8.5729 8.5729 8.7565 8.7565 9.1761 9.1761 9.3353 9.3353 13.2564 13.2564 13.5554 13.5554 13.9268 13.9268 14.9262 14.9262 14.9416 14.9416 15.0547 15.0547 15.3989 15.3989 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 = 0.2500 0.4330-0.2890 ( 2160 PWs) bands (ev): -50.3776 -50.3776 -50.3776 -50.3776 -24.8247 -24.8247 -24.8234 -24.8234 -24.0116 -24.0116 -24.0105 -24.0105 -23.9912 -23.9912 -23.9908 -23.9908 0.0036 0.0036 0.0101 0.0101 7.2574 7.2574 7.2610 7.2610 8.8195 8.8195 8.8341 8.8341 9.2455 9.2455 9.2507 9.2507 13.2792 13.2792 13.2831 13.2831 14.3319 14.3319 14.3382 14.3382 15.0682 15.0682 15.0843 15.0843 15.6454 15.6457 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 0.0084 0.0084 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2157 PWs) bands (ev): -50.3887 -50.3887 -50.3648 -50.3648 -24.8577 -24.8577 -24.8051 -24.8051 -24.0714 -24.0714 -24.0259 -24.0259 -23.9897 -23.9897 -23.9194 -23.9194 0.1324 0.1324 0.1615 0.1615 6.9133 6.9133 7.7031 7.7031 8.0929 8.0929 8.8052 8.8052 8.8571 8.8571 9.3472 9.3472 13.4784 13.4784 13.9452 13.9452 14.2766 14.2766 14.4076 14.4076 14.4976 14.4976 15.3408 15.3408 15.5828 15.5828 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 0.3289 0.3289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1445 ( 2157 PWs) bands (ev): -50.3852 -50.3852 -50.3683 -50.3683 -24.8477 -24.8477 -24.8106 -24.8106 -24.0523 -24.0523 -24.0209 -24.0209 -23.9945 -23.9945 -23.9439 -23.9439 0.1394 0.1394 0.1607 0.1607 7.0369 7.0369 7.5356 7.5356 8.1121 8.1121 8.8900 8.8900 9.0085 9.0085 9.1273 9.1273 13.4268 13.4268 13.6822 13.6822 14.2110 14.2110 14.6593 14.6593 14.9031 14.9031 15.1242 15.1242 15.4018 15.4018 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 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2890 ( 2160 PWs) bands (ev): -50.3768 -50.3768 -50.3768 -50.3768 -24.8277 -24.8277 -24.8262 -24.8262 -24.0130 -24.0130 -24.0113 -24.0113 -23.9964 -23.9964 -23.9964 -23.9964 0.1489 0.1489 0.1572 0.1572 7.2709 7.2709 7.2726 7.2726 8.4308 8.4308 8.4594 8.4594 9.1346 9.1346 9.1381 9.1381 13.4122 13.4122 13.4146 13.4146 14.5960 14.5960 14.6002 14.6002 15.0492 15.0492 15.0521 15.0521 15.4661 15.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2669 ev ! total energy = -333.18154052 Ry Harris-Foulkes estimate = -333.18154052 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.21179316 Ry hartree contribution = 76.98089440 Ry xc contribution = -51.16757658 Ry ewald contribution = -240.78286360 Ry smearing contrib. (-TS) = -0.00020158 Ry convergence has been achieved in 8 iterations Writing output data file VS.save init_run : 1.25s CPU 1.42s WALL ( 1 calls) electrons : 22.80s CPU 24.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.66s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 18.07s CPU 18.52s WALL ( 9 calls) sum_band : 3.82s CPU 3.86s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 0.88s CPU 0.92s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 570 calls) cegterg : 17.38s CPU 17.70s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.11s WALL ( 270 calls) addusdens : 0.76s CPU 0.75s WALL ( 9 calls) Called by *egterg: h_psi : 9.79s CPU 10.13s WALL ( 1262 calls) s_psi : 0.79s CPU 0.79s WALL ( 1262 calls) g_psi : 0.01s CPU 0.02s WALL ( 962 calls) cdiaghg : 6.09s CPU 6.03s WALL ( 1202 calls) cegterg:over : 0.38s CPU 0.45s WALL ( 962 calls) cegterg:upda : 0.37s CPU 0.33s WALL ( 962 calls) cegterg:last : 0.11s CPU 0.12s WALL ( 270 calls) cdiaghg:chol : 0.39s CPU 0.33s WALL ( 1202 calls) cdiaghg:inve : 0.18s CPU 0.21s WALL ( 1202 calls) cdiaghg:para : 0.30s CPU 0.33s WALL ( 2404 calls) Called by h_psi: h_psi:vloc : 8.08s CPU 8.44s WALL ( 1262 calls) h_psi:vnl : 1.68s CPU 1.67s WALL ( 1262 calls) add_vuspsi : 0.95s CPU 0.93s WALL ( 1262 calls) General routines calbec : 0.94s CPU 0.97s WALL ( 1532 calls) fft : 0.12s CPU 0.10s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 8.44s CPU 8.90s WALL ( 169392 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 3.66s CPU 3.86s WALL ( 169737 calls) PWSCF : 26.70s CPU 30.97s WALL This run was terminated on: 21:17: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=