Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:19 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 44 13 4 2830 447 76 Max 45 14 5 2837 467 81 Sum 1615 475 151 102005 16521 2807 bravais-lattice index = 14 lattice parameter (alat) = 6.0093 a.u. unit-cell volume = 367.5968 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 6.009329 celldm(2)= 1.000000 celldm(3)= 1.955975 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 1.955975 ) 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 0.511254 ) PseudoPot. # 1 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 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 ) ( -0.9779874 ) 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 ) ( 0.9779874 ) 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 ) ( -0.9779874 ) 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 ) ( -0.9779874 ) 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 ) ( 0.9779874 ) 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 ) ( 0.9779874 ) 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 ) ( 0.9779874 ) 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 ) ( -0.9779874 ) 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 ) ( 0.9779874 ) 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 ) ( 0.9779874 ) 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 ) ( -0.9779874 ) 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 ) ( -0.9779874 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1278135), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2556270), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1278135), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2556270), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1278135), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2556270), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1278135), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2556270), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1278135), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2556270), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1278135), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2556270), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1278135), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2556270), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1278135), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2556270), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1278135), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2556270), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1278135), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2556270), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1278135), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2556270), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1278135), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2556270), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0370370 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0370370 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0370370 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0740741 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0740741 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0740741 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 Dense grid: 102005 G-vectors FFT dimensions: ( 50, 50, 96) Smooth grid: 16521 G-vectors FFT dimensions: ( 27, 27, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 118, 44) NL pseudopotentials 0.12 Mb ( 59, 136) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2835) G-vector shells 0.01 Mb ( 1289) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 118, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 35.99786, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 49.4 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 = 3.98E-04, avg # of iterations = 3.7 total cpu time spent up to now is 8.2 secs total energy = -319.32489602 Ry Harris-Foulkes estimate = -319.43555162 Ry estimated scf accuracy < 0.15325131 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 4.1 total cpu time spent up to now is 11.9 secs total energy = -319.23101573 Ry Harris-Foulkes estimate = -319.58135181 Ry estimated scf accuracy < 1.18066063 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 4.1 total cpu time spent up to now is 15.4 secs total energy = -319.40613173 Ry Harris-Foulkes estimate = -319.40821410 Ry estimated scf accuracy < 0.00829711 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 3.1 total cpu time spent up to now is 18.0 secs total energy = -319.40726831 Ry Harris-Foulkes estimate = -319.40731295 Ry estimated scf accuracy < 0.00018301 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-07, avg # of iterations = 4.5 total cpu time spent up to now is 21.5 secs total energy = -319.40744593 Ry Harris-Foulkes estimate = -319.40747531 Ry estimated scf accuracy < 0.00006763 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 3.1 total cpu time spent up to now is 24.1 secs total energy = -319.40745995 Ry Harris-Foulkes estimate = -319.40746516 Ry estimated scf accuracy < 0.00001380 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 2.7 total cpu time spent up to now is 26.5 secs total energy = -319.40746226 Ry Harris-Foulkes estimate = -319.40746227 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 5.0 total cpu time spent up to now is 30.5 secs total energy = -319.40746238 Ry Harris-Foulkes estimate = -319.40746239 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-11, avg # of iterations = 2.3 total cpu time spent up to now is 32.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2125 PWs) bands (ev): -50.1348 -50.1348 -50.1237 -50.1237 -24.5310 -24.5310 -24.4886 -24.4886 -23.7432 -23.7432 -23.6615 -23.6615 -23.6558 -23.6558 -23.6486 -23.6486 0.7291 0.7291 2.8294 2.8294 7.1139 7.1139 11.7595 11.7595 11.7671 11.7671 11.8800 11.8800 13.5440 13.5440 13.5840 13.5840 13.6485 13.6485 13.8259 13.8259 13.8263 13.8263 15.0600 15.0600 15.0819 15.0819 15.7951 15.7951 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 k = 0.0000 0.0000 0.1278 ( 2096 PWs) bands (ev): -50.1331 -50.1331 -50.1253 -50.1253 -24.5240 -24.5240 -24.4940 -24.4940 -23.7314 -23.7314 -23.6695 -23.6695 -23.6596 -23.6596 -23.6505 -23.6505 0.9464 0.9464 2.3641 2.3641 7.8612 7.8612 11.0887 11.0887 11.9409 11.9409 11.9467 11.9467 13.1446 13.1446 13.1635 13.1635 13.9516 13.9516 13.9520 13.9520 13.9524 13.9524 14.7360 14.7360 14.7485 14.7485 15.4062 15.4062 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 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2556 ( 2078 PWs) bands (ev): -50.1292 -50.1292 -50.1292 -50.1292 -24.5082 -24.5082 -24.5082 -24.5082 -23.7014 -23.7014 -23.7014 -23.7014 -23.6550 -23.6550 -23.6550 -23.6550 1.5530 1.5530 1.5530 1.5530 9.4567 9.4567 9.4567 9.4567 12.4537 12.4537 12.4537 12.4537 12.4549 12.4549 12.4549 12.4549 14.2907 14.2907 14.2907 14.2907 14.2958 14.2958 14.2958 14.2958 14.6293 14.6293 14.6293 14.6293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2093 PWs) bands (ev): -50.1329 -50.1329 -50.1219 -50.1219 -24.5352 -24.5352 -24.4948 -24.4948 -23.7453 -23.7453 -23.6736 -23.6736 -23.6589 -23.6589 -23.6568 -23.6568 0.9548 0.9548 2.9341 2.9341 7.3667 7.3667 11.4258 11.4258 11.7810 11.7810 11.8984 11.8984 12.4696 12.4696 13.2780 13.2780 13.5654 13.5654 13.7203 13.7203 14.2552 14.2552 15.0336 15.0336 15.6006 15.6006 15.8177 15.8177 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 k = 0.0000 0.1283 0.1278 ( 2078 PWs) bands (ev): -50.1313 -50.1313 -50.1235 -50.1235 -24.5285 -24.5285 -24.5000 -24.5000 -23.7335 -23.7335 -23.6752 -23.6752 -23.6670 -23.6670 -23.6608 -23.6608 1.1638 1.1638 2.5075 2.5075 8.0551 8.0551 11.0993 11.0993 11.5772 11.5772 11.9576 11.9576 12.3201 12.3201 13.1230 13.1230 13.5907 13.5907 13.9259 13.9259 14.1551 14.1551 14.7195 14.7195 15.2312 15.2312 15.5189 15.5189 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2556 ( 2070 PWs) bands (ev): -50.1274 -50.1274 -50.1274 -50.1274 -24.5135 -24.5135 -24.5135 -24.5135 -23.7038 -23.7038 -23.7038 -23.7038 -23.6654 -23.6654 -23.6654 -23.6654 1.7440 1.7440 1.7440 1.7440 9.5459 9.5459 9.5459 9.5459 11.9588 11.9588 11.9588 11.9588 12.4532 12.4532 12.4532 12.4532 13.9721 13.9721 13.9721 13.9721 14.2762 14.2762 14.2762 14.2762 15.0890 15.0890 15.0890 15.0890 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 0.9991 0.9991 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2065 PWs) bands (ev): -50.1283 -50.1283 -50.1174 -50.1174 -24.5466 -24.5466 -24.5113 -24.5113 -23.7525 -23.7525 -23.7046 -23.7046 -23.6823 -23.6823 -23.6582 -23.6582 1.6052 1.6052 3.2276 3.2276 8.0737 8.0737 10.5600 10.5600 11.2717 11.2717 11.5046 11.5046 11.7053 11.7053 12.4433 12.4433 13.3008 13.3008 14.0459 14.0459 14.1193 14.1193 14.9837 14.9837 15.7149 15.7149 15.8668 15.8668 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 0.8315 0.8315 0.0220 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1278 ( 2071 PWs) bands (ev): -50.1267 -50.1267 -50.1190 -50.1190 -24.5407 -24.5407 -24.5158 -24.5158 -23.7414 -23.7414 -23.7046 -23.7046 -23.6838 -23.6838 -23.6696 -23.6696 1.7885 1.7885 2.9070 2.9070 8.5596 8.5596 10.5892 10.5892 10.8616 10.8616 11.3366 11.3366 11.8784 11.8784 12.8621 12.8621 12.9774 12.9774 13.7914 13.7914 14.1895 14.1895 14.7500 14.7500 15.6244 15.6244 15.9990 15.9990 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 k = 0.0000 0.2566-0.2556 ( 2060 PWs) bands (ev): -50.1229 -50.1229 -50.1229 -50.1229 -24.5275 -24.5275 -24.5275 -24.5275 -23.7161 -23.7161 -23.7161 -23.7161 -23.6845 -23.6845 -23.6845 -23.6845 2.2863 2.2863 2.2863 2.2863 9.6158 9.6158 9.6158 9.6158 11.0847 11.0847 11.0847 11.0847 12.3577 12.3577 12.3577 12.3577 13.3628 13.3628 13.3628 13.3628 14.4246 14.4246 14.4246 14.4246 15.6389 15.6389 15.6389 15.6389 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 k = 0.0000 0.3849-0.0000 ( 2058 PWs) bands (ev): -50.1230 -50.1230 -50.1124 -50.1124 -24.5608 -24.5608 -24.5311 -24.5311 -23.7655 -23.7655 -23.7387 -23.7387 -23.7025 -23.7025 -23.6593 -23.6593 2.5766 2.5766 3.6353 3.6353 9.0271 9.0271 9.1084 9.1084 10.0504 10.0504 10.8905 10.8905 11.4451 11.4451 12.2240 12.2240 13.4325 13.4325 13.6559 13.6559 14.4184 14.4184 15.1793 15.1793 15.8797 15.8797 15.9080 15.9080 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 k = 0.0000 0.3849 0.1278 ( 2066 PWs) bands (ev): -50.1215 -50.1215 -50.1140 -50.1140 -24.5558 -24.5558 -24.5348 -24.5348 -23.7569 -23.7569 -23.7383 -23.7383 -23.7017 -23.7017 -23.6707 -23.6707 2.7138 2.7138 3.4585 3.4585 8.9141 8.9141 9.1510 9.1510 10.2831 10.2831 10.8582 10.8582 11.6273 11.6273 12.4391 12.4391 12.8988 12.8988 13.4117 13.4117 14.6577 14.6577 15.0848 15.0848 15.7044 15.7044 16.0502 16.0502 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 k = 0.0000 0.3849-0.2556 ( 2064 PWs) bands (ev): -50.1177 -50.1177 -50.1177 -50.1177 -24.5446 -24.5446 -24.5446 -24.5446 -23.7421 -23.7421 -23.7421 -23.7421 -23.6925 -23.6925 -23.6925 -23.6925 3.0668 3.0668 3.0668 3.0668 8.9907 8.9907 8.9907 8.9907 10.6881 10.6881 10.6881 10.6881 12.1474 12.1474 12.1474 12.1474 12.9068 12.9068 12.9068 12.9068 14.9005 14.9005 14.9005 14.9005 15.8144 15.8144 15.8144 15.8144 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 k = 0.0000 0.5132-0.0000 ( 2052 PWs) bands (ev): -50.1196 -50.1196 -50.1091 -50.1091 -24.5708 -24.5708 -24.5447 -24.5447 -23.7776 -23.7776 -23.7602 -23.7602 -23.7112 -23.7112 -23.6598 -23.6598 3.4976 3.4976 4.0219 4.0219 7.6462 7.6462 9.4275 9.4275 9.6572 9.6572 10.8378 10.8378 11.2370 11.2370 11.9958 11.9958 13.2757 13.2757 13.6880 13.6880 14.4445 14.4445 15.5704 15.5704 15.5773 15.5773 15.9047 15.9047 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 k = 0.0000 0.5132 0.1278 ( 2063 PWs) bands (ev): -50.1181 -50.1181 -50.1106 -50.1106 -24.5663 -24.5663 -24.5479 -24.5479 -23.7711 -23.7711 -23.7596 -23.7596 -23.7084 -23.7084 -23.6712 -23.6712 3.5803 3.5803 3.9525 3.9525 7.7598 7.7598 8.7310 8.7310 10.2549 10.2549 10.7572 10.7572 11.4287 11.4287 12.2684 12.2684 12.8578 12.8578 13.2104 13.2104 15.2105 15.2105 15.5337 15.5337 15.8149 15.8149 15.8913 15.8913 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 k = 0.0000 0.5132-0.2556 ( 2052 PWs) bands (ev): -50.1143 -50.1143 -50.1143 -50.1143 -24.5565 -24.5565 -24.5565 -24.5565 -23.7615 -23.7615 -23.7615 -23.7615 -23.6945 -23.6945 -23.6945 -23.6945 3.7731 3.7731 3.7731 3.7731 8.1151 8.1151 8.1151 8.1151 10.6043 10.6043 10.6043 10.6043 11.9873 11.9873 11.9873 11.9873 12.8312 12.8312 12.8312 12.8312 15.4561 15.4561 15.4561 15.4561 15.9311 15.9311 15.9311 15.9311 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 k = 0.1111 0.1925-0.0000 ( 2061 PWs) bands (ev): -50.1297 -50.1297 -50.1188 -50.1188 -24.5430 -24.5430 -24.5061 -24.5061 -23.7497 -23.7497 -23.6949 -23.6949 -23.6760 -23.6760 -23.6583 -23.6583 1.3935 1.3935 3.1338 3.1338 7.8489 7.8489 10.8911 10.8911 11.5120 11.5120 11.7301 11.7301 11.8090 11.8090 12.6799 12.6799 13.1194 13.1194 14.0057 14.0057 14.1558 14.1558 14.9522 14.9522 15.7688 15.7688 15.8590 15.8590 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 0.9896 0.9896 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1278 ( 2076 PWs) bands (ev): -50.1281 -50.1281 -50.1204 -50.1204 -24.5369 -24.5369 -24.5108 -24.5108 -23.7382 -23.7382 -23.6948 -23.6948 -23.6778 -23.6778 -23.6699 -23.6699 1.5855 1.5855 2.7794 2.7794 8.4108 8.4108 10.9490 10.9490 11.0291 11.0291 11.5285 11.5285 11.9363 11.9363 12.5947 12.5947 13.5491 13.5491 13.8559 13.8559 13.9851 13.9851 14.6379 14.6379 15.6783 15.6783 15.9188 15.9188 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 k = 0.1111 0.1925-0.2556 ( 2060 PWs) bands (ev): -50.1242 -50.1242 -50.1242 -50.1242 -24.5232 -24.5232 -24.5231 -24.5231 -23.7106 -23.7106 -23.7105 -23.7105 -23.6808 -23.6808 -23.6807 -23.6807 2.1109 2.1109 2.1115 2.1115 9.6459 9.6459 9.6474 9.6474 11.3376 11.3376 11.3443 11.3443 12.2603 12.2603 12.2741 12.2741 13.7416 13.7416 13.7661 13.7661 14.1616 14.1616 14.1767 14.1767 15.5952 15.5952 15.6039 15.6039 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 0.0010 0.0010 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2056 PWs) bands (ev): -50.1247 -50.1247 -50.1140 -50.1140 -24.5558 -24.5558 -24.5242 -24.5242 -23.7587 -23.7587 -23.7264 -23.7264 -23.6989 -23.6989 -23.6606 -23.6606 2.2128 2.2128 3.4891 3.4891 8.7038 8.7038 9.9457 9.9457 10.3920 10.3920 11.0267 11.0267 11.4672 11.4672 12.0000 12.0000 13.3269 13.3269 13.8651 13.8651 14.3610 14.3610 14.9932 14.9932 15.8533 15.8533 15.9072 15.9072 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 k = 0.1111 0.3208 0.1278 ( 2063 PWs) bands (ev): -50.1232 -50.1232 -50.1156 -50.1156 -24.5505 -24.5505 -24.5282 -24.5282 -23.7486 -23.7486 -23.7257 -23.7257 -23.6995 -23.6995 -23.6725 -23.6725 2.3684 2.3684 3.2595 3.2595 8.9299 8.9299 9.9198 9.9198 10.3681 10.3681 10.9942 10.9942 11.5854 11.5854 11.9923 11.9923 13.3197 13.3197 13.6905 13.6905 14.2473 14.2473 14.8247 14.8247 15.7806 15.7806 16.0821 16.0821 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 k = 0.1111 0.3208-0.2556 ( 2070 PWs) bands (ev): -50.1194 -50.1194 -50.1194 -50.1194 -24.5388 -24.5388 -24.5385 -24.5385 -23.7302 -23.7302 -23.7299 -23.7299 -23.6940 -23.6940 -23.6939 -23.6939 2.7781 2.7781 2.7800 2.7800 9.4328 9.4328 9.4359 9.4359 10.7540 10.7540 10.7608 10.7608 11.8291 11.8291 11.8454 11.8454 13.3445 13.3445 13.3559 13.3559 14.5026 14.5026 14.5059 14.5059 15.9521 15.9521 15.9617 15.9617 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 k = 0.1111 0.4491-0.0000 ( 2062 PWs) bands (ev): -50.1204 -50.1204 -50.1099 -50.1099 -24.5679 -24.5679 -24.5408 -24.5408 -23.7703 -23.7703 -23.7533 -23.7533 -23.7142 -23.7142 -23.6624 -23.6624 3.2242 3.2242 3.8902 3.8902 8.4085 8.4085 9.5660 9.5660 9.5806 9.5806 10.6887 10.6887 11.1837 11.1837 11.5274 11.5274 13.5196 13.5196 13.7747 13.7747 14.4069 14.4069 15.4704 15.4704 15.5741 15.5741 15.9097 15.9097 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 k = 0.1111 0.4491 0.1278 ( 2063 PWs) bands (ev): -50.1189 -50.1189 -50.1114 -50.1114 -24.5633 -24.5633 -24.5441 -24.5441 -23.7630 -23.7630 -23.7523 -23.7523 -23.7123 -23.7123 -23.6743 -23.6743 3.3221 3.3221 3.7943 3.7943 8.4471 8.4471 8.9758 8.9758 10.2211 10.2211 10.6788 10.6788 11.3056 11.3056 11.5345 11.5345 13.3062 13.3062 13.3991 13.3991 14.7707 14.7707 15.3755 15.3755 15.8240 15.8240 16.0307 16.0307 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 k = 0.1111 0.4491-0.2556 ( 2062 PWs) bands (ev): -50.1151 -50.1151 -50.1151 -50.1151 -24.5533 -24.5533 -24.5528 -24.5528 -23.7533 -23.7533 -23.7528 -23.7528 -23.6987 -23.6987 -23.6987 -23.6987 3.5571 3.5571 3.5611 3.5611 8.6045 8.6045 8.6074 8.6074 10.6068 10.6068 10.6077 10.6077 11.4709 11.4709 11.4826 11.4826 13.1332 13.1332 13.1400 13.1400 15.1277 15.1277 15.1311 15.1311 15.9685 15.9685 15.9705 15.9705 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 k = 0.1111 0.5774-0.0000 ( 2042 PWs) bands (ev): -50.1187 -50.1187 -50.1082 -50.1082 -24.5729 -24.5729 -24.5475 -24.5475 -23.7762 -23.7762 -23.7637 -23.7637 -23.7188 -23.7188 -23.6631 -23.6631 3.7613 3.7613 4.1526 4.1526 7.5474 7.5474 9.2721 9.2721 9.8438 9.8438 10.7936 10.7936 11.1512 11.1512 11.2534 11.2534 13.3091 13.3091 14.0049 14.0049 14.4115 14.4115 15.4069 15.4069 15.7639 15.7639 15.8785 15.8785 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 0.9902 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1278 ( 2057 PWs) bands (ev): -50.1172 -50.1172 -50.1097 -50.1097 -24.5685 -24.5685 -24.5506 -24.5506 -23.7701 -23.7701 -23.7626 -23.7626 -23.7157 -23.7157 -23.6749 -23.6749 3.8251 3.8251 4.1024 4.1024 7.6910 7.6910 8.7433 8.7433 10.2538 10.2538 10.6975 10.6975 11.1926 11.1926 11.3853 11.3853 13.2730 13.2730 13.3323 13.3323 15.3772 15.3772 15.4423 15.4423 15.6908 15.6908 15.8620 15.8620 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 k = 0.1111 0.5774-0.2556 ( 2060 PWs) bands (ev): -50.1135 -50.1135 -50.1135 -50.1135 -24.5593 -24.5593 -24.5587 -24.5587 -23.7629 -23.7629 -23.7622 -23.7622 -23.6999 -23.6999 -23.6998 -23.6998 3.9678 3.9678 3.9734 3.9734 8.1069 8.1069 8.1110 8.1110 10.5675 10.5675 10.5725 10.5725 11.3428 11.3428 11.3511 11.3511 13.1222 13.1222 13.1285 13.1285 15.5339 15.5339 15.5487 15.5487 15.9376 15.9376 15.9483 15.9483 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 k = 0.2222 0.3849-0.0000 ( 2059 PWs) bands (ev): -50.1207 -50.1207 -50.1102 -50.1102 -24.5665 -24.5665 -24.5389 -24.5389 -23.7642 -23.7642 -23.7493 -23.7493 -23.7190 -23.7190 -23.6652 -23.6652 3.1083 3.1083 3.8441 3.8441 9.2292 9.2292 9.4545 9.4545 9.5660 9.5660 10.5984 10.5984 10.6701 10.6701 11.3671 11.3671 13.7412 13.7412 13.8498 13.8498 14.2686 14.2686 15.4667 15.4667 15.4781 15.4781 15.9153 15.9153 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 k = 0.2222 0.3849 0.1278 ( 2074 PWs) bands (ev): -50.1192 -50.1192 -50.1117 -50.1117 -24.5618 -24.5618 -24.5423 -24.5423 -23.7561 -23.7561 -23.7476 -23.7476 -23.7179 -23.7179 -23.6777 -23.6777 3.2124 3.2124 3.7332 3.7332 9.1165 9.1165 9.1479 9.1479 10.0857 10.0857 10.6453 10.6453 10.7556 10.7556 11.2828 11.2828 13.4229 13.4229 13.7999 13.7999 14.3222 14.3222 15.3324 15.3324 15.8358 15.8358 16.0353 16.0353 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 k = 0.2222 0.3849-0.2556 ( 2078 PWs) bands (ev): -50.1155 -50.1155 -50.1155 -50.1155 -24.5518 -24.5518 -24.5510 -24.5510 -23.7469 -23.7469 -23.7460 -23.7460 -23.7040 -23.7040 -23.7039 -23.7039 3.4666 3.4666 3.4719 3.4719 9.0309 9.0309 9.0348 9.0348 10.5311 10.5311 10.5382 10.5382 11.0172 11.0172 11.0398 11.0398 13.3629 13.3629 13.3691 13.3691 14.9092 14.9092 14.9103 14.9103 16.0317 16.0317 16.0461 16.0461 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 k = 0.2222 0.5132-0.0000 ( 2057 PWs) bands (ev): -50.1181 -50.1181 -50.1076 -50.1076 -24.5735 -24.5735 -24.5484 -24.5484 -23.7669 -23.7669 -23.7638 -23.7638 -23.7330 -23.7330 -23.6685 -23.6685 3.9307 3.9307 4.1552 4.1552 8.1980 8.1980 9.1283 9.1283 9.9999 9.9999 10.1319 10.1319 10.5148 10.5148 11.0727 11.0727 13.6256 13.6256 14.1846 14.1846 14.4272 14.4272 15.2115 15.2115 15.7990 15.7990 15.8376 15.8376 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1278 ( 2057 PWs) bands (ev): -50.1166 -50.1166 -50.1092 -50.1092 -24.5692 -24.5692 -24.5515 -24.5515 -23.7621 -23.7621 -23.7605 -23.7605 -23.7299 -23.7299 -23.6813 -23.6813 3.9705 3.9705 4.1295 4.1295 8.3094 8.3094 8.9335 8.9335 10.0681 10.0681 10.2904 10.2904 10.5329 10.5329 10.8664 10.8664 13.4994 13.4994 13.6916 13.6916 14.9317 14.9317 15.5569 15.5569 15.8248 15.8248 15.8464 15.8464 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 k = 0.2222 0.5132-0.2556 ( 2066 PWs) bands (ev): -50.1129 -50.1129 -50.1129 -50.1129 -24.5602 -24.5602 -24.5592 -24.5592 -23.7585 -23.7585 -23.7571 -23.7571 -23.7099 -23.7099 -23.7097 -23.7097 4.0524 4.0524 4.0618 4.0618 8.5882 8.5882 8.5939 8.5939 10.3108 10.3108 10.3231 10.3231 10.5681 10.5681 10.5763 10.5763 13.4108 13.4108 13.4157 13.4157 15.4685 15.4685 15.4709 15.4709 15.8236 15.8236 15.8314 15.8314 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 k = 0.3333 0.5774-0.0000 ( 2052 PWs) bands (ev): -50.1172 -50.1172 -50.1068 -50.1068 -24.5755 -24.5755 -24.5512 -24.5512 -23.7678 -23.7678 -23.7571 -23.7571 -23.7489 -23.7489 -23.6715 -23.6715 4.2619 4.2619 4.2743 4.2743 8.5735 8.5735 8.9385 8.9385 8.9427 8.9427 10.3992 10.3992 10.4145 10.4145 10.9703 10.9703 13.9002 13.9002 13.9166 13.9166 15.0445 15.0445 15.0957 15.0957 15.2807 15.2807 15.7604 15.7604 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 k = 0.3333 0.5774 0.1278 ( 2046 PWs) bands (ev): -50.1156 -50.1156 -50.1083 -50.1083 -24.5714 -24.5714 -24.5541 -24.5541 -23.7651 -23.7651 -23.7516 -23.7516 -23.7453 -23.7453 -23.6848 -23.6848 4.2646 4.2646 4.2770 4.2770 8.8435 8.8435 8.9172 8.9172 8.9182 8.9182 10.4448 10.4448 10.4560 10.4560 10.4959 10.4959 13.6992 13.6992 13.7067 13.7067 15.3552 15.3552 15.3825 15.3825 15.4238 15.4238 15.7151 15.7151 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 k = 0.3333 0.5774-0.2556 ( 2076 PWs) bands (ev): -50.1120 -50.1120 -50.1120 -50.1120 -24.5627 -24.5627 -24.5616 -24.5616 -23.7593 -23.7593 -23.7574 -23.7574 -23.7161 -23.7161 -23.7155 -23.7155 4.2674 4.2674 4.2798 4.2798 8.8942 8.8942 8.8964 8.8964 9.5666 9.5666 9.5894 9.5894 10.4922 10.4922 10.4985 10.4985 13.5377 13.5377 13.5417 13.5417 15.5423 15.5423 15.5458 15.5458 15.8923 15.8923 15.9154 15.9154 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 the Fermi energy is 14.0677 ev ! total energy = -319.40746238 Ry Harris-Foulkes estimate = -319.40746238 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.71220132 Ry hartree contribution = 75.70695271 Ry xc contribution = -49.69340045 Ry ewald contribution = -227.70878464 Ry smearing contrib. (-TS) = -0.00002868 Ry convergence has been achieved in 9 iterations Writing output data file VP.save init_run : 1.45s CPU 1.56s WALL ( 1 calls) electrons : 28.43s CPU 29.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.74s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 22.89s CPU 23.50s WALL ( 10 calls) sum_band : 4.58s CPU 4.64s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.94s CPU 0.99s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 756 calls) cegterg : 22.08s CPU 22.51s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.48s WALL ( 360 calls) addusdens : 0.80s CPU 0.79s WALL ( 10 calls) Called by *egterg: h_psi : 12.27s CPU 12.73s WALL ( 1645 calls) s_psi : 1.07s CPU 1.03s WALL ( 1645 calls) g_psi : 0.02s CPU 0.02s WALL ( 1249 calls) cdiaghg : 7.78s CPU 7.65s WALL ( 1573 calls) cegterg:over : 0.58s CPU 0.59s WALL ( 1249 calls) cegterg:upda : 0.41s CPU 0.43s WALL ( 1249 calls) cegterg:last : 0.18s CPU 0.16s WALL ( 366 calls) cdiaghg:chol : 0.43s CPU 0.43s WALL ( 1573 calls) cdiaghg:inve : 0.16s CPU 0.23s WALL ( 1573 calls) cdiaghg:para : 0.46s CPU 0.45s WALL ( 3146 calls) Called by h_psi: h_psi:vloc : 10.03s CPU 10.53s WALL ( 1645 calls) h_psi:vnl : 2.22s CPU 2.18s WALL ( 1645 calls) add_vuspsi : 1.20s CPU 1.21s WALL ( 1645 calls) General routines calbec : 1.29s CPU 1.25s WALL ( 2005 calls) fft : 0.12s CPU 0.11s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 10.61s CPU 11.14s WALL ( 223364 calls) interpolate : 0.06s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 4.88s CPU 5.15s WALL ( 223748 calls) PWSCF : 32.54s CPU 35.15s WALL This run was terminated on: 21: 8:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=