Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:51:54 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 18 11 3 720 347 57 Max 19 12 4 727 361 66 Sum 649 397 121 25993 12707 2211 bravais-lattice index = 14 lattice parameter (alat) = 5.4046 a.u. unit-cell volume = 267.6993 (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 = 50.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.404616 celldm(2)= 1.000000 celldm(3)= 1.958042 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 1.958042 ) 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 0.510714 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 0.1276786), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2553571), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1276786), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2553571), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1276786), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2553571), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1276786), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2553571), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1276786), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2553571), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1276786), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2553571), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1276786), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2553571), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1276786), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2553571), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1276786), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2553571), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1276786), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2553571), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1276786), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2553571), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1276786), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2553571), 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: 25993 G-vectors FFT dimensions: ( 32, 32, 64) Smooth grid: 12707 G-vectors FFT dimensions: ( 25, 25, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 100, 46) NL pseudopotentials 0.07 Mb ( 50, 96) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 724) G-vector shells 0.00 Mb ( 346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 100, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.13 Mb ( 96, 2, 46) Arrays for rho mixing 0.25 Mb ( 2048, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 37.99819, renormalised to 38.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 17.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5.2 secs total energy = -319.04830550 Ry Harris-Foulkes estimate = -319.35422348 Ry estimated scf accuracy < 0.38745202 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.8 total cpu time spent up to now is 8.3 secs total energy = -318.66752876 Ry Harris-Foulkes estimate = -319.97394699 Ry estimated scf accuracy < 5.15606109 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.1 total cpu time spent up to now is 11.0 secs total energy = -319.28556680 Ry Harris-Foulkes estimate = -319.30246234 Ry estimated scf accuracy < 0.04067278 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.9 total cpu time spent up to now is 13.0 secs total energy = -319.29359650 Ry Harris-Foulkes estimate = -319.29397669 Ry estimated scf accuracy < 0.00100519 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 4.1 total cpu time spent up to now is 15.5 secs total energy = -319.29388229 Ry Harris-Foulkes estimate = -319.29389332 Ry estimated scf accuracy < 0.00003121 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 2.8 total cpu time spent up to now is 17.6 secs total energy = -319.29389037 Ry Harris-Foulkes estimate = -319.29389008 Ry estimated scf accuracy < 0.00000107 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 3.5 total cpu time spent up to now is 19.7 secs total energy = -319.29389053 Ry Harris-Foulkes estimate = -319.29389053 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.8 total cpu time spent up to now is 21.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1547 PWs) bands (ev): -40.0682 -40.0682 -39.9671 -39.9671 -15.9200 -15.9200 -15.5174 -15.5174 -13.6465 -13.6465 -13.0114 -13.0114 -12.9766 -12.9766 -12.8784 -12.8784 -1.8740 -1.8740 10.4119 10.4119 11.4083 11.4083 11.4113 11.4113 13.1089 13.1089 16.1481 16.1481 17.2182 17.2182 17.2897 17.2897 17.9886 17.9886 19.7303 19.7303 19.9036 19.9036 20.2223 20.2223 20.9685 20.9685 21.5062 21.5062 21.6825 21.6825 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 0.9998 0.9998 0.0134 0.0134 k = 0.0000 0.0000 0.1277 ( 1566 PWs) bands (ev): -40.0553 -40.0553 -39.9810 -39.9810 -15.8576 -15.8576 -15.5562 -15.5562 -13.5929 -13.5929 -13.1103 -13.1103 -12.9649 -12.9649 -12.8907 -12.8907 -1.8367 -1.8367 10.3280 10.3280 11.4113 11.4113 11.4142 11.4142 13.1095 13.1095 16.3988 16.3988 17.3119 17.3119 17.3862 17.3862 18.3192 18.3192 19.6286 19.6286 19.7995 19.7995 20.2178 20.2178 20.5693 20.5693 21.6366 21.6366 21.8196 21.8196 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 0.2835 0.2835 0.0000 0.0000 k = 0.0000 0.0000-0.2554 ( 1596 PWs) bands (ev): -40.0302 -40.0302 -40.0076 -40.0076 -15.7655 -15.7655 -15.6245 -15.6245 -13.5023 -13.5023 -13.2465 -13.2465 -12.9461 -12.9461 -12.9101 -12.9101 -1.7996 -1.7996 10.2474 10.2474 11.4142 11.4142 11.4170 11.4170 13.1101 13.1101 16.6952 16.6952 17.4133 17.4133 17.4909 17.4909 18.6857 18.6857 19.5385 19.5385 19.7074 19.7074 20.1416 20.1416 20.2132 20.2132 21.7522 21.7522 21.9451 21.9451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1581 PWs) bands (ev): -40.0520 -40.0520 -39.9509 -39.9509 -15.9294 -15.9294 -15.5594 -15.5594 -13.6743 -13.6743 -13.0834 -13.0834 -13.0130 -13.0130 -12.9510 -12.9510 -1.6964 -1.6964 9.4274 9.4274 10.6784 10.6784 11.1249 11.1249 14.6790 14.6790 16.3962 16.3962 16.9762 16.9762 17.7054 17.7054 18.0034 18.0034 19.0666 19.0666 20.1937 20.1937 20.8109 20.8109 21.5702 21.5702 21.9373 21.9373 22.1005 22.1005 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 0.9812 0.9812 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1277 ( 1583 PWs) bands (ev): -40.0381 -40.0381 -39.9651 -39.9651 -15.8725 -15.8725 -15.5930 -15.5930 -13.6206 -13.6206 -13.1383 -13.1383 -13.0398 -13.0398 -12.9665 -12.9665 -1.6628 -1.6628 9.4317 9.4317 10.6096 10.6096 11.1296 11.1296 14.7043 14.7043 16.6158 16.6158 17.3207 17.3207 17.8096 17.8096 17.9480 17.9480 18.9531 18.9531 20.0970 20.0970 20.4181 20.4181 21.6354 21.6354 21.8974 21.8974 22.2204 22.2204 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 0.3026 0.3026 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2554 ( 1584 PWs) bands (ev): -40.0128 -40.0128 -39.9908 -39.9908 -15.7901 -15.7901 -15.6516 -15.6516 -13.5314 -13.5314 -13.2635 -13.2635 -13.0269 -13.0269 -12.9874 -12.9874 -1.6293 -1.6293 9.4362 9.4362 10.5431 10.5431 11.1343 11.1343 14.7269 14.7269 16.8734 16.8734 17.8664 17.8664 17.9260 17.9260 18.0042 18.0042 18.4498 18.4498 20.0076 20.0076 20.0617 20.0617 21.7689 21.7689 21.7869 21.7869 22.2171 22.2171 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 0.2566-0.0000 ( 1597 PWs) bands (ev): -40.0080 -40.0080 -39.9095 -39.9095 -15.9648 -15.9648 -15.6775 -15.6775 -13.7467 -13.7467 -13.3156 -13.3156 -13.1282 -13.1282 -13.0105 -13.0105 -1.2003 -1.2003 6.9657 6.9657 10.5162 10.5162 11.3268 11.3268 14.9370 14.9370 16.2078 16.2078 17.2465 17.2465 18.3906 18.3906 18.8890 18.8890 19.9580 19.9580 20.8479 20.8479 21.2442 21.2442 22.4052 22.4052 22.9496 22.9496 23.0081 23.0081 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 0.2566 0.1277 ( 1590 PWs) bands (ev): -39.9942 -39.9942 -39.9232 -39.9232 -15.9210 -15.9210 -15.6996 -15.6996 -13.6951 -13.6951 -13.3201 -13.3201 -13.1440 -13.1440 -13.0809 -13.0809 -1.1750 -1.1750 6.9755 6.9755 10.5251 10.5251 11.2892 11.2892 15.1204 15.1204 16.1312 16.1312 17.5000 17.5000 18.3285 18.3285 19.0179 19.0179 20.0229 20.0229 20.5345 20.5345 21.1665 21.1665 21.9673 21.9673 22.3915 22.3915 22.9018 22.9018 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 0.2566-0.2554 ( 1598 PWs) bands (ev): -39.9693 -39.9693 -39.9487 -39.9487 -15.8624 -15.8624 -15.7365 -15.7365 -13.6165 -13.6165 -13.3548 -13.3548 -13.1735 -13.1735 -13.1349 -13.1349 -1.1498 -1.1498 6.9853 6.9853 10.5340 10.5340 11.2523 11.2523 15.3280 15.3280 16.0603 16.0603 17.8609 17.8609 18.1722 18.1722 19.1732 19.1732 19.9139 19.9139 20.3413 20.3413 21.0915 21.0915 21.7249 21.7249 21.9208 21.9208 22.6850 22.6850 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1598 PWs) bands (ev): -39.9569 -39.9569 -39.8619 -39.8619 -16.0231 -16.0231 -15.8377 -15.8377 -13.8274 -13.8274 -13.5602 -13.5602 -13.2632 -13.2632 -13.0145 -13.0145 -0.4696 -0.4696 4.8421 4.8421 9.9497 9.9497 12.0561 12.0561 14.6546 14.6546 14.7454 14.7454 18.1180 18.1180 19.8449 19.8449 20.2671 20.2671 20.5037 20.5037 21.5913 21.5913 22.4445 22.4445 22.9792 22.9792 23.1838 23.1838 23.9501 23.9501 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 0.9171 0.9171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1277 ( 1598 PWs) bands (ev): -39.9437 -39.9437 -39.8753 -39.8753 -15.9938 -15.9938 -15.8482 -15.8482 -13.7832 -13.7832 -13.5561 -13.5561 -13.2661 -13.2661 -13.0939 -13.0939 -0.4524 -0.4524 4.8575 4.8575 9.9625 9.9625 12.0262 12.0262 14.6475 14.6475 14.8602 14.8602 18.3252 18.3252 19.6410 19.6410 20.3223 20.3223 20.6313 20.6313 21.7025 21.7025 22.0473 22.0473 22.7347 22.7347 22.8802 22.8802 23.4600 23.4600 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2554 ( 1594 PWs) bands (ev): -39.9189 -39.9189 -39.9001 -39.9001 -15.9574 -15.9574 -15.8657 -15.8657 -13.7242 -13.7242 -13.5563 -13.5563 -13.2521 -13.2521 -13.2008 -13.2008 -0.4353 -0.4353 4.8729 4.8729 9.9754 9.9754 11.9965 11.9965 14.5721 14.5721 15.0736 15.0736 18.5247 18.5247 19.3140 19.3140 20.7742 20.7742 20.8721 20.8721 21.4328 21.4328 21.5751 21.5751 22.6132 22.6132 22.7630 22.7630 22.8479 22.8479 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 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1594 PWs) bands (ev): -39.9233 -39.9233 -39.8303 -39.8303 -16.0651 -16.0651 -15.9638 -15.9638 -13.8687 -13.8687 -13.7193 -13.7193 -13.3228 -13.3228 -13.0135 -13.0135 0.2907 0.2907 3.3598 3.3598 9.6274 9.6274 12.7469 12.7469 13.6436 13.6436 14.5187 14.5187 18.7381 18.7381 19.6208 19.6208 21.0475 21.0475 22.1511 22.1511 22.4539 22.4539 22.7197 22.7198 23.0878 23.0878 23.5238 23.5238 24.1134 24.1134 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 0.0000 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 0.5132 0.1277 ( 1607 PWs) bands (ev): -39.9105 -39.9105 -39.8438 -39.8438 -16.0441 -16.0441 -15.9683 -15.9683 -13.8292 -13.8292 -13.7154 -13.7154 -13.3165 -13.3165 -13.0941 -13.0941 0.3020 0.3020 3.3798 3.3798 9.6424 9.6424 12.6891 12.6891 13.5641 13.5641 14.6840 14.6840 18.9748 18.9748 19.9113 19.9113 20.9891 20.9891 21.6944 21.6944 22.4134 22.4134 22.4903 22.4903 22.8991 22.8991 24.0161 24.0161 24.1655 24.1655 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2554 ( 1606 PWs) bands (ev): -39.8861 -39.8861 -39.8684 -39.8684 -16.0171 -16.0171 -15.9784 -15.9784 -13.7773 -13.7773 -13.7164 -13.7164 -13.2791 -13.2791 -13.2130 -13.2130 0.3132 0.3132 3.3997 3.3997 9.6574 9.6574 12.6327 12.6327 13.4885 13.4885 14.8624 14.8624 19.2290 19.2290 20.1928 20.1928 21.0937 21.0937 21.3740 21.3740 22.1938 22.1938 22.4566 22.4566 22.5559 22.5559 23.5814 23.5814 24.0045 24.0045 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 = 0.1111 0.1925-0.0000 ( 1598 PWs) bands (ev): -40.0213 -40.0213 -39.9223 -39.9223 -15.9521 -15.9521 -15.6389 -15.6389 -13.7223 -13.7223 -13.2433 -13.2433 -13.0879 -13.0879 -13.0118 -13.0118 -1.3596 -1.3596 7.6422 7.6422 10.5473 10.5473 11.1376 11.1376 15.6233 15.6233 16.5223 16.5223 16.7112 16.7112 17.3621 17.3621 18.8924 18.8924 20.0776 20.0776 20.2750 20.2750 21.3642 21.3642 21.7130 21.7130 22.5404 22.5404 23.1354 23.1354 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1277 ( 1594 PWs) bands (ev): -40.0077 -40.0077 -39.9361 -39.9361 -15.9043 -15.9043 -15.6645 -15.6645 -13.6693 -13.6693 -13.2514 -13.2514 -13.1135 -13.1135 -13.0717 -13.0717 -1.3319 -1.3319 7.6454 7.6454 10.5745 10.5745 11.0938 11.0938 15.6573 15.6573 16.6578 16.6578 16.7798 16.7798 17.6230 17.6230 19.0171 19.0171 19.5644 19.5644 20.3040 20.3040 21.0911 21.0911 21.8420 21.8420 22.0959 22.0959 22.9810 22.9810 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 = 0.1111 0.1925-0.2554 ( 1588 PWs) bands (ev): -39.9824 -39.9824 -39.9614 -39.9614 -15.8387 -15.8387 -15.7075 -15.7075 -13.5858 -13.5858 -13.3106 -13.3106 -13.1461 -13.1461 -13.1040 -13.1040 -1.3044 -1.3044 7.6485 7.6485 10.6036 10.6036 11.0487 11.0487 15.6918 15.6918 16.6121 16.6121 17.0899 17.0899 18.0671 18.0671 18.9344 18.9344 19.1735 19.1735 20.1151 20.1151 20.8872 20.8872 21.6419 21.6419 21.9965 21.9965 22.9471 22.9471 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 0.2118 0.2118 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1593 PWs) bands (ev): -39.9735 -39.9735 -39.8774 -39.8774 -15.9999 -15.9999 -15.7760 -15.7760 -13.7892 -13.7892 -13.4733 -13.4733 -13.2452 -13.2452 -13.0295 -13.0295 -0.7416 -0.7416 5.5994 5.5994 9.8492 9.8492 11.8253 11.8253 15.3417 15.3417 15.5274 15.5274 17.5575 17.5575 18.3667 18.3667 20.1094 20.1094 20.4928 20.4928 21.0189 21.0189 22.1615 22.1615 22.7904 22.7904 22.9055 22.9055 24.0741 24.0741 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 = 0.1111 0.3208 0.1277 ( 1594 PWs) bands (ev): -39.9603 -39.9603 -39.8910 -39.8910 -15.9657 -15.9657 -15.7905 -15.7905 -13.7411 -13.7411 -13.4661 -13.4661 -13.2541 -13.2541 -13.1115 -13.1115 -0.7219 -0.7219 5.6060 5.6060 9.8910 9.8910 11.8014 11.8014 15.2867 15.2867 15.6765 15.6765 17.7767 17.7767 18.2371 18.2371 20.0746 20.0746 20.6953 20.6953 20.9521 20.9521 21.5931 21.5931 22.5142 22.5142 22.8279 22.8279 23.9068 23.9068 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 0.9068 0.9068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.2554 ( 1592 PWs) bands (ev): -39.9354 -39.9354 -39.9160 -39.9160 -15.9222 -15.9222 -15.8142 -15.8142 -13.6742 -13.6742 -13.4625 -13.4625 -13.2564 -13.2564 -13.2154 -13.2154 -0.7022 -0.7022 5.6125 5.6125 9.9333 9.9333 11.7775 11.7775 15.2334 15.2334 15.8457 15.8457 18.0377 18.0377 18.0917 18.0917 20.2702 20.2702 20.5417 20.5417 20.9710 20.9710 21.0552 21.0552 22.2695 22.2695 22.7677 22.7677 23.8584 23.8584 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 = 0.1111 0.4491-0.0000 ( 1598 PWs) bands (ev): -39.9313 -39.9313 -39.8378 -39.8378 -16.0509 -16.0509 -15.9165 -15.9165 -13.8385 -13.8385 -13.6725 -13.6725 -13.3528 -13.3528 -13.0369 -13.0369 0.0567 0.0567 3.8425 3.8425 9.3930 9.3930 12.5130 12.5130 14.1965 14.1965 15.2179 15.2179 18.4653 18.4653 19.4626 19.4626 20.5807 20.5807 21.2661 21.2661 21.8765 21.8765 21.9364 21.9364 23.5024 23.5024 24.1696 24.1696 24.3451 24.3452 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 = 0.1111 0.4491 0.1277 ( 1598 PWs) bands (ev): -39.9185 -39.9185 -39.8508 -39.8508 -16.0274 -16.0274 -15.9229 -15.9229 -13.7994 -13.7994 -13.6605 -13.6605 -13.3504 -13.3504 -13.1217 -13.1217 0.0700 0.0700 3.8546 3.8546 9.4318 9.4318 12.4767 12.4767 14.1326 14.1326 15.3823 15.3823 18.5839 18.5839 19.6302 19.6302 20.3330 20.3330 20.9812 20.9812 21.6324 21.6324 22.2920 22.2920 23.6985 23.6985 24.0883 24.0883 24.2076 24.2076 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 0.3505 0.3505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2554 ( 1598 PWs) bands (ev): -39.8937 -39.8937 -39.8758 -39.8758 -15.9987 -15.9987 -15.9344 -15.9344 -13.7539 -13.7539 -13.6439 -13.6439 -13.3183 -13.3183 -13.2471 -13.2471 0.0833 0.0833 3.8667 3.8667 9.4711 9.4711 12.4410 12.4410 14.0705 14.0705 15.5654 15.5654 18.6761 18.6761 19.7232 19.7232 20.4080 20.4080 20.8827 20.8827 21.0085 21.0085 22.8239 22.8239 23.5353 23.5353 23.7054 23.7054 24.0302 24.0302 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 = 0.1111 0.5774-0.0000 ( 1598 PWs) bands (ev): -39.9146 -39.9146 -39.8219 -39.8219 -16.0688 -16.0688 -15.9812 -15.9812 -13.8477 -13.8477 -13.7595 -13.7595 -13.3860 -13.3860 -13.0384 -13.0384 0.5899 0.5899 2.9740 2.9740 9.2388 9.2388 13.0644 13.0644 13.4699 13.4699 15.1106 15.1106 18.7782 18.7782 19.7393 19.7393 21.0301 21.0301 21.4466 21.4466 22.2370 22.2370 22.3102 22.3102 23.1360 23.1360 24.1726 24.1726 25.0965 25.0966 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 = 0.1111 0.5774 0.1277 ( 1601 PWs) bands (ev): -39.9016 -39.9016 -39.8352 -39.8352 -16.0487 -16.0487 -15.9854 -15.9854 -13.8121 -13.8121 -13.7475 -13.7475 -13.3782 -13.3782 -13.1235 -13.1235 0.5994 0.5994 2.9899 2.9899 9.2748 9.2748 13.0004 13.0004 13.4176 13.4176 15.2689 15.2689 18.9638 18.9638 20.0106 20.0106 20.8879 20.8879 21.1012 21.1012 21.4940 21.4940 23.0523 23.0523 23.7013 23.7013 23.8255 23.8255 24.7060 24.7060 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 = 0.1111 0.5774-0.2554 ( 1610 PWs) bands (ev): -39.8774 -39.8774 -39.8600 -39.8600 -16.0211 -16.0211 -15.9969 -15.9969 -13.7760 -13.7760 -13.7280 -13.7280 -13.3338 -13.3338 -13.2533 -13.2533 0.6090 0.6090 3.0057 3.0057 9.3110 9.3110 12.9380 12.9380 13.3670 13.3670 15.4416 15.4416 19.1854 19.1854 20.1384 20.1384 20.7887 20.7887 21.0551 21.0551 21.2076 21.2076 23.0348 23.0348 23.5115 23.5115 23.9304 23.9304 24.4970 24.4971 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 = 0.2222 0.3849-0.0000 ( 1602 PWs) bands (ev): -39.9344 -39.9344 -39.8409 -39.8409 -16.0418 -16.0418 -15.8902 -15.8902 -13.8091 -13.8091 -13.6452 -13.6452 -13.3949 -13.3949 -13.0608 -13.0608 -0.0289 -0.0289 4.0903 4.0903 9.1300 9.1300 12.4546 12.4546 14.5419 14.5419 16.3925 16.3925 17.5564 17.5564 18.9749 18.9749 20.5501 20.5501 20.8964 20.8964 21.4503 21.4503 22.0308 22.0308 23.3438 23.3438 24.2336 24.2336 24.5506 24.5506 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 = 0.2222 0.3849 0.1277 ( 1602 PWs) bands (ev): -39.9214 -39.9214 -39.8541 -39.8541 -16.0169 -16.0169 -15.8979 -15.8979 -13.7694 -13.7694 -13.6245 -13.6245 -13.3963 -13.3963 -13.1511 -13.1511 -0.0148 -0.0148 4.0943 4.0943 9.1915 9.1915 12.4307 12.4307 14.5132 14.5132 16.5380 16.5380 17.8211 17.8211 18.5364 18.5364 20.4480 20.4480 20.9247 20.9247 21.2969 21.2969 22.1431 22.1431 23.9065 23.9065 24.0276 24.0276 24.1641 24.1641 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 = 0.2222 0.3849-0.2554 ( 1608 PWs) bands (ev): -39.8970 -39.8970 -39.8790 -39.8790 -15.9866 -15.9866 -15.9111 -15.9111 -13.7254 -13.7254 -13.5923 -13.5923 -13.3637 -13.3637 -13.2914 -13.2914 -0.0008 -0.0008 4.0984 4.0984 9.2538 9.2538 12.4068 12.4068 14.4854 14.4854 16.7077 16.7077 18.1619 18.1619 18.2216 18.2216 19.9485 19.9485 20.9177 20.9177 21.3461 21.3461 22.4846 22.4846 23.6193 23.6193 23.7535 23.7535 24.3715 24.3715 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 = 0.2222 0.5132-0.0000 ( 1600 PWs) bands (ev): -39.9086 -39.9086 -39.8168 -39.8168 -16.0657 -16.0657 -15.9686 -15.9686 -13.8099 -13.8099 -13.7572 -13.7572 -13.5019 -13.5019 -13.0796 -13.0796 0.8079 0.8079 2.7875 2.7875 8.7705 8.7705 13.0591 13.0591 13.8500 13.8500 16.4058 16.4058 18.1403 18.1403 19.7085 19.7085 20.8756 20.8756 21.2665 21.2665 21.5133 21.5133 22.0848 22.0848 23.0692 23.0692 24.4079 24.4079 24.7201 24.7201 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1277 ( 1611 PWs) bands (ev): -39.8960 -39.8960 -39.8300 -39.8300 -16.0457 -16.0457 -15.9734 -15.9734 -13.7912 -13.7912 -13.7182 -13.7182 -13.4950 -13.4950 -13.1733 -13.1733 0.8175 0.8175 2.7945 2.7945 8.8297 8.8297 13.0231 13.0231 13.8241 13.8241 16.5998 16.5998 18.3612 18.3612 19.4963 19.4963 20.1019 20.1019 20.8625 20.8625 21.8399 21.8399 22.9507 22.9507 23.6668 23.6668 23.9208 23.9208 24.5455 24.5455 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 = 0.2222 0.5132-0.2554 ( 1620 PWs) bands (ev): -39.8719 -39.8719 -39.8547 -39.8547 -16.0198 -16.0198 -15.9838 -15.9838 -13.7731 -13.7731 -13.6756 -13.6756 -13.4302 -13.4302 -13.3277 -13.3277 0.8270 0.8270 2.8014 2.8014 8.8894 8.8894 12.9873 12.9873 13.7985 13.7985 16.8449 16.8449 18.7094 18.7094 19.2331 19.2331 19.3090 19.3090 21.2426 21.2426 21.9701 21.9701 22.5152 22.5152 23.8199 23.8199 24.5853 24.5853 24.7346 24.7346 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 = 0.3333 0.5774-0.0000 ( 1608 PWs) bands (ev): -39.9000 -39.9000 -39.8084 -39.8084 -16.0689 -16.0689 -15.9842 -15.9842 -13.8337 -13.8337 -13.7067 -13.7067 -13.6180 -13.6180 -13.0994 -13.0994 1.6998 1.6998 1.7877 1.7877 8.5403 8.5403 13.4717 13.4717 13.5645 13.5645 17.4770 17.4770 17.4792 17.4792 19.8186 19.8186 20.9291 20.9291 20.9451 20.9451 22.0854 22.0854 22.1495 22.1495 23.3146 23.3146 23.3706 23.3706 24.5453 24.5453 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 = 0.3333 0.5774 0.1277 ( 1614 PWs) bands (ev): -39.8869 -39.8869 -39.8219 -39.8219 -16.0498 -16.0498 -15.9886 -15.9886 -13.8152 -13.8152 -13.6375 -13.6375 -13.6361 -13.6361 -13.1969 -13.1969 1.7058 1.7058 1.7952 1.7952 8.6031 8.6031 13.4511 13.4511 13.5407 13.5407 17.7285 17.7285 17.7316 17.7316 19.7959 19.7959 19.8191 19.8191 20.2697 20.2697 23.2061 23.2061 23.2348 23.2348 23.4349 23.4349 23.5210 23.5210 23.6048 23.6048 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 = 0.3333 0.5774-0.2554 ( 1614 PWs) bands (ev): -39.8630 -39.8630 -39.8461 -39.8461 -16.0224 -16.0224 -16.0011 -16.0011 -13.7916 -13.7916 -13.6621 -13.6621 -13.4925 -13.4925 -13.3670 -13.3670 1.7118 1.7118 1.8027 1.8027 8.6663 8.6663 13.4305 13.4305 13.5170 13.5170 18.2524 18.2524 18.2945 18.2945 18.7910 18.7910 18.8487 18.8487 21.3614 21.3614 21.8282 21.8282 23.4349 23.4349 23.4841 23.4841 24.3492 24.3492 24.4299 24.4299 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 21.6240 ev ! total energy = -319.29389054 Ry Harris-Foulkes estimate = -319.29389054 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.10775434 Ry hartree contribution = 56.22194377 Ry xc contribution = -50.98364621 Ry ewald contribution = -267.42419593 Ry smearing contrib. (-TS) = -0.00023783 Ry convergence has been achieved in 8 iterations Writing output data file MoN.save init_run : 0.71s CPU 0.76s WALL ( 1 calls) electrons : 19.23s CPU 19.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.62s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.57s CPU 17.06s WALL ( 9 calls) sum_band : 2.40s CPU 2.45s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.25s CPU 0.25s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 684 calls) cegterg : 16.16s CPU 16.54s WALL ( 324 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.71s WALL ( 324 calls) addusdens : 0.09s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 8.32s CPU 8.69s WALL ( 1404 calls) s_psi : 0.90s CPU 0.81s WALL ( 1404 calls) g_psi : 0.00s CPU 0.02s WALL ( 1044 calls) cdiaghg : 6.45s CPU 6.38s WALL ( 1332 calls) cegterg:over : 0.32s CPU 0.42s WALL ( 1044 calls) cegterg:upda : 0.24s CPU 0.26s WALL ( 1044 calls) cegterg:last : 0.10s CPU 0.12s WALL ( 324 calls) cdiaghg:chol : 0.38s CPU 0.33s WALL ( 1332 calls) cdiaghg:inve : 0.26s CPU 0.22s WALL ( 1332 calls) cdiaghg:para : 0.29s CPU 0.35s WALL ( 2664 calls) Called by h_psi: h_psi:vloc : 7.29s CPU 7.54s WALL ( 1404 calls) h_psi:vnl : 1.03s CPU 1.14s WALL ( 1404 calls) add_vuspsi : 0.57s CPU 0.60s WALL ( 1404 calls) General routines calbec : 0.62s CPU 0.71s WALL ( 1728 calls) fft : 0.04s CPU 0.03s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 8.20s CPU 8.45s WALL ( 195856 calls) interpolate : 0.01s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 3.92s CPU 4.02s WALL ( 196201 calls) PWSCF : 22.08s CPU 23.66s WALL This run was terminated on: 20:52:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=