Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 23 7 1093 1093 173 Max 24 24 8 1106 1106 180 Sum 847 847 253 39627 39627 6277 bravais-lattice index = 14 lattice parameter (alat) = 6.2361 a.u. unit-cell volume = 409.8650 (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 = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.236096 celldm(2)= 1.000000 celldm(3)= 1.951515 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 1.951515 ) 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 0.512422 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( -0.9757576 ) 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 ) ( -0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( -0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( 0.9757576 ) 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 ) ( -0.9757576 ) 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 ) ( -0.9757576 ) 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 0.1281056), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2562112), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1281056), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2562112), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1281056), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2562112), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1281056), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2562112), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1281056), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2562112), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1281056), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2562112), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1281056), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2562112), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1281056), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2562112), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1281056), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2562112), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1281056), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2562112), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1281056), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2562112), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1281056), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2562112), 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: 39627 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 284, 44) NL pseudopotentials 0.29 Mb ( 142, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 1106) G-vector shells 0.00 Mb ( 522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 284, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 35.77606, renormalised to 36.00000 Starting wfc are 16 randomized atomic wfcs + 28 random wfc total cpu time spent up to now is 2.0 secs per-process dynamical memory: 23.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 6.4 total cpu time spent up to now is 13.2 secs total energy = -272.96791157 Ry Harris-Foulkes estimate = -273.07239980 Ry estimated scf accuracy < 0.13955172 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 5.1 total cpu time spent up to now is 18.0 secs total energy = -272.96887202 Ry Harris-Foulkes estimate = -273.11873279 Ry estimated scf accuracy < 0.36035271 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 3.5 total cpu time spent up to now is 21.5 secs total energy = -273.04075790 Ry Harris-Foulkes estimate = -273.04139096 Ry estimated scf accuracy < 0.00238519 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-06, avg # of iterations = 6.4 total cpu time spent up to now is 26.0 secs total energy = -273.04132098 Ry Harris-Foulkes estimate = -273.04135848 Ry estimated scf accuracy < 0.00013067 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-07, avg # of iterations = 5.3 total cpu time spent up to now is 29.9 secs total energy = -273.04137595 Ry Harris-Foulkes estimate = -273.04138207 Ry estimated scf accuracy < 0.00001713 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 2.8 total cpu time spent up to now is 32.6 secs total energy = -273.04137779 Ry Harris-Foulkes estimate = -273.04137818 Ry estimated scf accuracy < 0.00000093 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 4.5 total cpu time spent up to now is 36.4 secs total energy = -273.04137834 Ry Harris-Foulkes estimate = -273.04137840 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-10, avg # of iterations = 2.9 total cpu time spent up to now is 39.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4973 PWs) bands (ev): -43.8091 -43.8091 -43.7953 -43.7953 -20.5206 -20.5206 -20.4526 -20.4526 -19.9087 -19.9087 -19.8095 -19.8095 -19.7823 -19.7823 -19.7657 -19.7657 -2.1700 -2.1700 -0.9138 -0.9138 5.7554 5.7554 9.7282 9.7282 9.7665 9.7665 10.2176 10.2176 11.4391 11.4391 11.8681 11.8681 11.9429 11.9429 13.2361 13.2361 13.2640 13.2640 13.5084 13.5084 13.5091 13.5091 14.8778 14.8779 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 0.7326 0.7326 0.7227 0.7227 0.0000 0.0000 k = 0.0000 0.0000 0.1281 ( 4961 PWs) bands (ev): -43.8071 -43.8071 -43.7973 -43.7973 -20.5089 -20.5089 -20.4609 -20.4609 -19.8963 -19.8963 -19.8262 -19.8262 -19.7799 -19.7799 -19.7682 -19.7682 -2.0171 -2.0171 -1.1399 -1.1399 6.2485 6.2485 9.0769 9.0769 9.9086 9.9086 9.9479 9.9479 11.2332 11.2332 11.2853 11.2853 12.3347 12.3347 13.6368 13.6368 13.6389 13.6389 13.9076 13.9076 13.9200 13.9200 14.6566 14.6566 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2562 ( 4942 PWs) bands (ev): -43.8022 -43.8022 -43.8022 -43.8022 -20.4831 -20.4831 -20.4831 -20.4831 -19.8634 -19.8634 -19.8634 -19.8634 -19.7740 -19.7740 -19.7740 -19.7740 -1.6131 -1.6131 -1.6131 -1.6131 7.4978 7.4978 7.4978 7.4978 10.4339 10.4339 10.4339 10.4339 10.4764 10.4764 10.4764 10.4764 13.5062 13.5062 13.5062 13.5062 13.9524 13.9524 13.9524 13.9524 13.9581 13.9581 13.9581 13.9581 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 0.7627 0.7627 0.7627 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 4941 PWs) bands (ev): -43.8069 -43.8069 -43.7931 -43.7931 -20.5236 -20.5236 -20.4600 -20.4600 -19.9123 -19.9123 -19.8140 -19.8140 -19.7946 -19.7946 -19.7781 -19.7781 -2.0058 -2.0058 -0.8579 -0.8579 5.9683 5.9683 9.3928 9.3928 9.7278 9.7278 9.8792 9.8792 10.6696 10.6696 11.4490 11.4490 11.7333 11.7333 13.4104 13.4104 13.5059 13.5059 13.7415 13.7415 14.0307 14.0307 14.8401 14.8401 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 0.9997 0.9997 0.7670 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1281 ( 4943 PWs) bands (ev): -43.8049 -43.8049 -43.7952 -43.7952 -20.5125 -20.5125 -20.4676 -20.4676 -19.8999 -19.8999 -19.8300 -19.8300 -19.7927 -19.7927 -19.7807 -19.7807 -1.8635 -1.8635 -1.0601 -1.0601 6.4118 6.4118 8.9481 8.9481 9.5476 9.5476 9.8955 9.8955 10.4517 10.4517 11.0359 11.0359 12.5043 12.5043 13.5103 13.5103 13.5903 13.5903 13.9555 13.9555 14.2317 14.2317 14.7528 14.7528 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 0.7047 0.7047 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2562 ( 4936 PWs) bands (ev): -43.8000 -43.8000 -43.8000 -43.8000 -20.4883 -20.4883 -20.4883 -20.4883 -19.8669 -19.8669 -19.8669 -19.8669 -19.7868 -19.7868 -19.7868 -19.7868 -1.4903 -1.4903 -1.4903 -1.4903 7.5387 7.5387 7.5387 7.5387 9.9635 9.9635 9.9635 9.9635 10.3713 10.3713 10.3713 10.3713 13.4924 13.4924 13.4924 13.4924 13.9481 13.9481 13.9481 13.9481 13.9754 13.9754 13.9754 13.9754 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 0.8984 0.8984 0.8984 0.8984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 4953 PWs) bands (ev): -43.8013 -43.8013 -43.7878 -43.7878 -20.5325 -20.5325 -20.4799 -20.4799 -19.9225 -19.9225 -19.8431 -19.8431 -19.8069 -19.8069 -19.8058 -19.8058 -1.5525 -1.5525 -0.7046 -0.7046 6.5528 6.5528 8.5710 8.5710 8.9127 8.9127 9.2532 9.2532 9.6137 9.6137 10.8573 10.8573 11.8751 11.8751 13.5586 13.5586 13.8345 13.8345 14.0780 14.0780 14.7474 14.7474 14.7698 14.7698 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 0.0639 0.0639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1281 ( 4933 PWs) bands (ev): -43.7993 -43.7993 -43.7897 -43.7897 -20.5232 -20.5232 -20.4861 -20.4861 -19.9102 -19.9102 -19.8499 -19.8499 -19.8130 -19.8130 -19.8091 -19.8091 -1.4412 -1.4412 -0.8445 -0.8445 6.8256 6.8256 8.3348 8.3348 8.7542 8.7542 9.3143 9.3143 9.7567 9.7567 10.6189 10.6189 12.2290 12.2290 13.3416 13.3416 13.8873 13.8873 14.2314 14.2314 14.4672 14.4672 14.9347 14.9347 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 0.2566-0.2562 ( 4940 PWs) bands (ev): -43.7945 -43.7945 -43.7945 -43.7945 -20.5030 -20.5030 -20.5030 -20.5030 -19.8789 -19.8789 -19.8789 -19.8789 -19.8142 -19.8142 -19.8142 -19.8142 -1.1568 -1.1568 -1.1568 -1.1568 7.5131 7.5131 7.5131 7.5131 9.0780 9.0780 9.0780 9.0780 10.1437 10.1437 10.1437 10.1437 12.8722 12.8722 12.8722 12.8722 14.1284 14.1284 14.1284 14.1284 14.4371 14.4371 14.4371 14.4371 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 ( 4960 PWs) bands (ev): -43.7949 -43.7949 -43.7816 -43.7816 -20.5453 -20.5453 -20.5050 -20.5050 -19.9369 -19.9369 -19.8830 -19.8830 -19.8330 -19.8330 -19.8092 -19.8092 -0.9573 -0.9573 -0.4891 -0.4891 7.1450 7.1450 7.3144 7.3144 7.9089 7.9089 8.7529 8.7529 9.3751 9.3751 10.5553 10.5553 11.7868 11.7868 13.1855 13.1855 14.1803 14.1803 14.7452 14.7452 14.9506 14.9506 15.1433 15.1433 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 0.1281 ( 4943 PWs) bands (ev): -43.7929 -43.7929 -43.7836 -43.7836 -20.5379 -20.5379 -20.5095 -20.5095 -19.9259 -19.9259 -19.8853 -19.8853 -19.8344 -19.8344 -19.8199 -19.8199 -0.8899 -0.8899 -0.5589 -0.5589 7.0778 7.0778 7.1771 7.1771 8.2069 8.2069 8.7468 8.7468 9.5125 9.5125 10.3314 10.3314 11.9841 11.9841 12.9324 12.9324 14.3236 14.3236 14.7799 14.7799 14.8361 14.8361 15.2126 15.2126 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 0.3849-0.2562 ( 4938 PWs) bands (ev): -43.7882 -43.7882 -43.7882 -43.7882 -20.5223 -20.5223 -20.5223 -20.5223 -19.9009 -19.9009 -19.9009 -19.9009 -19.8337 -19.8337 -19.8337 -19.8337 -0.7256 -0.7256 -0.7256 -0.7256 7.0541 7.0541 7.0541 7.0541 8.5964 8.5964 8.5964 8.5964 9.8822 9.8822 9.8822 9.8822 12.4427 12.4427 12.4427 12.4427 14.5931 14.5931 14.5931 14.5931 14.8248 14.8248 14.8248 14.8248 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 ( 4954 PWs) bands (ev): -43.7907 -43.7907 -43.7776 -43.7776 -20.5553 -20.5553 -20.5227 -20.5227 -19.9484 -19.9484 -19.9081 -19.9081 -19.8462 -19.8462 -19.8103 -19.8103 -0.5709 -0.5709 -0.2330 -0.2330 6.0973 6.0973 7.4488 7.4488 7.8133 7.8133 8.6089 8.6089 9.1830 9.1830 10.4569 10.4569 11.5838 11.5838 12.7905 12.7905 14.2121 14.2121 15.2941 15.2941 15.3916 15.3916 15.4740 15.4740 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 0.1281 ( 4956 PWs) bands (ev): -43.7887 -43.7887 -43.7795 -43.7795 -20.5492 -20.5492 -20.5262 -20.5262 -19.9388 -19.9388 -19.9092 -19.9092 -19.8463 -19.8463 -19.8218 -19.8218 -0.5210 -0.5210 -0.2819 -0.2819 6.2070 6.2070 7.0031 7.0031 8.1975 8.1975 8.5855 8.5855 9.3261 9.3261 10.2036 10.2036 11.8075 11.8075 12.6998 12.6998 14.6048 14.6048 15.3339 15.3339 15.3396 15.3396 15.3744 15.3744 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 0.5132-0.2562 ( 4970 PWs) bands (ev): -43.7841 -43.7841 -43.7841 -43.7841 -20.5363 -20.5363 -20.5363 -20.5363 -19.9192 -19.9192 -19.9192 -19.9192 -19.8406 -19.8406 -19.8406 -19.8406 -0.4010 -0.4010 -0.4010 -0.4010 6.5214 6.5214 6.5214 6.5214 8.4866 8.4866 8.4866 8.4866 9.7156 9.7156 9.7156 9.7156 12.3198 12.3198 12.3198 12.3198 15.1937 15.1937 15.1937 15.1937 15.2473 15.2473 15.2473 15.2473 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 ( 4941 PWs) bands (ev): -43.8030 -43.8030 -43.7894 -43.7894 -20.5295 -20.5295 -20.4736 -20.4736 -19.9189 -19.9189 -19.8316 -19.8316 -19.8058 -19.8058 -19.7988 -19.7988 -1.6960 -1.6960 -0.7534 -0.7534 6.3687 6.3687 8.8769 8.8769 9.3080 9.3080 9.4206 9.4206 9.8305 9.8305 10.6430 10.6430 11.9790 11.9790 13.6156 13.6156 13.7167 13.7167 14.1911 14.1911 14.4053 14.4053 14.7084 14.7084 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1281 ( 4937 PWs) bands (ev): -43.8010 -43.8010 -43.7914 -43.7914 -20.5197 -20.5197 -20.4802 -20.4802 -19.9065 -19.9065 -19.8411 -19.8411 -19.8100 -19.8100 -19.8015 -19.8015 -1.5747 -1.5747 -0.9123 -0.9123 6.7052 6.7052 8.6067 8.6067 9.0156 9.0156 9.4995 9.4995 9.9221 9.9221 10.4814 10.4814 12.5186 12.5186 13.4475 13.4475 13.5112 13.5112 14.1901 14.1901 14.5167 14.5167 14.9019 14.9019 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 0.9959 0.9959 0.6909 0.6909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.2562 ( 4928 PWs) bands (ev): -43.7962 -43.7962 -43.7962 -43.7962 -20.4984 -20.4984 -20.4982 -20.4982 -19.8741 -19.8741 -19.8741 -19.8741 -19.8075 -19.8075 -19.8072 -19.8072 -1.2621 -1.2621 -1.2614 -1.2614 7.5578 7.5578 7.5604 7.5604 9.3298 9.3298 9.3422 9.3422 10.1240 10.1240 10.1385 10.1385 13.3464 13.3464 13.3541 13.3541 13.5441 13.5441 13.5470 13.5470 14.5640 14.5640 14.5762 14.5762 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 0.1657 0.1657 0.1386 0.1386 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4947 PWs) bands (ev): -43.7970 -43.7970 -43.7836 -43.7836 -20.5405 -20.5405 -20.4959 -20.4959 -19.9298 -19.9298 -19.8676 -19.8676 -19.8275 -19.8275 -19.8117 -19.8117 -1.1597 -1.1597 -0.5729 -0.5729 7.0578 7.0578 7.8876 7.8876 8.1842 8.1842 8.8847 8.8847 9.4004 9.4004 10.0026 10.0026 12.2915 12.2915 13.4336 13.4336 14.1048 14.1048 14.3676 14.3676 14.6674 14.6675 15.0578 15.0579 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1281 ( 4944 PWs) bands (ev): -43.7950 -43.7950 -43.7856 -43.7856 -20.5324 -20.5324 -20.5010 -20.5010 -19.9180 -19.9180 -19.8701 -19.8701 -19.8298 -19.8298 -19.8223 -19.8223 -1.0781 -1.0781 -0.6636 -0.6636 7.1193 7.1193 7.7088 7.7088 8.3578 8.3578 8.8839 8.8839 9.5045 9.5045 9.9255 9.9255 12.5030 12.5030 13.1927 13.1927 13.7238 13.7238 14.4046 14.4046 14.9268 14.9268 15.2307 15.2307 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 0.3208-0.2562 ( 4942 PWs) bands (ev): -43.7903 -43.7903 -43.7903 -43.7903 -20.5156 -20.5156 -20.5148 -20.5148 -19.8897 -19.8897 -19.8895 -19.8895 -19.8326 -19.8326 -19.8320 -19.8320 -0.8764 -0.8764 -0.8745 -0.8745 7.3522 7.3522 7.3570 7.3570 8.7084 8.7084 8.7209 8.7209 9.7153 9.7153 9.7334 9.7334 12.8321 12.8321 12.8359 12.8359 13.8999 13.8999 13.9015 13.9015 15.0369 15.0369 15.0462 15.0462 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 ( 4956 PWs) bands (ev): -43.7916 -43.7916 -43.7785 -43.7785 -20.5520 -20.5520 -20.5170 -20.5170 -19.9411 -19.9411 -19.8992 -19.8992 -19.8489 -19.8489 -19.8147 -19.8147 -0.6316 -0.6316 -0.3466 -0.3466 6.6136 6.6136 7.5946 7.5946 7.7392 7.7392 8.5663 8.5663 9.1192 9.1192 9.6239 9.6239 12.3876 12.3876 13.0674 13.0674 14.1491 14.1491 14.7180 14.7180 15.1546 15.1546 15.4982 15.4982 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 0.1281 ( 4961 PWs) bands (ev): -43.7897 -43.7897 -43.7805 -43.7805 -20.5455 -20.5455 -20.5208 -20.5208 -19.9307 -19.9307 -19.8997 -19.8997 -19.8499 -19.8499 -19.8270 -19.8270 -0.5884 -0.5884 -0.3867 -0.3867 6.6638 6.6638 7.1713 7.1713 8.1762 8.1762 8.5707 8.5707 9.2003 9.2003 9.5498 9.5498 12.4175 12.4175 12.9022 12.9022 14.2161 14.2161 14.9657 14.9657 15.0457 15.0457 15.4957 15.4957 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 0.4491-0.2562 ( 4966 PWs) bands (ev): -43.7851 -43.7851 -43.7851 -43.7851 -20.5324 -20.5324 -20.5312 -20.5312 -19.9096 -19.9096 -19.9089 -19.9089 -19.8464 -19.8464 -19.8458 -19.8458 -0.4875 -0.4875 -0.4844 -0.4844 6.8341 6.8341 6.8370 6.8370 8.4916 8.4916 8.4943 8.4943 9.3673 9.3673 9.3816 9.3816 12.5987 12.5987 12.6031 12.6031 14.5417 14.5417 14.5420 14.5420 15.3414 15.3414 15.3471 15.3471 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 ( 4944 PWs) bands (ev): -43.7895 -43.7895 -43.7765 -43.7765 -20.5571 -20.5571 -20.5258 -20.5258 -19.9462 -19.9462 -19.9115 -19.9115 -19.8561 -19.8561 -19.8157 -19.8157 -0.4621 -0.4621 -0.1677 -0.1677 6.0890 6.0890 7.3750 7.3750 7.9562 7.9562 8.5663 8.5663 9.0363 9.0363 9.4646 9.4646 12.3690 12.3690 12.8555 12.8555 14.1489 14.1489 15.0613 15.0613 15.4293 15.4293 15.4847 15.4847 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 0.1281 ( 4953 PWs) bands (ev): -43.7876 -43.7876 -43.7784 -43.7784 -20.5511 -20.5511 -20.5290 -20.5290 -19.9366 -19.9366 -19.9114 -19.9114 -19.8563 -19.8563 -19.8283 -19.8283 -0.4187 -0.4187 -0.2105 -0.2105 6.2171 6.2171 7.0360 7.0360 8.2156 8.2156 8.5428 8.5428 9.0863 9.0863 9.4070 9.4070 12.3730 12.3730 12.7930 12.7930 14.5469 14.5469 15.0749 15.0749 15.3077 15.3077 15.5157 15.5158 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 0.5774-0.2562 ( 4958 PWs) bands (ev): -43.7830 -43.7830 -43.7830 -43.7830 -20.5394 -20.5394 -20.5381 -20.5381 -19.9188 -19.9188 -19.9177 -19.9177 -19.8499 -19.8499 -19.8494 -19.8494 -0.3162 -0.3162 -0.3124 -0.3124 6.5627 6.5627 6.5652 6.5652 8.4571 8.4571 8.4595 8.4595 9.2289 9.2289 9.2399 9.2399 12.5643 12.5643 12.5689 12.5689 15.1041 15.1041 15.1187 15.1187 15.3325 15.3325 15.3358 15.3358 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 ( 4963 PWs) bands (ev): -43.7920 -43.7920 -43.7789 -43.7789 -20.5502 -20.5502 -20.5141 -20.5141 -19.9351 -19.9351 -19.8934 -19.8934 -19.8535 -19.8535 -19.8198 -19.8198 -0.6479 -0.6479 -0.4028 -0.4028 7.1100 7.1100 7.6854 7.6854 7.7209 7.7209 8.5365 8.5365 8.7435 8.7435 9.1994 9.1994 12.9754 12.9754 13.3557 13.3557 13.9582 13.9582 14.2111 14.2111 15.0576 15.0576 15.5324 15.5324 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 0.1281 ( 4966 PWs) bands (ev): -43.7901 -43.7901 -43.7808 -43.7808 -20.5435 -20.5435 -20.5180 -20.5180 -19.9239 -19.9239 -19.8926 -19.8926 -19.8554 -19.8554 -19.8333 -19.8333 -0.6101 -0.6101 -0.4367 -0.4367 7.0924 7.0924 7.3149 7.3149 8.1576 8.1576 8.5457 8.5457 8.8274 8.8274 9.1577 9.1577 12.9504 12.9504 13.2831 13.2831 13.5245 13.5245 14.7572 14.7572 14.9772 14.9772 15.5289 15.5289 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 0.4551 0.4551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2562 ( 4960 PWs) bands (ev): -43.7855 -43.7855 -43.7855 -43.7855 -20.5302 -20.5302 -20.5286 -20.5286 -19.9010 -19.9010 -19.8999 -19.8999 -19.8542 -19.8542 -19.8534 -19.8534 -0.5236 -0.5236 -0.5192 -0.5192 7.1167 7.1167 7.1217 7.1217 8.4564 8.4564 8.4714 8.4714 9.0022 9.0022 9.0314 9.0314 12.9198 12.9198 12.9243 12.9243 14.1066 14.1066 14.1108 14.1108 15.3723 15.3723 15.3886 15.3886 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 ( 4966 PWs) bands (ev): -43.7888 -43.7888 -43.7758 -43.7758 -20.5569 -20.5569 -20.5258 -20.5258 -19.9365 -19.9365 -19.9103 -19.9103 -19.8722 -19.8722 -19.8250 -19.8250 -0.3267 -0.3267 -0.2082 -0.2082 6.5725 6.5725 7.3778 7.3778 8.1492 8.1492 8.2204 8.2204 8.4149 8.4149 8.8512 8.8512 13.2336 13.2336 13.3719 13.3719 13.8743 13.8743 14.4143 14.4143 15.2243 15.2243 15.5695 15.5696 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 0.1281 ( 4963 PWs) bands (ev): -43.7869 -43.7869 -43.7777 -43.7777 -20.5511 -20.5511 -20.5290 -20.5290 -19.9257 -19.9257 -19.9079 -19.9079 -19.8738 -19.8738 -19.8397 -19.8397 -0.3080 -0.3080 -0.2241 -0.2241 6.6794 6.6794 7.2268 7.2268 8.2136 8.2136 8.2996 8.2996 8.4303 8.4303 8.7348 8.7348 13.0808 13.0808 13.1359 13.1359 14.1653 14.1653 14.7925 14.7925 15.2416 15.2416 15.3415 15.3415 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 0.5132-0.2562 ( 4960 PWs) bands (ev): -43.7823 -43.7823 -43.7823 -43.7823 -20.5399 -20.5399 -20.5376 -20.5376 -19.9088 -19.9088 -19.9066 -19.9066 -19.8677 -19.8677 -19.8672 -19.8672 -0.2678 -0.2678 -0.2614 -0.2614 6.9375 6.9375 6.9396 6.9396 8.3423 8.3423 8.3429 8.3429 8.4984 8.4984 8.5213 8.5213 12.9693 12.9693 12.9746 12.9746 14.7204 14.7204 14.7228 14.7228 15.2878 15.2878 15.3001 15.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4959 PWs) bands (ev): -43.7877 -43.7877 -43.7748 -43.7748 -20.5586 -20.5586 -20.5287 -20.5287 -19.9300 -19.9300 -19.9144 -19.9144 -19.8863 -19.8863 -19.8300 -19.8300 -0.1797 -0.1797 -0.1719 -0.1719 6.9842 6.9842 7.2906 7.2906 7.3127 7.3127 8.3324 8.3324 8.3477 8.3477 8.6914 8.6914 13.5571 13.5571 13.5694 13.5694 14.2473 14.2473 14.2828 14.2828 14.5166 14.5166 15.5241 15.5241 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 0.0709 0.0709 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1281 ( 4962 PWs) bands (ev): -43.7858 -43.7858 -43.7767 -43.7767 -20.5530 -20.5530 -20.5318 -20.5318 -19.9169 -19.9169 -19.9104 -19.9104 -19.8903 -19.8903 -19.8461 -19.8461 -0.1790 -0.1790 -0.1711 -0.1711 7.1961 7.1961 7.2762 7.2762 7.2949 7.2949 8.3609 8.3609 8.3729 8.3729 8.3930 8.3930 13.3181 13.3181 13.3239 13.3239 14.6324 14.6324 14.6374 14.6374 14.6642 14.6642 15.3496 15.3496 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 0.5774-0.2562 ( 4998 PWs) bands (ev): -43.7812 -43.7812 -43.7812 -43.7812 -20.5425 -20.5425 -20.5398 -20.5398 -19.9026 -19.9026 -19.8981 -19.8981 -19.8837 -19.8837 -19.8823 -19.8823 -0.1783 -0.1783 -0.1704 -0.1704 7.2622 7.2622 7.2778 7.2778 7.7325 7.7325 7.7706 7.7706 8.3925 8.3925 8.3980 8.3980 13.1549 13.1549 13.1602 13.1602 14.9698 14.9698 14.9740 14.9740 15.2087 15.2088 15.2222 15.2223 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 13.5221 ev ! total energy = -273.04137836 Ry Harris-Foulkes estimate = -273.04137836 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.96171232 Ry hartree contribution = 54.56801118 Ry xc contribution = -39.20888606 Ry ewald contribution = -209.43853953 Ry smearing contrib. (-TS) = -0.00025164 Ry convergence has been achieved in 8 iterations Writing output data file TiS.save init_run : 0.81s CPU 0.91s WALL ( 1 calls) electrons : 36.62s CPU 37.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.75s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 32.78s CPU 33.33s WALL ( 9 calls) sum_band : 3.40s CPU 3.47s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.43s CPU 0.44s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 684 calls) cegterg : 30.93s CPU 31.45s WALL ( 324 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.67s WALL ( 324 calls) addusdens : 0.14s CPU 0.14s WALL ( 9 calls) Called by *egterg: h_psi : 16.68s CPU 17.35s WALL ( 2055 calls) s_psi : 0.88s CPU 0.89s WALL ( 2055 calls) g_psi : 0.05s CPU 0.06s WALL ( 1695 calls) cdiaghg : 10.86s CPU 10.34s WALL ( 1983 calls) cegterg:over : 1.10s CPU 1.13s WALL ( 1695 calls) cegterg:upda : 0.94s CPU 1.13s WALL ( 1695 calls) cegterg:last : 0.30s CPU 0.36s WALL ( 365 calls) cdiaghg:chol : 0.54s CPU 0.60s WALL ( 1983 calls) cdiaghg:inve : 0.29s CPU 0.33s WALL ( 1983 calls) cdiaghg:para : 0.56s CPU 0.59s WALL ( 3966 calls) Called by h_psi: h_psi:vloc : 13.74s CPU 14.44s WALL ( 2055 calls) h_psi:vnl : 2.88s CPU 2.85s WALL ( 2055 calls) add_vuspsi : 1.50s CPU 1.50s WALL ( 2055 calls) General routines calbec : 1.74s CPU 1.67s WALL ( 2379 calls) fft : 0.02s CPU 0.03s WALL ( 173 calls) fftw : 14.87s CPU 15.79s WALL ( 219116 calls) Parallel routines fft_scatter : 6.05s CPU 6.46s WALL ( 219289 calls) PWSCF : 39.80s CPU 42.51s WALL This run was terminated on: 21:17:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=