Program PWSCF v.5.1.1 starts on 31Jul2015 at 4:58:10 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 8 2 543 262 42 Max 14 9 3 554 275 53 Sum 649 409 121 26341 12875 2235 bravais-lattice index = 14 lattice parameter (alat) = 5.4282 a.u. unit-cell volume = 271.1053 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.428238 celldm(2)= 1.000000 celldm(3)= 1.957180 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 1.957180 ) 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 0.510939 ) PseudoPot. # 1 for Mo read from file: /home/autes/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: /home/autes/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 (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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 ) ( 0.9785901 ) 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 C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 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 0.1277348), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2554696), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1277348), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2554696), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1277348), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2554696), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1277348), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2554696), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1277348), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2554696), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1277348), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2554696), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1277348), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2554696), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1277348), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2554696), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1277348), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2554696), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1277348), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2554696), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1277348), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2554696), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1277348), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2554696), 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: 26341 G-vectors FFT dimensions: ( 32, 32, 64) Smooth grid: 12875 G-vectors FFT dimensions: ( 25, 25, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 74, 46) NL pseudopotentials 0.05 Mb ( 37, 96) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 547) G-vector shells 0.00 Mb ( 280) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 74, 184) Each subspace H/S matrix 0.52 Mb ( 184, 184) Each matrix 0.13 Mb ( 96, 2, 46) Arrays for rho mixing 0.25 Mb ( 2048, 8) Check: negative/imaginary core charge= -0.000006 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 38.6 secs per-process dynamical memory: 27.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 44.5 secs total energy = -319.98343177 Ry Harris-Foulkes estimate = -320.35204329 Ry estimated scf accuracy < 0.83763304 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.8 secs total energy = -320.16127971 Ry Harris-Foulkes estimate = -320.17339845 Ry estimated scf accuracy < 0.04255653 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.5 total cpu time spent up to now is 54.3 secs total energy = -320.16847901 Ry Harris-Foulkes estimate = -320.16824101 Ry estimated scf accuracy < 0.00621408 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 2.3 total cpu time spent up to now is 58.0 secs total energy = -320.16881993 Ry Harris-Foulkes estimate = -320.16876052 Ry estimated scf accuracy < 0.00024562 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.46E-07, avg # of iterations = 4.5 total cpu time spent up to now is 63.3 secs total energy = -320.16883351 Ry Harris-Foulkes estimate = -320.16885705 Ry estimated scf accuracy < 0.00004105 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.2 total cpu time spent up to now is 68.2 secs total energy = -320.16883979 Ry Harris-Foulkes estimate = -320.16885418 Ry estimated scf accuracy < 0.00003170 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.34E-08, avg # of iterations = 3.1 total cpu time spent up to now is 72.8 secs total energy = -320.16884637 Ry Harris-Foulkes estimate = -320.16884694 Ry estimated scf accuracy < 0.00000150 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-09, avg # of iterations = 3.1 total cpu time spent up to now is 77.5 secs total energy = -320.16884681 Ry Harris-Foulkes estimate = -320.16884690 Ry estimated scf accuracy < 0.00000034 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 2.1 total cpu time spent up to now is 81.2 secs total energy = -320.16884683 Ry Harris-Foulkes estimate = -320.16884684 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-11, avg # of iterations = 3.1 total cpu time spent up to now is 86.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1571 PWs) bands (ev): -40.9155 -40.9155 -40.8246 -40.8246 -16.6886 -16.6886 -16.3408 -16.3408 -14.3608 -14.3608 -13.8724 -13.8724 -13.7153 -13.7153 -13.6289 -13.6289 3.5741 3.5741 5.7236 5.7236 12.3035 12.3035 15.3221 15.3221 15.3529 15.3529 16.0101 16.0101 17.5651 17.5651 18.8478 18.8478 18.8838 18.8838 19.2882 19.2882 19.4749 19.4749 19.8915 19.8915 19.8955 19.8955 22.5816 22.5816 22.6509 22.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1277 ( 1596 PWs) bands (ev): -40.9033 -40.9033 -40.8381 -40.8381 -16.6282 -16.6282 -16.3824 -16.3824 -14.3057 -14.3057 -13.9616 -13.9616 -13.7030 -13.7030 -13.6418 -13.6418 3.8490 3.8490 5.3454 5.3454 12.8440 12.8440 15.3896 15.3896 15.5920 15.5920 15.6231 15.6231 17.5851 17.5851 17.6174 17.6174 18.1497 18.1497 20.0644 20.0644 20.0829 20.0829 20.3836 20.3836 20.4780 20.4780 21.5719 21.5719 22.7297 22.7297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2555 ( 1596 PWs) bands (ev): -40.8708 -40.8708 -40.8708 -40.8708 -16.4956 -16.4956 -16.4956 -16.4956 -14.1507 -14.1507 -14.1507 -14.1507 -13.6725 -13.6725 -13.6725 -13.6725 4.5506 4.5506 4.5506 4.5506 14.0909 14.0909 14.0909 14.0909 16.3743 16.3743 16.3743 16.3743 16.4068 16.4068 16.4068 16.4068 19.6379 19.6379 19.6379 19.6379 20.4774 20.4774 20.4774 20.4774 20.5213 20.5213 20.5213 20.5213 23.8753 23.8754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1615 PWs) bands (ev): -40.9011 -40.9011 -40.8102 -40.8102 -16.6989 -16.6989 -16.3774 -16.3774 -14.3866 -14.3866 -13.9004 -13.9004 -13.7870 -13.7870 -13.7002 -13.7002 3.8163 3.8163 5.6109 5.6109 12.6769 12.6769 15.2655 15.2655 15.4236 15.4236 16.1318 16.1318 16.5912 16.5912 17.6531 17.6531 18.1588 18.1588 19.7069 19.7069 19.9106 19.9106 20.3477 20.3477 20.7504 20.7504 22.5448 22.5448 22.6863 22.6863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1277 ( 1602 PWs) bands (ev): -40.8877 -40.8877 -40.8233 -40.8233 -16.6423 -16.6423 -16.4150 -16.4150 -14.3305 -14.3305 -13.9856 -13.9856 -13.7771 -13.7771 -13.7138 -13.7138 4.0596 4.0596 5.3179 5.3179 13.0716 13.0716 15.3135 15.3135 15.5489 15.5489 15.6854 15.6854 16.4630 16.4630 17.4669 17.4669 18.4353 18.4353 19.7987 19.7987 20.0202 20.0202 20.5138 20.5138 20.9078 20.9078 21.7363 21.7363 22.8944 22.8944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2555 ( 1604 PWs) bands (ev): -40.8557 -40.8557 -40.8557 -40.8557 -16.5191 -16.5191 -16.5191 -16.5191 -14.1738 -14.1738 -14.1738 -14.1738 -13.7464 -13.7464 -13.7464 -13.7464 4.6656 4.6656 4.6656 4.6656 14.0674 14.0674 14.0674 14.0674 16.1030 16.1030 16.1030 16.1030 16.4251 16.4251 16.4251 16.4251 19.6365 19.6365 19.6365 19.6365 20.4346 20.4346 20.4346 20.4346 20.5460 20.5460 20.5460 20.5460 23.7429 23.7429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1629 PWs) bands (ev): -40.8615 -40.8615 -40.7725 -40.7725 -16.7341 -16.7341 -16.4778 -16.4778 -14.4572 -14.4572 -14.0661 -14.0661 -13.8586 -13.8586 -13.8521 -13.8521 4.4251 4.4251 5.3753 5.3753 13.5163 13.5163 15.0543 15.0543 15.2621 15.2621 15.4274 15.4274 15.4393 15.4393 16.9935 16.9935 17.6557 17.6557 19.6729 19.6729 20.7707 20.7707 20.9425 20.9425 21.8146 21.8146 22.3484 22.3484 22.9302 22.9302 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 ( 1614 PWs) bands (ev): -40.8481 -40.8481 -40.7854 -40.7854 -16.6875 -16.6875 -16.5064 -16.5064 -14.4009 -14.4009 -14.1034 -14.1034 -13.8891 -13.8891 -13.8708 -13.8708 4.5808 4.5808 5.2539 5.2539 13.5127 13.5127 14.4504 14.4504 15.5419 15.5419 15.6894 15.6894 15.7625 15.7625 17.2409 17.2409 17.6006 17.6006 19.3776 19.3776 20.7073 20.7073 21.0281 21.0281 21.4257 21.4257 22.1238 22.1238 23.2894 23.2894 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 0.2566-0.2555 ( 1610 PWs) bands (ev): -40.8168 -40.8168 -40.8168 -40.8168 -16.5879 -16.5879 -16.5879 -16.5879 -14.2505 -14.2505 -14.2505 -14.2505 -13.8970 -13.8970 -13.8970 -13.8970 4.9343 4.9343 4.9343 4.9343 13.7841 13.7841 13.7841 13.7841 15.8982 15.8982 15.8982 15.8982 16.3919 16.3919 16.3919 16.3919 18.6513 18.6513 18.6513 18.6513 20.9409 20.9409 20.9409 20.9409 21.1791 21.1791 21.1791 21.1791 24.1217 24.1217 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 0.6955 0.6955 0.6955 0.6955 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1618 PWs) bands (ev): -40.8155 -40.8155 -40.7287 -40.7287 -16.7914 -16.7914 -16.6075 -16.6075 -14.5492 -14.5492 -14.2805 -14.2805 -13.9947 -13.9947 -13.8703 -13.8703 4.7483 4.7483 5.6010 5.6010 13.3875 13.3875 13.5560 13.5560 15.1330 15.1330 15.1612 15.1612 15.6965 15.6965 16.9657 16.9657 17.7805 17.7805 19.0223 19.0223 21.9042 21.9042 22.0633 22.0633 22.4146 22.4146 22.6466 22.6466 23.4548 23.4548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1277 ( 1615 PWs) bands (ev): -40.8027 -40.8027 -40.7416 -40.7416 -16.7561 -16.7561 -16.6264 -16.6264 -14.4980 -14.4980 -14.2950 -14.2950 -14.0024 -14.0024 -13.9271 -13.9271 4.8839 4.8839 5.4917 5.4917 13.1466 13.1466 13.9193 13.9193 14.8651 14.8651 15.4209 15.4209 15.9740 15.9740 17.2161 17.2161 17.2586 17.2586 18.8023 18.8023 21.8061 21.8061 22.0393 22.0393 22.2683 22.2683 22.7658 22.7658 23.5373 23.5373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2555 ( 1622 PWs) bands (ev): -40.7724 -40.7724 -40.7724 -40.7724 -16.6831 -16.6831 -16.6831 -16.6831 -14.3772 -14.3772 -14.3772 -14.3772 -13.9982 -13.9982 -13.9982 -13.9982 5.2003 5.2003 5.2003 5.2003 13.4265 13.4265 13.4265 13.4265 15.5265 15.5265 15.5265 15.5265 16.2123 16.2123 16.2123 16.2123 18.1145 18.1145 18.1145 18.1145 21.9624 21.9624 21.9624 21.9624 22.1043 22.1043 22.1043 22.1043 24.9468 24.9468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1612 PWs) bands (ev): -40.7853 -40.7853 -40.6999 -40.6999 -16.8394 -16.8394 -16.7010 -16.7010 -14.6156 -14.6156 -14.4096 -14.4096 -14.0604 -14.0604 -13.8756 -13.8756 4.6186 4.6186 6.2259 6.2259 12.2055 12.2055 13.1494 13.1494 14.8710 14.8710 15.4170 15.4170 16.5098 16.5098 16.6016 16.6016 17.9975 17.9975 18.4418 18.4418 21.8832 21.8832 23.1088 23.1088 23.2675 23.2675 23.4917 23.4917 24.0385 24.0385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1277 ( 1623 PWs) bands (ev): -40.7730 -40.7730 -40.7129 -40.7129 -16.8115 -16.8115 -16.7140 -16.7140 -14.5706 -14.5706 -14.4182 -14.4182 -14.0616 -14.0616 -13.9372 -13.9372 4.8225 4.8225 5.9489 5.9489 12.5002 12.5002 13.5467 13.5467 14.8084 14.8084 15.1814 15.1814 15.9101 15.9101 17.1998 17.1998 17.2633 17.2633 18.5672 18.5672 22.6212 22.6212 23.1616 23.1616 23.3082 23.3082 23.4754 23.4754 23.5763 23.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2555 ( 1624 PWs) bands (ev): -40.7431 -40.7431 -40.7431 -40.7431 -16.7552 -16.7552 -16.7552 -16.7552 -14.4736 -14.4736 -14.4736 -14.4736 -14.0333 -14.0333 -14.0333 -14.0333 5.3507 5.3507 5.3507 5.3507 13.3217 13.3217 13.3217 13.3217 14.9235 14.9235 14.9235 14.9235 16.0535 16.0535 16.0535 16.0535 18.1141 18.1141 18.1141 18.1141 23.0750 23.0750 23.0750 23.0750 23.1982 23.1982 23.1982 23.1982 24.7903 24.7903 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 ( 1622 PWs) bands (ev): -40.8733 -40.8733 -40.7841 -40.7841 -16.7218 -16.7218 -16.4454 -16.4454 -14.4329 -14.4329 -14.0017 -14.0017 -13.8511 -13.8511 -13.8161 -13.8161 4.2530 4.2530 5.4264 5.4264 13.3315 13.3315 15.1702 15.1702 15.1916 15.1916 15.6106 15.6106 16.1056 16.1056 17.0780 17.0780 17.3249 17.3249 19.8379 19.8379 20.4939 20.4939 20.9544 20.9544 21.4160 21.4160 22.1473 22.1473 23.0793 23.0793 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 0.1277 ( 1609 PWs) bands (ev): -40.8604 -40.8604 -40.7967 -40.7967 -16.6719 -16.6719 -16.4769 -16.4769 -14.3759 -14.3759 -14.0528 -14.0528 -13.8739 -13.8739 -13.8302 -13.8302 4.4339 4.4339 5.2635 5.2635 13.4536 13.4536 14.8244 14.8244 15.4238 15.4238 15.4432 15.4432 16.2733 16.2733 16.9207 16.9207 18.2015 18.2015 19.6687 19.6687 19.9172 19.9172 20.8069 20.8069 21.5158 21.5158 22.0521 22.0521 23.2551 23.2551 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 0.1925-0.2555 ( 1612 PWs) bands (ev): -40.8287 -40.8287 -40.8287 -40.8287 -16.5657 -16.5657 -16.5648 -16.5648 -14.2208 -14.2208 -14.2207 -14.2207 -13.8622 -13.8622 -13.8608 -13.8608 4.8541 4.8541 4.8611 4.8611 13.9435 13.9435 13.9499 13.9499 15.7023 15.7023 15.7039 15.7039 16.5270 16.5270 16.5542 16.5542 19.5036 19.5036 19.5385 19.5385 19.7078 19.7078 19.7099 19.7099 21.4959 21.4959 21.5359 21.5359 23.6999 23.6999 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 0.3208-0.0000 ( 1607 PWs) bands (ev): -40.8301 -40.8301 -40.7430 -40.7430 -16.7684 -16.7684 -16.5593 -16.5593 -14.5051 -14.5051 -14.1991 -14.1991 -13.9717 -13.9717 -13.8859 -13.8859 4.8625 4.8625 5.2816 5.2816 14.0177 14.0177 14.0529 14.0529 14.8579 14.8579 14.9983 14.9983 15.7516 15.7516 16.6439 16.6439 17.8077 17.8077 19.4278 19.4278 21.2020 21.2020 21.6877 21.6877 21.8676 21.8676 22.6214 22.6214 23.4946 23.4946 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 0.2981 0.2981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1277 ( 1612 PWs) bands (ev): -40.8175 -40.8175 -40.7559 -40.7559 -16.7293 -16.7293 -16.5817 -16.5817 -14.4505 -14.4505 -14.2143 -14.2143 -13.9835 -13.9835 -13.9425 -13.9425 4.9501 4.9501 5.2480 5.2480 13.7071 13.7071 14.0754 14.0754 14.7727 14.7727 15.2898 15.2898 16.0513 16.0513 16.6815 16.6815 18.1319 18.1319 19.1942 19.1942 20.3600 20.3600 21.3051 21.3051 22.4607 22.4607 22.8357 22.8357 23.4049 23.4049 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.2555 ( 1610 PWs) bands (ev): -40.7868 -40.7868 -40.7868 -40.7868 -16.6482 -16.6482 -16.6459 -16.6459 -14.3145 -14.3145 -14.3131 -14.3131 -13.9972 -13.9972 -13.9947 -13.9947 5.1168 5.1168 5.1352 5.1352 13.6990 13.6990 13.7193 13.7193 15.1887 15.1887 15.1920 15.1920 16.5072 16.5072 16.5443 16.5443 18.7011 18.7011 18.7076 18.7076 20.4081 20.4081 20.4371 20.4371 22.5102 22.5102 22.5440 22.5440 24.0075 24.0075 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 ( 1618 PWs) bands (ev): -40.7924 -40.7924 -40.7069 -40.7069 -16.8221 -16.8221 -16.6691 -16.6691 -14.5739 -14.5739 -14.3679 -14.3679 -14.0827 -14.0827 -13.9025 -13.9025 4.8127 4.8127 5.8639 5.8639 12.7926 12.7926 13.5726 13.5726 14.4296 14.4296 15.7064 15.7064 15.8484 15.8484 16.4557 16.4557 18.2803 18.2803 18.8832 18.8832 21.7062 21.7062 21.8280 21.8280 23.0845 23.0845 23.4826 23.4826 23.9530 23.9530 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 ( 1620 PWs) bands (ev): -40.7801 -40.7801 -40.7194 -40.7194 -16.7918 -16.7918 -16.6841 -16.6841 -14.5255 -14.5255 -14.3716 -14.3716 -14.0879 -14.0879 -13.9685 -13.9685 4.9647 4.9647 5.7108 5.7108 12.9455 12.9455 13.9098 13.9098 14.2902 14.2902 15.3427 15.3427 15.9629 15.9629 16.3870 16.3870 18.2616 18.2616 18.8230 18.8230 21.3669 21.3669 22.3397 22.3397 22.9609 22.9609 23.5778 23.5778 23.6402 23.6402 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 0.4491-0.2555 ( 1622 PWs) bands (ev): -40.7499 -40.7499 -40.7499 -40.7499 -16.7321 -16.7321 -16.7285 -16.7285 -14.4239 -14.4239 -14.4203 -14.4203 -14.0690 -14.0690 -14.0668 -14.0668 5.3221 5.3221 5.3511 5.3511 13.4956 13.4956 13.5293 13.5293 14.7739 14.7739 14.7799 14.7799 16.1230 16.1230 16.1577 16.1577 18.5086 18.5086 18.5117 18.5117 21.6715 21.6715 21.6807 21.6807 23.3465 23.3465 23.3568 23.3568 24.2462 24.2462 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 0.5774-0.0000 ( 1610 PWs) bands (ev): -40.7773 -40.7773 -40.6923 -40.6923 -16.8464 -16.8464 -16.7147 -16.7147 -14.6030 -14.6030 -14.4316 -14.4316 -14.1192 -14.1192 -13.9072 -13.9072 4.7322 4.7322 6.2094 6.2094 12.2489 12.2489 13.3407 13.3407 14.2772 14.2772 15.9002 15.9002 16.1317 16.1317 16.3594 16.3594 18.4007 18.4007 18.5854 18.5854 21.8007 21.8007 22.6977 22.6977 23.1134 23.1134 23.7752 23.7752 24.0619 24.0619 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 ( 1617 PWs) bands (ev): -40.7649 -40.7649 -40.7051 -40.7051 -16.8197 -16.8197 -16.7269 -16.7269 -14.5584 -14.5584 -14.4326 -14.4326 -14.1207 -14.1207 -13.9749 -13.9749 4.9229 4.9229 5.9601 5.9601 12.6035 12.6035 13.6700 13.6700 14.1997 14.1997 15.6635 15.6635 15.8854 15.8854 16.0216 16.0216 18.3590 18.3590 18.7234 18.7234 22.3645 22.3645 22.7455 22.7455 23.1282 23.1282 23.6182 23.6182 23.6922 23.6922 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 0.5774-0.2555 ( 1634 PWs) bands (ev): -40.7355 -40.7355 -40.7355 -40.7355 -16.7682 -16.7682 -16.7640 -16.7640 -14.4720 -14.4720 -14.4673 -14.4673 -14.0877 -14.0877 -14.0856 -14.0856 5.3966 5.3966 5.4300 5.4300 13.4398 13.4398 13.4793 13.4793 14.5845 14.5845 14.5916 14.5916 15.9118 15.9118 15.9438 15.9438 18.5252 18.5252 18.5276 18.5276 22.6681 22.6681 22.7275 22.7275 23.4489 23.4489 23.5413 23.5413 24.1311 24.1315 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 0.3849-0.0000 ( 1612 PWs) bands (ev): -40.7950 -40.7950 -40.7096 -40.7096 -16.8124 -16.8124 -16.6512 -16.6512 -14.5380 -14.5380 -14.3407 -14.3407 -14.1163 -14.1163 -13.9322 -13.9322 5.1086 5.1086 5.4907 5.4907 13.2182 13.2182 14.2482 14.2482 14.3432 14.3432 14.9590 14.9590 15.4112 15.4112 16.5440 16.5440 18.7426 18.7426 19.3703 19.3703 20.8181 20.8181 21.0848 21.0848 23.2665 23.2665 23.5839 23.5839 23.9621 23.9621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1277 ( 1624 PWs) bands (ev): -40.7828 -40.7828 -40.7224 -40.7224 -16.7811 -16.7811 -16.6675 -16.6675 -14.4858 -14.4858 -14.3368 -14.3368 -14.1261 -14.1261 -14.0052 -14.0052 5.1826 5.1826 5.4585 5.4585 13.4295 13.4295 14.1980 14.1980 14.2689 14.2689 14.6370 14.6370 15.7091 15.7091 16.6153 16.6153 18.8243 18.8243 19.6429 19.6429 19.7447 19.7447 21.7434 21.7434 23.0974 23.0974 23.5487 23.5487 23.7196 23.7196 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 0.3849-0.2555 ( 1624 PWs) bands (ev): -40.7527 -40.7527 -40.7527 -40.7527 -16.7192 -16.7192 -16.7141 -16.7141 -14.3775 -14.3775 -14.3721 -14.3721 -14.1168 -14.1168 -14.1140 -14.1140 5.3211 5.3211 5.3616 5.3616 13.8519 13.8519 13.9067 13.9067 14.3152 14.3152 14.3219 14.3219 16.2542 16.2542 16.3000 16.3000 19.0321 19.0321 19.0395 19.0395 20.6957 20.6957 20.7406 20.7406 23.3380 23.3380 23.4009 23.4009 23.9044 23.9044 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 = 0.2222 0.5132-0.0000 ( 1624 PWs) bands (ev): -40.7720 -40.7720 -40.6880 -40.6880 -16.8435 -16.8435 -16.7101 -16.7101 -14.5462 -14.5462 -14.4356 -14.4356 -14.2206 -14.2206 -13.9594 -13.9594 5.0914 5.0914 5.8399 5.8399 12.8695 12.8695 13.8618 13.8618 14.0112 14.0112 14.8710 14.8710 15.3948 15.3948 16.8276 16.8276 19.3150 19.3150 19.4277 19.4277 21.0042 21.0042 21.2219 21.2219 22.8453 22.8453 23.8475 23.8475 24.5517 24.5517 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 0.0896 0.0896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1277 ( 1631 PWs) bands (ev): -40.7599 -40.7599 -40.7006 -40.7006 -16.8168 -16.8168 -16.7228 -16.7228 -14.4968 -14.4968 -14.4221 -14.4221 -14.2283 -14.2283 -14.0396 -14.0396 5.2073 5.2073 5.7408 5.7408 13.1488 13.1488 13.6903 13.6903 14.2267 14.2267 14.8487 14.8487 15.3036 15.3036 16.4952 16.4952 19.2020 19.2020 19.3832 19.3832 21.0310 21.0310 21.9936 21.9936 22.9465 22.9465 23.3338 23.3338 23.8816 23.8816 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 0.5132-0.2555 ( 1634 PWs) bands (ev): -40.7304 -40.7304 -40.7304 -40.7304 -16.7662 -16.7662 -16.7592 -16.7592 -14.4223 -14.4223 -14.4121 -14.4121 -14.1892 -14.1892 -14.1882 -14.1882 5.4544 5.4544 5.5100 5.5100 13.5547 13.5547 13.5952 13.5952 14.4200 14.4200 14.4738 14.4738 15.7596 15.7596 15.7993 15.7993 19.2010 19.2010 19.2049 19.2049 21.7991 21.7991 21.8230 21.8230 23.2601 23.2601 23.2652 23.2652 23.6746 23.6747 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 ( 1614 PWs) bands (ev): -40.7641 -40.7641 -40.6799 -40.6799 -16.8500 -16.8500 -16.7228 -16.7228 -14.5038 -14.5038 -14.4642 -14.4642 -14.3086 -14.3086 -13.9858 -13.9858 5.4753 5.4753 5.5342 5.5342 13.6053 13.6053 13.6922 13.6922 13.6987 13.6987 14.6507 14.6507 14.7272 14.7272 17.1330 17.1330 20.1509 20.1509 20.1756 20.1756 20.8257 20.8257 20.9720 20.9720 21.3771 21.3771 23.6861 23.6861 25.6258 25.6258 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 = 0.3333 0.5774 0.1277 ( 1644 PWs) bands (ev): -40.7521 -40.7521 -40.6932 -40.6932 -16.8247 -16.8247 -16.7348 -16.7348 -14.4422 -14.4422 -14.4402 -14.4402 -14.3315 -14.3315 -14.0734 -14.0734 5.4947 5.4947 5.5573 5.5573 13.4722 13.4722 13.5323 13.5323 14.1608 14.1608 14.7358 14.7358 14.8378 14.8378 16.5962 16.5962 19.7738 19.7738 19.7831 19.7831 21.5820 21.5820 21.6029 21.6029 21.7266 21.7266 23.1732 23.1732 24.4394 24.4394 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 0.5774-0.2555 ( 1626 PWs) bands (ev): -40.7224 -40.7224 -40.7224 -40.7224 -16.7769 -16.7769 -16.7686 -16.7686 -14.3968 -14.3968 -14.3775 -14.3775 -14.2715 -14.2715 -14.2653 -14.2653 5.5142 5.5142 5.5807 5.5807 13.3545 13.3545 13.3892 13.3892 14.7947 14.7947 14.9265 14.9265 15.3457 15.3457 15.3533 15.3533 19.5576 19.5576 19.5677 19.5677 22.2529 22.2529 22.2540 22.2540 22.6345 22.6345 22.7543 22.7543 23.3064 23.3064 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 21.1903 ev ! total energy = -320.16884684 Ry Harris-Foulkes estimate = -320.16884684 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.72040146 Ry hartree contribution = 39.04899929 Ry xc contribution = -50.64489224 Ry ewald contribution = -284.85243897 Ry smearing contrib. (-TS) = -0.00011347 Ry convergence has been achieved in 10 iterations Writing output data file MoN.save init_run : 5.48s CPU 15.55s WALL ( 1 calls) electrons : 45.54s CPU 47.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 2.88s WALL ( 1 calls) potinit : 0.57s CPU 1.53s WALL ( 1 calls) Called by electrons: c_bands : 39.04s CPU 39.50s WALL ( 10 calls) sum_band : 4.90s CPU 5.24s WALL ( 10 calls) v_of_rho : 0.47s CPU 1.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.46s CPU 0.64s WALL ( 11 calls) newd : 1.24s CPU 1.48s WALL ( 11 calls) mix_rho : 0.34s CPU 1.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 756 calls) cegterg : 37.80s CPU 38.03s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.78s WALL ( 360 calls) addusdens : 0.22s CPU 0.22s WALL ( 10 calls) Called by *egterg: h_psi : 17.03s CPU 18.42s WALL ( 1436 calls) s_psi : 2.13s CPU 2.18s WALL ( 1436 calls) g_psi : 0.03s CPU 0.09s WALL ( 1040 calls) cdiaghg : 11.85s CPU 11.69s WALL ( 1400 calls) cegterg:over : 3.43s CPU 3.12s WALL ( 1040 calls) cegterg:upda : 0.12s CPU 0.36s WALL ( 1040 calls) cegterg:last : 0.07s CPU 0.17s WALL ( 360 calls) Called by h_psi: h_psi:vloc : 12.72s CPU 13.39s WALL ( 1436 calls) h_psi:vnl : 4.29s CPU 4.97s WALL ( 1436 calls) add_vuspsi : 1.11s CPU 1.61s WALL ( 1436 calls) General routines calbec : 4.39s CPU 4.35s WALL ( 1796 calls) fft : 0.66s CPU 1.59s WALL ( 325 calls) ffts : 0.02s CPU 0.08s WALL ( 84 calls) fftw : 14.37s CPU 14.93s WALL ( 202772 calls) interpolate : 0.07s CPU 0.13s WALL ( 84 calls) Parallel routines fft_scatter : 11.00s CPU 11.27s WALL ( 203181 calls) PWSCF : 0m57.74s CPU 1m30.12s WALL This run was terminated on: 4:59:40 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=