Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:34 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 34 18 5 1604 642 101 Max 35 19 6 1613 665 108 Sum 1237 673 199 57899 23607 3791 bravais-lattice index = 14 lattice parameter (alat) = 7.4965 a.u. unit-cell volume = 597.4445 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.496543 celldm(2)= 1.000000 celldm(3)= 1.637509 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 1.637509 ) 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 0.610683 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential 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 ) ( -0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( -0.8187547 ) 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 ) ( -0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( -0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( 0.8187547 ) 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 ) ( -0.8187547 ) 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 ) ( -0.8187547 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1526709), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3053417), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1526709), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3053417), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1526709), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3053417), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1526709), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3053417), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1526709), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3053417), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1526709), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3053417), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1526709), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3053417), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1526709), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3053417), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1526709), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3053417), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1526709), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3053417), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 57899 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 23607 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 182, 28) NL pseudopotentials 0.08 Mb ( 91, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1606) G-vector shells 0.01 Mb ( 758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 182, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 56, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 19.99997, renormalised to 20.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 0.8 secs per-process dynamical memory: 8.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs total energy = -81.77411137 Ry Harris-Foulkes estimate = -81.90878376 Ry estimated scf accuracy < 0.23159859 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.6 secs total energy = -81.81223466 Ry Harris-Foulkes estimate = -81.82015133 Ry estimated scf accuracy < 0.01473645 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3.6 secs total energy = -81.81446415 Ry Harris-Foulkes estimate = -81.81476218 Ry estimated scf accuracy < 0.00069146 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4.4 secs total energy = -81.81452841 Ry Harris-Foulkes estimate = -81.81452829 Ry estimated scf accuracy < 0.00000266 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5.4 secs total energy = -81.81452959 Ry Harris-Foulkes estimate = -81.81452959 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 6.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2923 PWs) bands (ev): -23.1698 -23.1698 -23.1050 -23.1050 -9.8371 -9.8371 -8.6160 -8.6160 -6.6033 -6.6033 -6.5909 -6.5909 -6.5233 -6.5233 -6.4092 -6.4092 -6.3965 -6.3965 -4.8276 -4.8276 2.1140 2.1140 2.1287 2.1287 2.7934 2.7934 2.8097 2.8097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1527 ( 2930 PWs) bands (ev): -23.1604 -23.1604 -23.1145 -23.1145 -9.7101 -9.7101 -8.8861 -8.8861 -6.5760 -6.5760 -6.5635 -6.5635 -6.4387 -6.4387 -6.4260 -6.4260 -6.1855 -6.1855 -5.0256 -5.0256 2.2073 2.2073 2.2221 2.2221 2.6868 2.6868 2.7028 2.7028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3053 ( 2942 PWs) bands (ev): -23.1376 -23.1376 -23.1376 -23.1376 -9.3565 -9.3565 -9.3565 -9.3565 -6.5082 -6.5082 -6.5082 -6.5082 -6.4957 -6.4957 -6.4957 -6.4957 -5.5490 -5.5490 -5.5490 -5.5490 2.4403 2.4403 2.4403 2.4403 2.4557 2.4557 2.4557 2.4557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2921 PWs) bands (ev): -23.1636 -23.1636 -23.1033 -23.1033 -9.7876 -9.7876 -8.6475 -8.6475 -6.7199 -6.7199 -6.6457 -6.6457 -6.6214 -6.6214 -6.4039 -6.4039 -6.2049 -6.2049 -4.8616 -4.8616 2.0414 2.0414 2.0590 2.0590 2.6986 2.6986 2.8371 2.8371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1527 ( 2933 PWs) bands (ev): -23.1548 -23.1548 -23.1122 -23.1122 -9.6683 -9.6683 -8.8972 -8.8972 -6.6356 -6.6356 -6.5919 -6.5919 -6.5589 -6.5589 -6.4370 -6.4370 -6.0617 -6.0617 -5.0533 -5.0533 2.1379 2.1379 2.1653 2.1653 2.6016 2.6016 2.7148 2.7148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3053 ( 2922 PWs) bands (ev): -23.1336 -23.1336 -23.1336 -23.1336 -9.3366 -9.3366 -9.3366 -9.3366 -6.5605 -6.5605 -6.5605 -6.5605 -6.5150 -6.5150 -6.5150 -6.5150 -5.5455 -5.5455 -5.5455 -5.5455 2.3693 2.3693 2.3693 2.3693 2.4327 2.4327 2.4327 2.4327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2944 PWs) bands (ev): -23.1479 -23.1479 -23.0999 -23.0999 -9.6516 -9.6516 -8.7398 -8.7398 -6.9270 -6.9270 -6.7696 -6.7696 -6.6793 -6.6793 -6.4110 -6.4110 -5.9670 -5.9670 -4.9574 -4.9574 1.8181 1.8181 1.9229 1.9229 2.5248 2.5248 2.9000 2.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1527 ( 2942 PWs) bands (ev): -23.1409 -23.1409 -23.1070 -23.1070 -9.5554 -9.5554 -8.9349 -8.9349 -6.8130 -6.8130 -6.7057 -6.7057 -6.6417 -6.6417 -6.4524 -6.4524 -5.8896 -5.8896 -5.1308 -5.1308 1.9311 1.9311 2.0573 2.0573 2.4309 2.4309 2.7462 2.7462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3053 ( 2950 PWs) bands (ev): -23.1240 -23.1240 -23.1240 -23.1240 -9.2874 -9.2874 -9.2874 -9.2874 -6.6910 -6.6910 -6.6910 -6.6910 -6.5492 -6.5492 -6.5492 -6.5492 -5.5448 -5.5448 -5.5448 -5.5448 2.1902 2.1902 2.1902 2.1902 2.3925 2.3925 2.3925 2.3925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2936 PWs) bands (ev): -23.1300 -23.1300 -23.0987 -23.0987 -9.4713 -9.4713 -8.8760 -8.8760 -7.0691 -7.0691 -6.8904 -6.8904 -6.7313 -6.7313 -6.4222 -6.4222 -5.7580 -5.7580 -5.0869 -5.0869 1.5638 1.5638 1.8084 1.8084 2.4177 2.4177 2.9446 2.9446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1527 ( 2946 PWs) bands (ev): -23.1254 -23.1254 -23.1032 -23.1032 -9.4108 -9.4108 -9.0028 -9.0028 -6.9689 -6.9689 -6.8178 -6.8178 -6.6887 -6.6887 -6.4705 -6.4705 -5.7436 -5.7436 -5.2336 -5.2336 1.7043 1.7043 1.9643 1.9643 2.3072 2.3072 2.7653 2.7653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3053 ( 2946 PWs) bands (ev): -23.1143 -23.1143 -23.1143 -23.1143 -9.2366 -9.2366 -9.2366 -9.2366 -6.8128 -6.8128 -6.8128 -6.8128 -6.5824 -6.5824 -6.5824 -6.5824 -5.5519 -5.5519 -5.5519 -5.5519 2.0209 2.0209 2.0209 2.0209 2.3536 2.3536 2.3536 2.3536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2970 PWs) bands (ev): -23.1209 -23.1209 -23.0999 -23.0999 -9.3607 -9.3607 -8.9681 -8.9681 -7.1195 -7.1195 -6.9401 -6.9401 -6.7519 -6.7519 -6.4276 -6.4276 -5.6562 -5.6562 -5.1640 -5.1640 1.4563 1.4563 1.7646 1.7646 2.3841 2.3841 2.9594 2.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1527 ( 2948 PWs) bands (ev): -23.1178 -23.1178 -23.1030 -23.1030 -9.3258 -9.3258 -9.0554 -9.0554 -7.0280 -7.0280 -6.8619 -6.8619 -6.7072 -6.7072 -6.4783 -6.4783 -5.6738 -5.6738 -5.2926 -5.2926 1.6094 1.6094 1.9285 1.9285 2.2639 2.2639 2.7706 2.7706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3053 ( 2944 PWs) bands (ev): -23.1103 -23.1103 -23.1103 -23.1103 -9.2151 -9.2151 -9.2151 -9.2151 -6.8612 -6.8612 -6.8612 -6.8612 -6.5959 -6.5959 -6.5959 -6.5959 -5.5568 -5.5568 -5.5568 -5.5568 1.9532 1.9532 1.9532 1.9532 2.3377 2.3377 2.3377 2.3377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2930 PWs) bands (ev): -23.1526 -23.1526 -23.1007 -23.1007 -9.6946 -9.6946 -8.7097 -8.7097 -6.8666 -6.8666 -6.7500 -6.7500 -6.6476 -6.6476 -6.4231 -6.4231 -6.0233 -6.0233 -4.9271 -4.9271 1.8744 1.8744 1.9744 1.9744 2.5732 2.5732 2.8766 2.8766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1527 ( 2946 PWs) bands (ev): -23.1451 -23.1451 -23.1084 -23.1084 -9.5907 -9.5907 -8.9218 -8.9218 -6.7378 -6.7378 -6.7103 -6.7103 -6.5996 -6.5996 -6.4630 -6.4630 -5.9308 -5.9308 -5.1064 -5.1064 2.0068 2.0068 2.0673 2.0673 2.4991 2.4991 2.7208 2.7208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3053 ( 2940 PWs) bands (ev): -23.1268 -23.1268 -23.1268 -23.1268 -9.3019 -9.3019 -9.3019 -9.3019 -6.6488 -6.6488 -6.6472 -6.6472 -6.5463 -6.5463 -6.5446 -6.5446 -5.5438 -5.5438 -5.5438 -5.5438 2.2470 2.2470 2.2503 2.2503 2.3947 2.3947 2.3983 2.3983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2940 PWs) bands (ev): -23.1357 -23.1357 -23.0986 -23.0986 -9.5328 -9.5328 -8.8273 -8.8273 -7.0074 -7.0074 -6.8551 -6.8551 -6.7206 -6.7206 -6.4530 -6.4530 -5.8072 -5.8072 -5.0449 -5.0449 1.5974 1.5974 1.8991 1.8991 2.4413 2.4413 2.9161 2.9161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1527 ( 2939 PWs) bands (ev): -23.1303 -23.1303 -23.1040 -23.1040 -9.4591 -9.4591 -8.9768 -8.9768 -6.8972 -6.8972 -6.7955 -6.7955 -6.6698 -6.6698 -6.4999 -6.4999 -5.7770 -5.7770 -5.2009 -5.2009 1.7573 1.7573 2.0011 2.0011 2.3776 2.3776 2.7207 2.7207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3053 ( 2940 PWs) bands (ev): -23.1172 -23.1172 -23.1172 -23.1172 -9.2515 -9.2515 -9.2514 -9.2514 -6.7621 -6.7621 -6.7598 -6.7598 -6.5927 -6.5927 -6.5904 -6.5904 -5.5480 -5.5480 -5.5480 -5.5480 2.0871 2.0871 2.0915 2.0915 2.3391 2.3391 2.3439 2.3439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2959 PWs) bands (ev): -23.1209 -23.1209 -23.0998 -23.0998 -9.3639 -9.3639 -8.9645 -8.9645 -7.0858 -7.0858 -6.9198 -6.9198 -6.7817 -6.7817 -6.4730 -6.4730 -5.6323 -5.6323 -5.1704 -5.1704 1.3995 1.3995 1.8623 1.8623 2.3579 2.3579 2.9379 2.9379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1527 ( 2943 PWs) bands (ev): -23.1178 -23.1178 -23.1029 -23.1029 -9.3276 -9.3276 -9.0529 -9.0529 -6.9956 -6.9956 -6.8429 -6.8429 -6.7308 -6.7308 -6.5236 -6.5236 -5.6540 -5.6540 -5.2989 -5.2989 1.5794 1.5794 1.9826 1.9826 2.2777 2.2777 2.7216 2.7216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3053 ( 2954 PWs) bands (ev): -23.1104 -23.1104 -23.1104 -23.1104 -9.2146 -9.2146 -9.2145 -9.2145 -6.8386 -6.8386 -6.8362 -6.8362 -6.6250 -6.6250 -6.6225 -6.6225 -5.5548 -5.5548 -5.5548 -5.5548 1.9786 1.9786 1.9831 1.9831 2.3006 2.3006 2.3056 2.3056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2946 PWs) bands (ev): -23.1210 -23.1210 -23.0997 -23.0997 -9.3669 -9.3669 -8.9610 -8.9610 -7.0388 -7.0388 -6.9117 -6.9117 -6.8068 -6.8068 -6.5230 -6.5230 -5.6093 -5.6093 -5.1772 -5.1772 1.3588 1.3588 1.9539 1.9539 2.3222 2.3222 2.9158 2.9158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1527 ( 2954 PWs) bands (ev): -23.1179 -23.1179 -23.1028 -23.1028 -9.3295 -9.3295 -9.0503 -9.0503 -6.9476 -6.9476 -6.8450 -6.8450 -6.7364 -6.7364 -6.5804 -6.5804 -5.6346 -5.6346 -5.3057 -5.3057 1.5558 1.5558 2.0267 2.0267 2.3059 2.3059 2.6613 2.6613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3053 ( 2954 PWs) bands (ev): -23.1104 -23.1104 -23.1104 -23.1104 -9.2141 -9.2141 -9.2140 -9.2140 -6.8075 -6.8075 -6.8024 -6.8024 -6.6627 -6.6627 -6.6577 -6.6577 -5.5528 -5.5528 -5.5527 -5.5527 2.0118 2.0118 2.0203 2.0203 2.2564 2.2564 2.2658 2.2658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2954 PWs) bands (ev): -23.1119 -23.1119 -23.1032 -23.1032 -9.2396 -9.2396 -9.0748 -9.0748 -7.0351 -7.0351 -6.9114 -6.9114 -6.8775 -6.8775 -6.5552 -6.5552 -5.4751 -5.4751 -5.2868 -5.2868 1.2619 1.2619 2.0193 2.0193 2.2317 2.2317 2.9147 2.9147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1527 ( 2958 PWs) bands (ev): -23.1106 -23.1106 -23.1045 -23.1045 -9.2350 -9.2350 -9.1212 -9.1212 -6.9638 -6.9638 -6.8240 -6.8240 -6.8051 -6.8051 -6.6176 -6.6176 -5.5360 -5.5360 -5.3905 -5.3905 1.4720 1.4720 2.0874 2.0874 2.2270 2.2270 2.6370 2.6370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3053 ( 2964 PWs) bands (ev): -23.1076 -23.1076 -23.1076 -23.1076 -9.1982 -9.1982 -9.1980 -9.1980 -6.8189 -6.8189 -6.8115 -6.8115 -6.7003 -6.7003 -6.6929 -6.6929 -5.5553 -5.5553 -5.5553 -5.5553 1.9866 1.9866 1.9973 1.9973 2.2154 2.2154 2.2271 2.2271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.5593 ev ! total energy = -81.81452960 Ry Harris-Foulkes estimate = -81.81452960 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -56.45451836 Ry hartree contribution = 33.55281986 Ry xc contribution = -22.10787550 Ry ewald contribution = -36.80495560 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 6 iterations Writing output data file N2.save init_run : 0.36s CPU 0.38s WALL ( 1 calls) electrons : 5.31s CPU 5.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.29s CPU 0.30s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 4.56s CPU 4.74s WALL ( 6 calls) sum_band : 0.67s CPU 0.69s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.02s WALL ( 7 calls) newd : 0.03s CPU 0.04s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 390 calls) cegterg : 4.40s CPU 4.57s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.05s WALL ( 180 calls) addusdens : 0.02s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 2.90s CPU 3.10s WALL ( 600 calls) s_psi : 0.08s CPU 0.07s WALL ( 600 calls) g_psi : 0.02s CPU 0.01s WALL ( 390 calls) cdiaghg : 1.28s CPU 1.28s WALL ( 570 calls) cegterg:over : 0.15s CPU 0.13s WALL ( 390 calls) cegterg:upda : 0.09s CPU 0.09s WALL ( 390 calls) cegterg:last : 0.02s CPU 0.05s WALL ( 180 calls) cdiaghg:chol : 0.06s CPU 0.07s WALL ( 570 calls) cdiaghg:inve : 0.00s CPU 0.01s WALL ( 570 calls) cdiaghg:para : 0.08s CPU 0.09s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 2.72s CPU 2.88s WALL ( 600 calls) h_psi:vnl : 0.18s CPU 0.21s WALL ( 600 calls) add_vuspsi : 0.07s CPU 0.09s WALL ( 600 calls) General routines calbec : 0.13s CPU 0.16s WALL ( 780 calls) fft : 0.04s CPU 0.04s WALL ( 201 calls) ffts : 0.00s CPU 0.01s WALL ( 52 calls) fftw : 3.00s CPU 3.13s WALL ( 66388 calls) interpolate : 0.02s CPU 0.02s WALL ( 52 calls) Parallel routines fft_scatter : 1.50s CPU 1.61s WALL ( 66641 calls) PWSCF : 6.64s CPU 7.62s WALL This run was terminated on: 20:55:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=