Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 12 3 606 312 51 Max 19 13 4 615 326 60 Sum 649 433 127 21855 11513 1985 bravais-lattice index = 14 lattice parameter (alat) = 5.5501 a.u. unit-cell volume = 239.8609 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.550125 celldm(2)= 1.000000 celldm(3)= 1.620020 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 1.620020 ) 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 0.617276 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Mo 14.00 95.94000 Mo( 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 ) ( 0.8100102 ) 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 = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1234552), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2469105), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1234552), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2469105), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1234552), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2469105), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1234552), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2469105), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1234552), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2469105), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1234552), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2469105), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1234552), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2469105), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1234552), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2469105), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1234552), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2469105), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1234552), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2469105), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1234552), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2469105), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1234552), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2469105), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 21855 G-vectors FFT dimensions: ( 32, 32, 54) Smooth grid: 11513 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 86, 38) NL pseudopotentials 0.05 Mb ( 43, 72) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 608) G-vector shells 0.00 Mb ( 313) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 86, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 72, 2, 38) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 29.99819, renormalised to 30.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 16.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4.5 secs total energy = -281.29229780 Ry Harris-Foulkes estimate = -281.32744836 Ry estimated scf accuracy < 0.06087932 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 2.6 total cpu time spent up to now is 6.1 secs total energy = -281.30406597 Ry Harris-Foulkes estimate = -281.30922122 Ry estimated scf accuracy < 0.00839047 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.9 total cpu time spent up to now is 7.7 secs total energy = -281.30617910 Ry Harris-Foulkes estimate = -281.30637018 Ry estimated scf accuracy < 0.00046612 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 3.5 total cpu time spent up to now is 9.5 secs total energy = -281.30626483 Ry Harris-Foulkes estimate = -281.30626534 Ry estimated scf accuracy < 0.00000712 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.4 total cpu time spent up to now is 11.0 secs total energy = -281.30626595 Ry Harris-Foulkes estimate = -281.30626597 Ry estimated scf accuracy < 0.00000013 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 12.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1413 PWs) bands (ev): -41.4207 -41.4207 -40.9217 -40.9217 -17.7050 -17.7050 -16.5510 -16.5510 -15.0106 -15.0106 -14.2684 -14.2684 -13.8999 -13.8999 -13.5132 -13.5132 9.3350 9.3350 14.3298 14.3298 14.9081 14.9081 16.2538 16.2538 17.8266 17.8266 17.9341 17.9341 18.3953 18.3953 18.4271 18.4271 19.5659 19.5659 19.7473 19.7473 23.7993 23.7993 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 k = 0.0000 0.0000 0.1235 ( 1448 PWs) bands (ev): -41.3755 -41.3755 -40.9728 -40.9728 -17.5265 -17.5265 -16.5888 -16.5888 -14.9666 -14.9666 -14.2343 -14.2343 -13.9365 -13.9365 -13.7662 -13.7662 9.6541 9.6541 13.2398 13.2398 15.4880 15.4880 17.2565 17.2565 17.9865 17.9865 18.1210 18.1210 18.7186 18.7186 18.7735 18.7735 19.3804 19.3804 19.5501 19.5501 22.9879 22.9880 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 k = 0.0000 0.0000 0.2469 ( 1442 PWs) bands (ev): -41.2543 -41.2543 -41.1008 -41.1008 -17.1119 -17.1119 -16.7512 -16.7512 -14.7713 -14.7713 -14.3196 -14.3196 -14.1440 -14.1440 -14.0302 -14.0302 10.5105 10.5105 11.7499 11.7499 16.9131 16.9131 17.9242 17.9242 18.3834 18.3834 18.5439 18.5439 18.8942 18.8942 19.0746 19.0746 19.7438 19.7438 19.8532 19.8532 21.3190 21.3190 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 0.9998 0.9998 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1421 PWs) bands (ev): -41.4087 -41.4087 -40.9109 -40.9109 -17.7001 -17.7001 -16.5932 -16.5932 -15.0439 -15.0439 -14.3339 -14.3339 -13.9535 -13.9535 -13.5201 -13.5201 9.6911 9.6911 13.5852 13.5852 15.0175 15.0175 16.6894 16.6894 17.6406 17.6406 18.0359 18.0359 18.4793 18.4793 19.0939 19.0939 19.4027 19.4027 19.9946 19.9946 23.5710 23.5710 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 0.1149 0.1149 0.0000 0.0000 k = 0.0000 0.1283 0.1235 ( 1433 PWs) bands (ev): -41.3634 -41.3634 -40.9611 -40.9611 -17.5249 -17.5249 -16.6275 -16.6275 -14.9979 -14.9979 -14.2993 -14.2993 -13.9909 -13.9909 -13.7735 -13.7735 9.9900 9.9900 12.9862 12.9862 15.6069 15.6069 17.0308 17.0308 17.8658 17.8658 18.3109 18.3109 18.6981 18.6981 19.1359 19.1359 19.5232 19.5232 19.8253 19.8253 22.7317 22.7317 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 k = 0.0000 0.1283 0.2469 ( 1439 PWs) bands (ev): -41.2425 -41.2425 -41.0892 -41.0892 -17.1223 -17.1223 -16.7785 -16.7785 -14.7962 -14.7962 -14.3387 -14.3387 -14.1999 -14.1999 -14.0872 -14.0872 10.7729 10.7729 11.8486 11.8486 17.0386 17.0386 17.5739 17.5739 18.2962 18.2962 18.6567 18.6567 18.7928 18.7928 19.2287 19.2287 19.7801 19.7801 20.0547 20.0547 21.1147 21.1147 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 0.0016 0.0016 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1423 PWs) bands (ev): -41.3776 -41.3776 -40.8832 -40.8832 -17.6906 -17.6906 -16.7045 -16.7045 -15.1306 -15.1306 -14.4940 -14.4940 -14.0800 -14.0800 -13.5319 -13.5319 10.5977 10.5977 12.4605 12.4605 15.2640 15.2640 16.6550 16.6550 17.4893 17.4893 17.8097 17.8097 19.3468 19.3468 19.3890 19.3890 20.7422 20.7422 20.8974 20.8974 22.9584 22.9584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1235 ( 1429 PWs) bands (ev): -41.3326 -41.3326 -40.9327 -40.9327 -17.5248 -17.5248 -16.7303 -16.7303 -15.0803 -15.0803 -14.4600 -14.4600 -14.1191 -14.1191 -13.7847 -13.7847 10.8330 10.8330 12.3581 12.3581 15.8626 15.8626 16.8114 16.8114 17.3206 17.3206 18.1698 18.1698 19.1740 19.1740 19.4957 19.4957 20.7276 20.7276 20.9875 20.9875 22.1405 22.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2469 ( 1437 PWs) bands (ev): -41.2126 -41.2126 -41.0600 -41.0600 -17.1535 -17.1535 -16.8530 -16.8530 -14.8636 -14.8636 -14.4402 -14.4402 -14.2780 -14.2780 -14.2180 -14.2180 11.3865 11.3865 11.9797 11.9797 16.8687 16.8687 17.1285 17.1285 17.7439 17.7439 18.9392 18.9392 19.1594 19.1594 19.7289 19.7289 20.4158 20.4158 20.5865 20.5865 20.7430 20.7430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1437 PWs) bands (ev): -41.3425 -41.3425 -40.8515 -40.8515 -17.6850 -17.6850 -16.8395 -16.8395 -15.2327 -15.2327 -14.6645 -14.6645 -14.2083 -14.2083 -13.5389 -13.5389 11.0014 11.0014 12.4581 12.4581 15.3371 15.3371 15.7833 15.7833 17.3035 17.3035 17.4794 17.4794 20.8465 20.8465 21.1230 21.1230 21.9693 21.9693 22.1116 22.1117 22.3527 22.3527 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 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 0.1235 ( 1433 PWs) bands (ev): -41.2978 -41.2978 -40.9003 -40.9003 -17.5310 -17.5310 -16.8556 -16.8556 -15.1776 -15.1776 -14.6320 -14.6320 -14.2479 -14.2479 -13.7905 -13.7905 11.2085 11.2085 12.4610 12.4610 15.6166 15.6166 16.2334 16.2334 17.0681 17.0681 17.8437 17.8437 20.8461 20.8461 20.8956 20.8956 21.7452 21.7452 21.9703 21.9703 22.1138 22.1138 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 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 0.2469 ( 1437 PWs) bands (ev): -41.1785 -41.1785 -41.0265 -41.0265 -17.1977 -17.1977 -16.9469 -16.9469 -14.9477 -14.9477 -14.6008 -14.6008 -14.3429 -14.3429 -14.3038 -14.3038 11.7151 11.7151 12.2360 12.2360 15.9901 15.9901 16.5084 16.5084 18.0975 18.0975 18.9244 18.9244 20.1837 20.1837 20.4297 20.4297 20.8928 20.8928 21.1882 21.1882 21.5399 21.5399 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 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 ( 1428 PWs) bands (ev): -41.3195 -41.3195 -40.8298 -40.8298 -17.6845 -17.6845 -16.9320 -16.9320 -15.3003 -15.3003 -14.7686 -14.7686 -14.2834 -14.2834 -13.5411 -13.5411 10.6406 10.6406 13.6648 13.6648 14.7053 14.7053 15.4951 15.4951 16.9860 16.9860 17.2594 17.2594 21.9721 21.9721 22.2084 22.2084 22.7796 22.7796 23.0704 23.0704 23.4919 23.4919 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 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 0.1235 ( 1427 PWs) bands (ev): -41.2746 -41.2746 -40.8788 -40.8788 -17.5392 -17.5392 -16.9420 -16.9420 -15.2423 -15.2423 -14.7370 -14.7370 -14.3227 -14.3227 -13.7918 -13.7918 10.9050 10.9050 13.4522 13.4522 14.7522 14.7522 16.1903 16.1903 16.8659 16.8659 17.6399 17.6399 21.6091 21.6091 22.1453 22.1453 22.5300 22.5300 22.9626 22.9626 23.0230 23.0230 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 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 0.2469 ( 1441 PWs) bands (ev): -41.1559 -41.1559 -41.0049 -41.0049 -17.2321 -17.2321 -17.0134 -17.0134 -15.0066 -15.0066 -14.7042 -14.7042 -14.4111 -14.4111 -14.3120 -14.3120 11.6256 11.6256 12.6034 12.6034 15.3380 15.3380 16.2151 16.2151 18.2278 18.2278 18.7543 18.7543 20.4458 20.4458 20.7769 20.7769 22.0790 22.0790 22.5184 22.5184 22.6363 22.6363 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 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 ( 1411 PWs) bands (ev): -41.3868 -41.3868 -40.8913 -40.8913 -17.6930 -17.6930 -16.6695 -16.6695 -15.1031 -15.1031 -14.4468 -14.4468 -14.0440 -14.0440 -13.5294 -13.5294 10.3414 10.3414 12.7203 12.7203 15.2023 15.2023 16.9530 16.9530 17.4474 17.4474 17.7746 17.7746 18.9872 18.9872 19.0691 19.0691 20.4349 20.4349 20.7390 20.7390 23.1575 23.1575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1235 ( 1431 PWs) bands (ev): -41.3419 -41.3419 -40.9414 -40.9414 -17.5243 -17.5243 -16.6979 -16.6979 -15.0541 -15.0541 -14.4121 -14.4121 -14.0830 -14.0830 -13.7830 -13.7830 10.5965 10.5965 12.5221 12.5221 15.8118 15.8118 16.9984 16.9984 17.5934 17.5934 18.0216 18.0216 18.8075 18.8075 19.2050 19.2050 20.5259 20.5259 20.7300 20.7300 22.3302 22.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2469 ( 1436 PWs) bands (ev): -41.2218 -41.2218 -41.0687 -41.0687 -17.1431 -17.1431 -16.8294 -16.8294 -14.8413 -14.8413 -14.3972 -14.3972 -14.2689 -14.2689 -14.1820 -14.1820 11.2198 11.2198 11.9536 11.9536 17.2245 17.2245 17.2612 17.2612 17.9321 17.9321 18.1263 18.1263 19.2686 19.2686 19.6307 19.6307 19.9912 19.9912 20.5944 20.5944 20.9294 20.9294 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 0.1430 0.1430 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1437 PWs) bands (ev): -41.3542 -41.3542 -40.8619 -40.8619 -17.6858 -17.6858 -16.7911 -16.7911 -15.1938 -15.1938 -14.6132 -14.6132 -14.1750 -14.1750 -13.5398 -13.5398 11.2630 11.2630 12.0025 12.0025 15.4266 15.4266 16.0780 16.0780 17.2262 17.2262 17.9437 17.9437 19.3400 19.3400 20.3024 20.3024 22.0466 22.0466 22.2247 22.2247 22.6063 22.6063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1235 ( 1433 PWs) bands (ev): -41.3092 -41.3092 -40.9109 -40.9109 -17.5277 -17.5277 -16.8107 -16.8107 -15.1398 -15.1398 -14.5785 -14.5785 -14.2152 -14.2152 -13.7929 -13.7929 11.4355 11.4355 12.0498 12.0498 16.0141 16.0141 16.3022 16.3022 17.2771 17.2771 17.9580 17.9580 19.1682 19.1682 20.2670 20.2670 21.9371 21.9371 22.0172 22.0172 22.1321 22.1321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2469 ( 1431 PWs) bands (ev): -41.1894 -41.1894 -41.0375 -41.0375 -17.1811 -17.1811 -16.9129 -16.9129 -14.9116 -14.9116 -14.5349 -14.5349 -14.3165 -14.3165 -14.3131 -14.3131 11.7877 11.7877 12.0362 12.0362 16.5647 16.5647 16.9497 16.9497 17.8510 17.8510 18.5761 18.5761 19.2712 19.2712 19.8916 19.8916 20.6683 20.6683 20.8903 20.8903 21.6002 21.6002 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1436 PWs) bands (ev): -41.3249 -41.3249 -40.8352 -40.8352 -17.6833 -17.6833 -16.9019 -16.9019 -15.2727 -15.2727 -14.7520 -14.7520 -14.2820 -14.2820 -13.5455 -13.5455 10.9883 10.9883 12.9264 12.9264 15.1630 15.1630 15.5254 15.5254 16.9924 16.9924 17.5108 17.5108 21.0677 21.0677 21.6542 21.6542 22.1759 22.1759 23.3337 23.3337 23.3765 23.3765 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 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 0.1235 ( 1437 PWs) bands (ev): -41.2801 -41.2801 -40.8842 -40.8842 -17.5356 -17.5356 -16.9141 -16.9141 -15.2145 -15.2145 -14.7174 -14.7174 -14.3229 -14.3229 -13.7984 -13.7984 11.2116 11.2116 12.8559 12.8559 15.3081 15.3081 16.2038 16.2038 17.0229 17.0229 17.6173 17.6173 20.8188 20.8188 21.1754 21.1754 22.1805 22.1805 22.4205 22.4205 23.2841 23.2841 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 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 0.2469 ( 1431 PWs) bands (ev): -41.1609 -41.1609 -41.0099 -41.0099 -17.2208 -17.2208 -16.9921 -16.9921 -14.9754 -14.9754 -14.6653 -14.6653 -14.4190 -14.4190 -14.3339 -14.3339 11.7852 11.7852 12.4506 12.4506 15.7983 15.7983 16.4889 16.4889 18.2085 18.2085 18.5533 18.5533 20.1102 20.1102 20.4718 20.4718 20.7714 20.7714 21.2275 21.2275 22.9702 22.9703 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 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 ( 1430 PWs) bands (ev): -41.3130 -41.3130 -40.8247 -40.8247 -17.6836 -17.6836 -16.9465 -16.9465 -15.3036 -15.3036 -14.8048 -14.8048 -14.3223 -14.3223 -13.5470 -13.5470 10.7828 10.7828 13.7899 13.7899 14.4839 14.4839 15.4932 15.4932 16.9805 16.9805 17.3260 17.3260 22.0012 22.0012 22.0584 22.0584 22.3390 22.3390 23.3119 23.3119 24.2615 24.2615 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 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 0.1235 ( 1438 PWs) bands (ev): -41.2686 -41.2686 -40.8736 -40.8736 -17.5401 -17.5401 -16.9561 -16.9561 -15.2437 -15.2437 -14.7704 -14.7704 -14.3632 -14.3632 -13.7998 -13.7998 11.0385 11.0385 13.4582 13.4582 14.7677 14.7677 16.2228 16.2228 16.9688 16.9688 17.4671 17.4671 21.5318 21.5318 21.7803 21.7803 22.2351 22.2351 22.6256 22.6256 24.0041 24.0041 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 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 0.2469 ( 1438 PWs) bands (ev): -41.1498 -41.1498 -40.9991 -40.9991 -17.2382 -17.2382 -17.0248 -17.0248 -15.0013 -15.0013 -14.7162 -14.7162 -14.4564 -14.4564 -14.3396 -14.3396 11.7278 11.7278 12.6436 12.6436 15.4697 15.4697 16.3548 16.3548 18.2704 18.2704 18.4358 18.4358 20.1647 20.1647 21.0369 21.0369 21.3876 21.3876 21.5647 21.5647 23.7306 23.7307 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 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 ( 1436 PWs) bands (ev): -41.3270 -41.3270 -40.8372 -40.8372 -17.6824 -17.6824 -16.8855 -16.8855 -15.2549 -15.2549 -14.7495 -14.7495 -14.2902 -14.2902 -13.5499 -13.5499 11.4788 11.4788 12.2745 12.2745 15.5007 15.5007 15.6892 15.6892 16.4348 16.4348 18.4551 18.4551 19.4397 19.4397 21.6302 21.6302 22.3387 22.3387 23.2127 23.2127 23.8341 23.8341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1235 ( 1426 PWs) bands (ev): -41.2820 -41.2820 -40.8860 -40.8860 -17.5334 -17.5334 -16.8989 -16.8989 -15.1958 -15.1958 -14.7119 -14.7119 -14.3325 -14.3325 -13.8047 -13.8047 11.6379 11.6379 12.3225 12.3225 15.8724 15.8724 16.1803 16.1803 16.6366 16.6366 18.4066 18.4066 19.2105 19.2105 20.8022 20.8022 22.1036 22.1036 22.7555 22.7555 23.4812 23.4812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2469 ( 1432 PWs) bands (ev): -41.1630 -41.1630 -41.0120 -41.0120 -17.2150 -17.2150 -16.9808 -16.9808 -14.9520 -14.9520 -14.6376 -14.6376 -14.4363 -14.4363 -14.3599 -14.3599 11.9949 11.9949 12.2838 12.2838 16.3249 16.3249 16.6878 16.6878 18.1376 18.1376 18.8324 18.8324 18.9386 18.9386 19.8153 19.8153 20.3127 20.3127 21.2933 21.2933 23.2092 23.2092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1430 PWs) bands (ev): -41.3089 -41.3089 -40.8211 -40.8211 -17.6815 -17.6815 -16.9447 -16.9447 -15.2887 -15.2887 -14.8397 -14.8397 -14.3694 -14.3694 -13.5564 -13.5564 11.3363 11.3363 12.8031 12.8031 15.2099 15.2099 15.5595 15.5595 16.3871 16.3871 18.3358 18.3358 20.3836 20.3836 22.2191 22.2191 22.7861 22.7861 22.9781 22.9781 24.9112 24.9112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1235 ( 1428 PWs) bands (ev): -41.2642 -41.2642 -40.8699 -40.8699 -17.5387 -17.5387 -16.9547 -16.9547 -15.2257 -15.2257 -14.7997 -14.7997 -14.4136 -14.4136 -13.8127 -13.8127 11.5343 11.5343 12.7618 12.7618 15.4830 15.4830 16.2189 16.2189 16.5412 16.5412 18.2705 18.2705 20.1886 20.1886 21.1670 21.1670 21.7711 21.7711 23.6232 23.6232 24.1883 24.1883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2469 ( 1427 PWs) bands (ev): -41.1457 -41.1457 -40.9950 -40.9950 -17.2381 -17.2381 -17.0247 -17.0247 -14.9695 -14.9695 -14.7068 -14.7068 -14.5220 -14.5220 -14.3871 -14.3871 12.0174 12.0174 12.5168 12.5168 16.0142 16.0142 16.5001 16.5001 18.3620 18.3620 18.5496 18.5496 19.6783 19.6783 20.1767 20.1767 20.3007 20.3007 21.4286 21.4286 24.6319 24.6319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1428 PWs) bands (ev): -41.3027 -41.3027 -40.8154 -40.8154 -17.6805 -17.6805 -16.9585 -16.9585 -15.2894 -15.2894 -14.8776 -14.8776 -14.4104 -14.4104 -13.5616 -13.5616 11.9910 11.9910 12.0619 12.0619 15.4894 15.4894 15.8262 15.8262 15.9222 15.9222 19.4079 19.4079 19.4708 19.4708 22.4621 22.4621 22.5715 22.5715 24.0261 24.0261 24.1143 24.1143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1235 ( 1425 PWs) bands (ev): -41.2576 -41.2576 -40.8645 -40.8645 -17.5397 -17.5397 -16.9678 -16.9678 -15.2239 -15.2239 -14.8347 -14.8347 -14.4569 -14.4569 -13.8194 -13.8194 12.0970 12.0970 12.1787 12.1787 15.9583 15.9583 16.0599 16.0599 16.2882 16.2882 19.2869 19.2869 19.3447 19.3447 21.3493 21.3493 21.3778 21.3778 24.0323 24.0323 24.9774 24.9779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2469 ( 1425 PWs) bands (ev): -41.1397 -41.1397 -40.9891 -40.9891 -17.2441 -17.2441 -17.0356 -17.0356 -14.9553 -14.9553 -14.7214 -14.7214 -14.5760 -14.5760 -14.4129 -14.4129 12.2771 12.2771 12.3780 12.3780 16.2341 16.2341 16.3446 16.3446 18.4606 18.4606 19.1990 19.1990 19.2453 19.2453 19.9907 19.9907 20.0200 20.0200 21.4388 21.4388 25.5787 25.5788 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 0.1478 0.1478 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.9669 ev ! total energy = -281.30626598 Ry Harris-Foulkes estimate = -281.30626598 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.72748771 Ry hartree contribution = 41.15035636 Ry xc contribution = -40.72848479 Ry ewald contribution = -235.00060092 Ry smearing contrib. (-TS) = -0.00004892 Ry convergence has been achieved in 6 iterations Writing output data file MoH.save init_run : 0.54s CPU 0.59s WALL ( 1 calls) electrons : 10.60s CPU 10.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.46s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.88s CPU 9.17s WALL ( 7 calls) sum_band : 1.56s CPU 1.60s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.16s CPU 0.18s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 540 calls) cegterg : 8.69s CPU 8.86s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.51s WALL ( 252 calls) addusdens : 0.07s CPU 0.06s WALL ( 7 calls) Called by *egterg: h_psi : 4.90s CPU 5.25s WALL ( 1001 calls) s_psi : 0.21s CPU 0.23s WALL ( 1001 calls) g_psi : 0.00s CPU 0.01s WALL ( 713 calls) cdiaghg : 3.35s CPU 3.16s WALL ( 929 calls) cegterg:over : 0.24s CPU 0.21s WALL ( 713 calls) cegterg:upda : 0.12s CPU 0.14s WALL ( 713 calls) cegterg:last : 0.09s CPU 0.07s WALL ( 252 calls) cdiaghg:chol : 0.13s CPU 0.16s WALL ( 929 calls) cdiaghg:inve : 0.05s CPU 0.08s WALL ( 929 calls) cdiaghg:para : 0.20s CPU 0.19s WALL ( 1858 calls) Called by h_psi: h_psi:vloc : 4.33s CPU 4.69s WALL ( 1001 calls) h_psi:vnl : 0.57s CPU 0.56s WALL ( 1001 calls) add_vuspsi : 0.34s CPU 0.31s WALL ( 1001 calls) General routines calbec : 0.31s CPU 0.33s WALL ( 1253 calls) fft : 0.03s CPU 0.02s WALL ( 211 calls) ffts : 0.01s CPU 0.00s WALL ( 56 calls) fftw : 4.90s CPU 5.28s WALL ( 121864 calls) interpolate : 0.02s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 2.22s CPU 2.46s WALL ( 122131 calls) PWSCF : 12.88s CPU 14.07s WALL This run was terminated on: 19:54:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=