Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:58 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 22 14 4 2042 1060 170 Max 23 15 5 2067 1095 189 Sum 817 517 163 73949 38641 6439 bravais-lattice index = 14 lattice parameter (alat) = 6.2040 a.u. unit-cell volume = 813.6998 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 6.203970 celldm(2)= 1.000000 celldm(3)= 3.934816 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 3.934816 ) 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 0.254142 ) PseudoPot. # 1 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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) Se 6.00 78.96000 Se( 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 ) ( -1.9674079 ) 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 ) ( 1.9674079 ) 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 ) ( -1.9674079 ) 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 ) ( -1.9674079 ) 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 ) ( 1.9674079 ) 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 ) ( 1.9674079 ) 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 ) ( 1.9674079 ) 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 ) ( -1.9674079 ) 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 ) ( 1.9674079 ) 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 ) ( 1.9674079 ) 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 ) ( -1.9674079 ) 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 ) ( -1.9674079 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0847138), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0847138), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0847138), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0847138), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0847138), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0847138), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0847138), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0847138), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0847138), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0847138), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0847138), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0847138), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 73949 G-vectors FFT dimensions: ( 36, 36, 144) Smooth grid: 38641 G-vectors FFT dimensions: ( 27, 27, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 300, 62) NL pseudopotentials 0.28 Mb ( 150, 124) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2050) G-vector shells 0.01 Mb ( 987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 300, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 51.99791, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7.8 secs total energy = -362.45447600 Ry Harris-Foulkes estimate = -362.78699827 Ry estimated scf accuracy < 0.43092974 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 4.0 total cpu time spent up to now is 11.8 secs total energy = -362.15056529 Ry Harris-Foulkes estimate = -363.33893659 Ry estimated scf accuracy < 4.25008855 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 4.5 total cpu time spent up to now is 16.0 secs total energy = -362.70215869 Ry Harris-Foulkes estimate = -362.71264885 Ry estimated scf accuracy < 0.03182758 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 3.0 total cpu time spent up to now is 18.9 secs total energy = -362.70763623 Ry Harris-Foulkes estimate = -362.70865246 Ry estimated scf accuracy < 0.00264675 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 2.6 total cpu time spent up to now is 22.0 secs total energy = -362.70812370 Ry Harris-Foulkes estimate = -362.70813495 Ry estimated scf accuracy < 0.00003051 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-08, avg # of iterations = 4.1 total cpu time spent up to now is 25.7 secs total energy = -362.70814185 Ry Harris-Foulkes estimate = -362.70814481 Ry estimated scf accuracy < 0.00001301 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.2 total cpu time spent up to now is 28.3 secs total energy = -362.70814292 Ry Harris-Foulkes estimate = -362.70814302 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-10, avg # of iterations = 4.0 total cpu time spent up to now is 31.9 secs total energy = -362.70814308 Ry Harris-Foulkes estimate = -362.70814315 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 34.4 secs total energy = -362.70814310 Ry Harris-Foulkes estimate = -362.70814311 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 3.6 total cpu time spent up to now is 37.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -50.4519 -50.4519 -50.4518 -50.4518 -26.2263 -26.2263 -26.2262 -26.2262 -23.7947 -23.7947 -23.7946 -23.7946 -23.6559 -23.6559 -23.6559 -23.6559 -4.1888 -4.1888 -3.9066 -3.9066 -3.2131 -3.2131 -2.7849 -2.7849 4.1807 4.1807 5.2847 5.2847 7.3087 7.3087 8.1030 8.1030 8.1143 8.1143 8.1181 8.1181 8.1216 8.1216 9.0164 9.0164 9.0433 9.0433 9.2278 9.2278 9.2395 9.2395 9.6178 9.6178 9.8808 9.8808 10.7651 10.7651 13.0169 13.0169 13.2013 13.2013 13.2796 13.2796 13.3341 13.3341 13.4714 13.4714 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 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 0.0000 0.0847 ( 4795 PWs) bands (ev): -50.4518 -50.4518 -50.4518 -50.4518 -26.2262 -26.2262 -26.2262 -26.2262 -23.7946 -23.7946 -23.7946 -23.7946 -23.6559 -23.6559 -23.6559 -23.6559 -4.1351 -4.1351 -4.0005 -4.0005 -3.0842 -3.0842 -2.8766 -2.8766 4.3907 4.3907 4.9120 4.9120 7.8117 7.8117 8.1019 8.1019 8.1076 8.1076 8.1169 8.1169 8.1475 8.1475 8.8210 8.8210 9.0406 9.0406 9.0490 9.0490 9.2308 9.2308 9.2367 9.2367 10.3692 10.3692 10.6752 10.6752 13.0493 13.0493 13.1327 13.1327 13.3114 13.3114 13.3905 13.3905 13.3953 13.3953 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 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 0.1283-0.0000 ( 4816 PWs) bands (ev): -50.4490 -50.4490 -50.4490 -50.4490 -26.2349 -26.2349 -26.2349 -26.2349 -23.7983 -23.7983 -23.7983 -23.7983 -23.6772 -23.6772 -23.6771 -23.6771 -4.0151 -4.0151 -3.7369 -3.7369 -3.1106 -3.1106 -2.7012 -2.7012 4.3892 4.3892 5.4865 5.4865 7.1023 7.1023 7.6720 7.6720 7.6998 7.6998 8.2728 8.2728 8.2844 8.2844 8.4709 8.4709 8.8377 8.8377 8.8670 8.8670 9.1157 9.1157 9.6180 9.6180 10.1059 10.1059 10.4915 10.4915 12.7635 12.7635 12.7928 12.7928 12.9828 12.9828 13.0692 13.0692 13.2111 13.2111 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 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 0.1283 0.0847 ( 4810 PWs) bands (ev): -50.4490 -50.4490 -50.4489 -50.4489 -26.2349 -26.2349 -26.2349 -26.2349 -23.7983 -23.7983 -23.7983 -23.7983 -23.6772 -23.6772 -23.6772 -23.6772 -3.9628 -3.9628 -3.8306 -3.8306 -2.9852 -2.9852 -2.7875 -2.7875 4.5919 4.5919 5.1034 5.1034 7.5429 7.5429 7.6851 7.6851 7.7098 7.7098 8.2072 8.2072 8.2816 8.2816 8.3262 8.3262 8.8419 8.8419 8.8549 8.8549 9.1548 9.1548 9.3463 9.3463 10.2958 10.2958 10.4478 10.4478 12.7805 12.7805 12.7969 12.7969 13.0088 13.0088 13.0585 13.0585 13.2247 13.2247 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 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 0.2566-0.0000 ( 4844 PWs) bands (ev): -50.4418 -50.4418 -50.4417 -50.4417 -26.2575 -26.2575 -26.2575 -26.2575 -23.8146 -23.8146 -23.8146 -23.8146 -23.7224 -23.7224 -23.7223 -23.7223 -3.5344 -3.5344 -3.2735 -3.2735 -2.8273 -2.8273 -2.4743 -2.4743 4.8869 4.8869 5.8911 5.8911 6.5908 6.5908 6.7506 6.7506 6.8197 6.8197 7.4402 7.4402 8.2690 8.2690 8.3187 8.3187 8.5512 8.5512 8.7308 8.7308 8.7660 8.7660 9.4386 9.4386 9.7633 9.7633 9.8244 9.8244 11.9154 11.9154 12.5638 12.5638 12.6377 12.6377 12.8299 12.8299 12.8821 12.8821 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 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 0.2566 0.0847 ( 4829 PWs) bands (ev): -50.4417 -50.4417 -50.4417 -50.4417 -26.2575 -26.2575 -26.2575 -26.2575 -23.8146 -23.8146 -23.8146 -23.8146 -23.7223 -23.7223 -23.7223 -23.7223 -3.4871 -3.4871 -3.3651 -3.3651 -2.7133 -2.7133 -2.5453 -2.5453 5.0593 5.0593 5.5084 5.5084 6.7041 6.7041 6.7710 6.7710 7.0170 7.0170 7.3399 7.3399 8.2816 8.2816 8.3080 8.3080 8.6609 8.6609 8.7353 8.7353 8.8176 8.8176 9.1826 9.1826 9.7944 9.7944 9.8173 9.8173 12.0600 12.0600 12.3528 12.3528 12.6722 12.6722 12.7897 12.7897 13.0626 13.0626 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 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 0.3849-0.0000 ( 4870 PWs) bands (ev): -50.4335 -50.4335 -50.4334 -50.4334 -26.2843 -26.2843 -26.2843 -26.2843 -23.8533 -23.8533 -23.8533 -23.8533 -23.7510 -23.7510 -23.7509 -23.7509 -2.8829 -2.8829 -2.6693 -2.6693 -2.4482 -2.4482 -2.1878 -2.1878 5.0205 5.0205 5.3486 5.3486 5.8558 5.8558 6.2709 6.2709 6.4025 6.4025 6.5480 6.5480 7.7519 7.7519 7.8286 7.8286 7.9869 7.9869 9.0921 9.0921 9.1639 9.1639 9.2444 9.2444 9.3955 9.3955 9.4946 9.4946 11.9627 11.9627 12.2904 12.2904 12.4683 12.4683 12.8110 12.8110 13.0193 13.0193 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 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 0.0847 ( 4860 PWs) bands (ev): -50.4335 -50.4335 -50.4333 -50.4333 -26.2843 -26.2843 -26.2843 -26.2843 -23.8533 -23.8533 -23.8532 -23.8532 -23.7510 -23.7510 -23.7509 -23.7509 -2.8467 -2.8467 -2.7504 -2.7504 -2.3555 -2.3555 -2.2359 -2.2359 5.1046 5.1046 5.2714 5.2714 5.9007 5.9007 6.0770 6.0770 6.4859 6.4859 6.5606 6.5606 7.7719 7.7719 7.8116 7.8116 8.2405 8.2405 8.7520 8.7520 9.2214 9.2214 9.2715 9.2715 9.4320 9.4320 9.4777 9.4777 12.0933 12.0933 12.3255 12.3255 12.4107 12.4107 12.4394 12.4394 13.4546 13.4546 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 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 ( 4856 PWs) bands (ev): -50.4278 -50.4278 -50.4278 -50.4278 -26.3024 -26.3024 -26.3024 -26.3024 -23.8876 -23.8876 -23.8876 -23.8876 -23.7589 -23.7589 -23.7589 -23.7589 -2.3454 -2.3454 -2.2201 -2.2201 -2.1437 -2.1437 -1.9902 -1.9902 4.5337 4.5337 4.6086 4.6086 5.2519 5.2519 5.7393 5.7393 6.3295 6.3295 6.4329 6.4329 7.4645 7.4645 7.5546 7.5546 7.7488 7.7488 8.9853 8.9853 9.2788 9.2788 9.5019 9.5019 9.6582 9.6582 9.7703 9.7703 12.2493 12.2493 12.3131 12.3131 12.4959 12.4959 12.8194 12.8194 13.4115 13.4115 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 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 0.0847 ( 4869 PWs) bands (ev): -50.4280 -50.4280 -50.4279 -50.4279 -26.3024 -26.3024 -26.3024 -26.3024 -23.8876 -23.8876 -23.8876 -23.8876 -23.7589 -23.7589 -23.7589 -23.7589 -2.3260 -2.3260 -2.2726 -2.2726 -2.0842 -2.0842 -2.0167 -2.0167 4.5577 4.5577 4.5947 4.5947 5.3379 5.3379 5.5707 5.5707 6.3706 6.3706 6.4168 6.4168 7.4865 7.4865 7.5311 7.5311 8.0189 8.0189 8.5781 8.5781 9.4698 9.4698 9.5560 9.5560 9.6386 9.6386 9.7230 9.7230 12.2627 12.2627 12.2942 12.2942 12.5316 12.5316 12.6721 12.6721 13.6528 13.6528 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 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 ( 4839 PWs) bands (ev): -50.4442 -50.4442 -50.4438 -50.4438 -26.2515 -26.2515 -26.2495 -26.2495 -23.8081 -23.8081 -23.8067 -23.8067 -23.7134 -23.7134 -23.7092 -23.7092 -3.6873 -3.6873 -3.4196 -3.4196 -2.9170 -2.9170 -2.5451 -2.5451 4.7528 4.7528 5.8159 5.8159 6.8034 6.8034 7.0362 7.0362 7.0748 7.0748 7.8328 7.8328 8.1457 8.1457 8.2137 8.2137 8.5057 8.5057 8.5751 8.5751 9.1152 9.1152 9.5612 9.5612 9.9803 9.9803 10.0549 10.0549 12.1006 12.1006 12.5248 12.5248 12.6357 12.6357 12.7617 12.7617 12.8574 12.8574 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 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 0.0847 ( 4828 PWs) bands (ev): -50.4440 -50.4440 -50.4438 -50.4438 -26.2515 -26.2515 -26.2495 -26.2495 -23.8080 -23.8080 -23.8067 -23.8067 -23.7134 -23.7134 -23.7092 -23.7092 -3.6382 -3.6382 -3.5122 -3.5122 -2.7991 -2.7991 -2.6211 -2.6211 4.9376 4.9376 5.4178 5.4178 7.0100 7.0100 7.0545 7.0545 7.2626 7.2626 7.7128 7.7128 8.1092 8.1092 8.2041 8.2041 8.5101 8.5101 8.5674 8.5674 9.1875 9.1875 9.4336 9.4336 9.9856 9.9856 10.0321 10.0321 12.2273 12.2273 12.4339 12.4339 12.6742 12.6742 12.7386 12.7386 12.8832 12.8832 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 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 0.3208-0.0000 ( 4865 PWs) bands (ev): -50.4362 -50.4362 -50.4362 -50.4362 -26.2778 -26.2778 -26.2726 -26.2726 -23.8331 -23.8331 -23.8327 -23.8327 -23.7536 -23.7536 -23.7467 -23.7467 -3.1157 -3.1157 -2.8796 -2.8796 -2.5806 -2.5806 -2.2832 -2.2832 5.1540 5.1540 5.7991 5.7991 6.3015 6.3015 6.4148 6.4148 6.5807 6.5807 6.8317 6.8317 7.3171 7.3171 7.6829 7.6829 8.5378 8.5378 8.7308 8.7308 8.7857 8.7857 9.4270 9.4270 9.5720 9.5720 9.6657 9.6657 11.7153 11.7153 12.3282 12.3282 12.4721 12.4721 12.6074 12.6074 12.9238 12.9238 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 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 0.3208 0.0847 ( 4865 PWs) bands (ev): -50.4362 -50.4362 -50.4362 -50.4362 -26.2778 -26.2778 -26.2726 -26.2726 -23.8331 -23.8331 -23.8327 -23.8327 -23.7536 -23.7536 -23.7467 -23.7467 -3.0747 -3.0747 -2.9662 -2.9662 -2.4787 -2.4787 -2.3399 -2.3399 5.2827 5.2827 5.5959 5.5959 6.2721 6.2721 6.3498 6.3498 6.7273 6.7273 6.8565 6.8565 7.4101 7.4101 7.6002 7.6002 8.5501 8.5501 8.6572 8.6572 8.9695 8.9695 9.2917 9.2917 9.5488 9.5488 9.6481 9.6481 11.8825 11.8825 12.1961 12.1961 12.4613 12.4613 12.5444 12.5444 13.0527 13.0527 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 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 0.4491-0.0000 ( 4876 PWs) bands (ev): -50.4293 -50.4293 -50.4292 -50.4292 -26.3015 -26.3015 -26.2936 -26.2936 -23.8735 -23.8735 -23.8668 -23.8668 -23.7699 -23.7699 -23.7655 -23.7655 -2.4995 -2.4995 -2.3338 -2.3338 -2.2225 -2.2225 -2.0304 -2.0304 4.8866 4.8866 5.0305 5.0305 5.5206 5.5206 5.9108 5.9108 6.3706 6.3706 6.5789 6.5789 7.1293 7.1293 7.4773 7.4773 8.1662 8.1662 8.4553 8.4553 8.6601 8.6601 9.0872 9.0872 9.6432 9.6432 9.9018 9.9018 11.9398 11.9398 12.4137 12.4137 12.5923 12.5923 12.8144 12.8144 13.1328 13.1328 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 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 0.0847 ( 4871 PWs) bands (ev): -50.4293 -50.4293 -50.4292 -50.4292 -26.3015 -26.3015 -26.2936 -26.2936 -23.8735 -23.8735 -23.8668 -23.8668 -23.7699 -23.7699 -23.7655 -23.7655 -2.4737 -2.4737 -2.4003 -2.4003 -2.1487 -2.1487 -2.0636 -2.0636 4.9284 4.9284 5.0010 5.0010 5.5805 5.5805 5.7720 5.7720 6.4325 6.4325 6.5283 6.5283 7.2457 7.2457 7.4146 7.4146 8.2964 8.2964 8.4580 8.4580 8.6684 8.6684 8.8645 8.8645 9.7234 9.7234 9.8873 9.8873 12.0748 12.0748 12.3484 12.3484 12.5601 12.5601 12.6117 12.6117 13.4336 13.4336 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 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 ( 4871 PWs) bands (ev): -50.4265 -50.4265 -50.4264 -50.4264 -26.3111 -26.3111 -26.3021 -26.3021 -23.8919 -23.8919 -23.8825 -23.8825 -23.7734 -23.7734 -23.7701 -23.7701 -2.1975 -2.1975 -2.1042 -2.1042 -2.0496 -2.0496 -1.9329 -1.9329 4.6222 4.6222 4.6565 4.6565 5.1668 5.1668 5.5515 5.5515 6.3991 6.3991 6.4592 6.4592 7.2404 7.2404 7.3747 7.3747 7.8829 7.8829 8.4842 8.4842 8.6791 8.6791 8.9152 8.9152 9.8401 9.8401 10.1357 10.1357 12.1981 12.1981 12.3486 12.3486 12.6724 12.6724 13.0202 13.0202 13.5589 13.5589 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 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 0.0847 ( 4861 PWs) bands (ev): -50.4264 -50.4264 -50.4264 -50.4264 -26.3111 -26.3111 -26.3020 -26.3020 -23.8919 -23.8919 -23.8824 -23.8824 -23.7734 -23.7734 -23.7701 -23.7701 -2.1852 -2.1852 -2.1414 -2.1414 -2.0045 -2.0045 -1.9532 -1.9532 4.6314 4.6314 4.6562 4.6562 5.2384 5.2384 5.4343 5.4343 6.4109 6.4109 6.4406 6.4406 7.2753 7.2753 7.3700 7.3700 8.0807 8.0807 8.5033 8.5033 8.5623 8.5623 8.7420 8.7420 9.9380 9.9380 10.1166 10.1166 12.2367 12.2367 12.3228 12.3228 12.7187 12.7187 12.9244 12.9244 13.7352 13.7352 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 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 ( 4883 PWs) bands (ev): -50.4300 -50.4300 -50.4297 -50.4297 -26.3009 -26.3009 -26.2899 -26.2899 -23.8599 -23.8599 -23.8507 -23.8507 -23.7828 -23.7828 -23.7765 -23.7765 -2.5637 -2.5637 -2.3822 -2.3822 -2.2524 -2.2524 -2.0442 -2.0442 5.1466 5.1466 5.4339 5.4339 5.8248 5.8248 5.9324 5.9324 6.4326 6.4326 6.7980 6.7980 6.8156 6.8156 7.3541 7.3541 7.7761 7.7761 7.9218 7.9218 8.5722 8.5722 9.1087 9.1087 9.6407 9.6407 9.8538 9.8538 11.7061 11.7061 12.5819 12.5819 12.6711 12.6711 12.7522 12.7522 12.7814 12.7814 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 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 0.0847 ( 4886 PWs) bands (ev): -50.4299 -50.4299 -50.4298 -50.4298 -26.3009 -26.3009 -26.2899 -26.2899 -23.8599 -23.8599 -23.8507 -23.8507 -23.7828 -23.7828 -23.7765 -23.7765 -2.5355 -2.5355 -2.4535 -2.4535 -2.1731 -2.1731 -2.0804 -2.0804 5.2135 5.2135 5.3577 5.3577 5.8084 5.8084 5.9134 5.9134 6.5155 6.5155 6.6644 6.6644 7.0124 7.0124 7.2539 7.2539 7.7824 7.7824 7.8630 7.8630 8.7188 8.7188 8.9842 8.9842 9.6743 9.6743 9.8385 9.8385 11.8854 11.8854 12.3046 12.3046 12.6071 12.6071 12.6635 12.6635 13.0914 13.0914 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 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 0.5132-0.0000 ( 4866 PWs) bands (ev): -50.4255 -50.4255 -50.4254 -50.4254 -26.3160 -26.3160 -26.3010 -26.3010 -23.8817 -23.8817 -23.8613 -23.8613 -23.7973 -23.7973 -23.7967 -23.7967 -2.1286 -2.1286 -2.0316 -2.0316 -1.9876 -1.9876 -1.8856 -1.8856 5.0578 5.0578 5.1918 5.1918 5.2241 5.2241 5.3867 5.3867 6.4226 6.4226 6.7208 6.7208 6.9409 6.9409 7.1569 7.1569 7.4024 7.4024 7.5344 7.5344 8.0974 8.0974 8.5968 8.5968 9.9685 9.9685 10.1745 10.1745 11.9969 11.9969 12.2408 12.2408 12.8305 12.8305 13.0049 13.0049 13.1969 13.1969 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 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 0.0847 ( 4873 PWs) bands (ev): -50.4255 -50.4255 -50.4255 -50.4255 -26.3160 -26.3160 -26.3011 -26.3011 -23.8817 -23.8817 -23.8613 -23.8613 -23.7973 -23.7973 -23.7967 -23.7967 -2.1179 -2.1179 -2.0663 -2.0663 -1.9466 -1.9466 -1.9026 -1.9026 5.0883 5.0883 5.1678 5.1678 5.2357 5.2357 5.3563 5.3563 6.4763 6.4763 6.6242 6.6242 7.0516 7.0516 7.2344 7.2344 7.3075 7.3075 7.4432 7.4432 8.2386 8.2386 8.4816 8.4816 10.0092 10.0092 10.1776 10.1776 12.0547 12.0547 12.1784 12.1784 12.7653 12.7653 12.9003 12.9003 13.3355 13.3355 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 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 ( 4869 PWs) bands (ev): -50.4241 -50.4241 -50.4239 -50.4239 -26.3216 -26.3216 -26.3038 -26.3038 -23.8816 -23.8816 -23.8439 -23.8439 -23.8245 -23.8245 -23.8118 -23.8118 -1.9657 -1.9657 -1.9183 -1.9183 -1.8563 -1.8563 -1.8535 -1.8535 5.0420 5.0420 5.1646 5.1646 5.4969 5.4969 5.8370 5.8370 6.0499 6.0499 6.1174 6.1174 6.8589 6.8589 6.9116 6.9116 7.0404 7.0404 7.5588 7.5588 8.0568 8.0568 8.0828 8.0828 10.2293 10.2293 10.4151 10.4151 11.8170 11.8170 11.8684 11.8684 12.9095 12.9095 12.9131 12.9131 13.3765 13.3765 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0847 ( 4875 PWs) bands (ev): -50.4241 -50.4241 -50.4240 -50.4240 -26.3216 -26.3216 -26.3038 -26.3038 -23.8816 -23.8816 -23.8439 -23.8439 -23.8245 -23.8245 -23.8118 -23.8118 -1.9657 -1.9657 -1.9183 -1.9183 -1.8563 -1.8563 -1.8534 -1.8534 5.0339 5.0339 5.1549 5.1549 5.5424 5.5424 5.7589 5.7589 6.0978 6.0978 6.1754 6.1754 6.8053 6.8053 6.8417 6.8417 7.1436 7.1436 7.4570 7.4570 8.0899 8.0899 8.1154 8.1154 10.2467 10.2467 10.4320 10.4320 11.8283 11.8283 11.8599 11.8599 12.7160 12.7160 12.7573 12.7573 13.6506 13.6506 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 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 11.2530 ev ! total energy = -362.70814311 Ry Harris-Foulkes estimate = -362.70814311 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -177.41382006 Ry hartree contribution = 110.40167339 Ry xc contribution = -65.01106926 Ry ewald contribution = -230.68492717 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file MoSe2.save init_run : 1.12s CPU 1.19s WALL ( 1 calls) electrons : 34.36s CPU 35.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.89s CPU 0.91s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 29.22s CPU 29.76s WALL ( 11 calls) sum_band : 4.58s CPU 4.63s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.48s CPU 0.51s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.07s WALL ( 552 calls) cegterg : 28.13s CPU 28.58s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.69s WALL ( 264 calls) addusdens : 0.36s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 17.58s CPU 17.93s WALL ( 1082 calls) s_psi : 0.89s CPU 0.90s WALL ( 1082 calls) g_psi : 0.02s CPU 0.05s WALL ( 794 calls) cdiaghg : 7.76s CPU 7.25s WALL ( 1034 calls) cegterg:over : 1.00s CPU 1.04s WALL ( 794 calls) cegterg:upda : 0.63s CPU 0.90s WALL ( 794 calls) cegterg:last : 0.18s CPU 0.31s WALL ( 264 calls) cdiaghg:chol : 0.43s CPU 0.42s WALL ( 1034 calls) cdiaghg:inve : 0.28s CPU 0.27s WALL ( 1034 calls) cdiaghg:para : 0.42s CPU 0.44s WALL ( 2068 calls) Called by h_psi: h_psi:vloc : 15.22s CPU 15.63s WALL ( 1082 calls) h_psi:vnl : 2.29s CPU 2.23s WALL ( 1082 calls) add_vuspsi : 1.11s CPU 1.05s WALL ( 1082 calls) General routines calbec : 1.68s CPU 1.54s WALL ( 1346 calls) fft : 0.10s CPU 0.09s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 17.08s CPU 17.52s WALL ( 207384 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 6.00s CPU 6.11s WALL ( 207807 calls) PWSCF : 38.08s CPU 39.79s WALL This run was terminated on: 20:54:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=