Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:57 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 25 16 5 2539 1322 207 Max 26 17 6 2564 1355 227 Sum 931 595 187 92001 48161 7847 bravais-lattice index = 14 lattice parameter (alat) = 6.6484 a.u. unit-cell volume = 1010.8262 (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)= 6.648434 celldm(2)= 1.000000 celldm(3)= 3.971804 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 3.971804 ) 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 0.251775 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Mo 14.00 95.94000 Mo( 1.00) Te 6.00 127.60000 Te( 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 ) ( 1.9859019 ) 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 0.0839249), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0839249), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0839249), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0839249), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0839249), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0839249), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0839249), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0839249), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0839249), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0839249), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0839249), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0839249), 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: 92001 G-vectors FFT dimensions: ( 40, 40, 150) Smooth grid: 48161 G-vectors FFT dimensions: ( 30, 30, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 384, 62) NL pseudopotentials 0.60 Mb ( 192, 204) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2552) G-vector shells 0.01 Mb ( 1229) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 384, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 51.99733, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 7.6 secs total energy = -392.67043419 Ry Harris-Foulkes estimate = -393.56352749 Ry estimated scf accuracy < 1.08035209 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 4.2 total cpu time spent up to now is 13.1 secs total energy = -391.75962899 Ry Harris-Foulkes estimate = -395.70813705 Ry estimated scf accuracy < 15.61291961 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 5.2 total cpu time spent up to now is 19.2 secs total energy = -393.41971913 Ry Harris-Foulkes estimate = -393.43339582 Ry estimated scf accuracy < 0.03242509 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-05, avg # of iterations = 3.5 total cpu time spent up to now is 23.9 secs total energy = -393.42741349 Ry Harris-Foulkes estimate = -393.42775927 Ry estimated scf accuracy < 0.00211365 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 2.3 total cpu time spent up to now is 27.5 secs total energy = -393.42756630 Ry Harris-Foulkes estimate = -393.42764380 Ry estimated scf accuracy < 0.00031811 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 3.5 total cpu time spent up to now is 31.6 secs total energy = -393.42763010 Ry Harris-Foulkes estimate = -393.42763193 Ry estimated scf accuracy < 0.00001032 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 3.7 total cpu time spent up to now is 36.1 secs total energy = -393.42763376 Ry Harris-Foulkes estimate = -393.42763388 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 4.2 total cpu time spent up to now is 41.1 secs total energy = -393.42763387 Ry Harris-Foulkes estimate = -393.42763396 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 2.2 total cpu time spent up to now is 44.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6077 PWs) bands (ev): -50.7542 -50.7542 -50.7540 -50.7540 -26.5629 -26.5629 -26.5629 -26.5629 -24.1132 -24.1132 -24.1132 -24.1132 -24.0252 -24.0252 -24.0251 -24.0251 -3.0002 -3.0002 -2.6794 -2.6794 -2.1393 -2.1393 -1.6353 -1.6353 4.1171 4.1171 5.4167 5.4167 6.8568 6.8568 8.1293 8.1293 8.1878 8.1878 8.2260 8.2260 8.2378 8.2378 8.7596 8.7596 8.8603 8.8603 9.0842 9.0842 9.1139 9.1139 9.1462 9.1462 9.6886 9.6886 10.0827 10.0827 12.6155 12.6155 12.7405 12.7405 12.8673 12.8673 13.1565 13.1565 13.2613 13.2613 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 0.0839 ( 6048 PWs) bands (ev): -50.7541 -50.7541 -50.7539 -50.7539 -26.5629 -26.5629 -26.5628 -26.5628 -24.1132 -24.1132 -24.1131 -24.1131 -24.0251 -24.0251 -24.0251 -24.0251 -2.9436 -2.9436 -2.7949 -2.7949 -1.9805 -1.9805 -1.7404 -1.7404 4.3495 4.3495 4.9418 4.9418 7.4391 7.4391 8.0704 8.0704 8.2110 8.2110 8.2289 8.2289 8.2348 8.2348 8.5033 8.5033 8.8531 8.8531 8.8590 8.8590 9.1220 9.1220 9.1382 9.1382 9.8904 9.8904 10.0417 10.0417 12.6315 12.6315 12.6829 12.6829 12.9620 12.9620 13.0944 13.0944 13.2761 13.2761 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 ( 6069 PWs) bands (ev): -50.7529 -50.7529 -50.7529 -50.7529 -26.5669 -26.5669 -26.5669 -26.5669 -24.1146 -24.1146 -24.1146 -24.1146 -24.0354 -24.0354 -24.0354 -24.0354 -2.8260 -2.8260 -2.5078 -2.5078 -2.0103 -2.0103 -1.5226 -1.5226 4.3074 4.3074 5.5947 5.5947 6.7697 6.7697 7.7896 7.7896 7.8292 7.8292 8.2758 8.2758 8.3463 8.3463 8.4075 8.4075 8.6834 8.6834 8.7848 8.7848 9.0229 9.0229 9.0695 9.0695 9.8837 9.8837 9.9163 9.9163 12.3101 12.3101 12.3636 12.3636 12.4210 12.4210 12.5051 12.5051 12.9148 12.9148 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 0.0839 ( 6061 PWs) bands (ev): -50.7529 -50.7529 -50.7528 -50.7528 -26.5669 -26.5669 -26.5669 -26.5669 -24.1146 -24.1146 -24.1145 -24.1145 -24.0354 -24.0354 -24.0354 -24.0354 -2.7704 -2.7704 -2.6237 -2.6237 -1.8542 -1.8542 -1.6229 -1.6229 4.5317 4.5317 5.1100 5.1100 7.3120 7.3120 7.7588 7.7588 7.8498 7.8498 8.1133 8.1133 8.3482 8.3482 8.3702 8.3702 8.6853 8.6853 8.7255 8.7255 9.0145 9.0145 9.0280 9.0280 9.8908 9.8908 9.9061 9.9061 12.3200 12.3200 12.3422 12.3422 12.4590 12.4590 12.4985 12.4986 12.9475 12.9476 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 ( 6063 PWs) bands (ev): -50.7500 -50.7500 -50.7498 -50.7498 -26.5773 -26.5773 -26.5772 -26.5772 -24.1204 -24.1204 -24.1203 -24.1203 -24.0587 -24.0587 -24.0586 -24.0586 -2.3309 -2.3309 -2.0255 -2.0255 -1.6442 -1.6442 -1.2087 -1.2087 4.8017 4.8017 5.9751 5.9751 6.4900 6.4900 6.8100 6.8100 6.9642 6.9642 7.3653 7.3653 8.2008 8.2008 8.3179 8.3179 8.5101 8.5101 8.6744 8.6744 8.7764 8.7764 9.0346 9.0346 9.3056 9.3056 9.4302 9.4302 11.3718 11.3718 11.8367 11.8367 11.9603 11.9603 12.1223 12.1223 12.3549 12.3549 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 0.0839 ( 6067 PWs) bands (ev): -50.7500 -50.7500 -50.7499 -50.7499 -26.5773 -26.5773 -26.5773 -26.5773 -24.1204 -24.1204 -24.1203 -24.1203 -24.0587 -24.0587 -24.0587 -24.0587 -2.2791 -2.2791 -2.1406 -2.1406 -1.4978 -1.4978 -1.2944 -1.2944 4.9932 4.9932 5.4970 5.4970 6.7472 6.7472 6.8308 6.8308 7.0916 7.0916 7.3299 7.3299 8.2303 8.2303 8.2935 8.2935 8.5428 8.5428 8.6438 8.6438 8.7970 8.7970 8.9193 8.9193 9.3216 9.3216 9.3726 9.3726 11.4986 11.4986 11.7060 11.7060 12.0775 12.0775 12.2075 12.2075 12.2946 12.2946 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 ( 6045 PWs) bands (ev): -50.7465 -50.7465 -50.7464 -50.7464 -26.5893 -26.5893 -26.5893 -26.5893 -24.1338 -24.1338 -24.1338 -24.1338 -24.0775 -24.0775 -24.0774 -24.0774 -1.6198 -1.6198 -1.3550 -1.3550 -1.1239 -1.1239 -0.7875 -0.7875 5.0591 5.0591 5.4467 5.4467 5.8055 5.8055 5.9728 5.9728 6.1533 6.1533 6.7412 6.7412 7.7673 7.7673 7.8909 7.8909 8.0597 8.0597 8.6314 8.6314 8.7617 8.7617 8.9722 8.9722 9.1958 9.1958 9.3285 9.3285 11.1670 11.1670 11.5252 11.5252 11.7557 11.7557 11.7769 11.7769 12.2274 12.2274 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 0.0839 ( 6057 PWs) bands (ev): -50.7466 -50.7466 -50.7465 -50.7465 -26.5894 -26.5894 -26.5893 -26.5893 -24.1339 -24.1339 -24.1339 -24.1339 -24.0775 -24.0775 -24.0775 -24.0775 -1.5767 -1.5767 -1.4598 -1.4598 -1.0016 -1.0016 -0.8490 -0.8490 5.1494 5.1494 5.3499 5.3499 5.7775 5.7775 5.8530 5.8530 6.3957 6.3957 6.6521 6.6521 7.8066 7.8066 7.8657 7.8657 8.1532 8.1532 8.4128 8.4128 8.8746 8.8746 8.9493 8.9493 9.2281 9.2281 9.2940 9.2940 11.2961 11.2961 11.5318 11.5318 11.6141 11.6141 11.6958 11.6958 12.5459 12.5459 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 ( 6029 PWs) bands (ev): -50.7442 -50.7442 -50.7441 -50.7441 -26.5973 -26.5973 -26.5973 -26.5973 -24.1476 -24.1476 -24.1475 -24.1475 -24.0845 -24.0845 -24.0844 -24.0844 -0.9782 -0.9782 -0.8059 -0.8059 -0.6626 -0.6626 -0.4770 -0.4770 4.3097 4.3097 4.5890 4.5890 5.1677 5.1677 5.2920 5.2920 6.0721 6.0721 6.8040 6.8040 7.5299 7.5299 7.6408 7.6408 7.9965 7.9965 8.2756 8.2756 8.9035 8.9035 9.0967 9.0967 9.4497 9.4497 9.6812 9.6812 11.3224 11.3224 11.4107 11.4107 11.4430 11.4430 11.8174 11.8174 12.5985 12.5985 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 0.0839 ( 6016 PWs) bands (ev): -50.7441 -50.7441 -50.7440 -50.7440 -26.5973 -26.5973 -26.5973 -26.5973 -24.1476 -24.1476 -24.1475 -24.1475 -24.0845 -24.0845 -24.0844 -24.0844 -0.9492 -0.9492 -0.8724 -0.8724 -0.5928 -0.5928 -0.5093 -0.5093 4.3747 4.3747 4.5156 4.5156 5.1729 5.1729 5.2213 5.2213 6.2993 6.2993 6.6535 6.6535 7.5580 7.5580 7.6128 7.6128 8.0386 8.0386 8.1689 8.1689 8.9788 8.9788 9.0678 9.0678 9.5047 9.5047 9.6208 9.6208 11.3405 11.3405 11.3837 11.3837 11.5367 11.5367 11.7173 11.7173 12.8491 12.8491 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 ( 6063 PWs) bands (ev): -50.7509 -50.7509 -50.7508 -50.7508 -26.5746 -26.5746 -26.5736 -26.5736 -24.1183 -24.1183 -24.1174 -24.1174 -24.0536 -24.0536 -24.0513 -24.0513 -2.4908 -2.4908 -2.1802 -2.1802 -1.7621 -1.7621 -1.3085 -1.3085 4.6543 4.6543 5.8931 5.8931 6.6183 6.6183 7.1946 7.1946 7.2053 7.2053 7.7768 7.7768 8.0670 8.0670 8.2880 8.2880 8.4812 8.4812 8.5616 8.5616 8.9526 8.9526 9.1000 9.1000 9.5203 9.5203 9.7840 9.7840 11.5524 11.5524 11.8405 11.8405 12.0046 12.0046 12.2086 12.2086 12.2684 12.2684 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 0.0839 ( 6070 PWs) bands (ev): -50.7509 -50.7509 -50.7508 -50.7508 -26.5747 -26.5747 -26.5736 -26.5736 -24.1183 -24.1183 -24.1174 -24.1174 -24.0536 -24.0536 -24.0513 -24.0513 -2.4376 -2.4376 -2.2959 -2.2959 -1.6122 -1.6122 -1.3991 -1.3991 4.8592 4.8592 5.3976 5.3976 7.0250 7.0250 7.1678 7.1678 7.3188 7.3188 7.6848 7.6848 8.0377 8.0377 8.2703 8.2703 8.4839 8.4839 8.5627 8.5627 8.9010 8.9010 9.1097 9.1097 9.5439 9.5439 9.6842 9.6842 11.6325 11.6325 11.7834 11.7834 12.0628 12.0628 12.1791 12.1791 12.3097 12.3097 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 ( 6061 PWs) bands (ev): -50.7477 -50.7477 -50.7476 -50.7476 -26.5867 -26.5867 -26.5840 -26.5840 -24.1269 -24.1269 -24.1258 -24.1258 -24.0770 -24.0770 -24.0723 -24.0723 -1.8815 -1.8815 -1.5968 -1.5968 -1.3131 -1.3131 -0.9339 -0.9339 5.1333 5.1333 5.8810 5.8810 6.2718 6.2718 6.3416 6.3416 6.6011 6.6011 6.7877 6.7877 7.3631 7.3631 7.7108 7.7108 8.3502 8.3502 8.5141 8.5141 8.7233 8.7233 9.0881 9.0881 9.2426 9.2426 9.4216 9.4216 10.9320 10.9320 11.5681 11.5681 11.7027 11.7027 11.7728 11.7728 11.9835 11.9835 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 0.0839 ( 6047 PWs) bands (ev): -50.7476 -50.7476 -50.7475 -50.7475 -26.5866 -26.5866 -26.5840 -26.5840 -24.1269 -24.1269 -24.1258 -24.1258 -24.0769 -24.0769 -24.0723 -24.0723 -1.8345 -1.8345 -1.7076 -1.7076 -1.1793 -1.1793 -1.0052 -1.0052 5.2784 5.2784 5.6391 5.6391 6.2156 6.2156 6.2952 6.2952 6.7486 6.7486 6.8566 6.8566 7.4653 7.4653 7.6526 7.6526 8.3548 8.3548 8.5062 8.5062 8.7080 8.7080 8.9955 8.9955 9.2683 9.2683 9.3980 9.3980 11.0820 11.0820 11.3825 11.3825 11.6710 11.6710 11.8176 11.8176 12.1649 12.1649 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 ( 6029 PWs) bands (ev): -50.7448 -50.7448 -50.7446 -50.7446 -26.5973 -26.5973 -26.5933 -26.5933 -24.1401 -24.1401 -24.1392 -24.1392 -24.0900 -24.0900 -24.0855 -24.0855 -1.1732 -1.1732 -0.9578 -0.9578 -0.7985 -0.7985 -0.5469 -0.5469 4.7830 4.7830 5.0339 5.0339 5.4977 5.4977 5.6370 5.6370 6.1126 6.1126 6.8222 6.8222 7.1684 7.1684 7.4570 7.4570 8.1205 8.1205 8.2168 8.2168 8.4581 8.4581 8.6124 8.6124 9.4059 9.4059 9.6166 9.6166 11.0300 11.0300 11.5175 11.5175 11.5971 11.5971 11.8147 11.8147 12.1225 12.1225 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 0.0839 ( 6032 PWs) bands (ev): -50.7447 -50.7447 -50.7447 -50.7447 -26.5973 -26.5973 -26.5933 -26.5933 -24.1401 -24.1401 -24.1392 -24.1392 -24.0900 -24.0900 -24.0855 -24.0855 -1.1386 -1.1386 -1.0439 -1.0439 -0.7032 -0.7032 -0.5909 -0.5909 4.8448 4.8448 4.9750 4.9750 5.4781 5.4781 5.5653 5.5653 6.3157 6.3157 6.6372 6.6372 7.2960 7.2960 7.4469 7.4469 8.1204 8.1204 8.1767 8.1767 8.4779 8.4779 8.5595 8.5595 9.4178 9.4178 9.5999 9.5999 11.1583 11.1583 11.4233 11.4233 11.5831 11.5831 11.6536 11.6536 12.4244 12.4244 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 ( 6004 PWs) bands (ev): -50.7435 -50.7435 -50.7434 -50.7434 -26.6016 -26.6016 -26.5969 -26.5969 -24.1476 -24.1476 -24.1453 -24.1453 -24.0932 -24.0932 -24.0893 -24.0893 -0.7949 -0.7949 -0.6648 -0.6648 -0.5236 -0.5236 -0.3932 -0.3932 4.3240 4.3240 4.5895 4.5895 5.1019 5.1019 5.2105 5.2105 6.1764 6.1764 6.8046 6.8046 7.2500 7.2500 7.3337 7.3337 8.0153 8.0153 8.0866 8.0866 8.4675 8.4675 8.5320 8.5320 9.4770 9.4770 9.7798 9.7798 11.3006 11.3006 11.4418 11.4418 11.5541 11.5541 11.9134 11.9134 12.3541 12.3541 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 0.0839 ( 6009 PWs) bands (ev): -50.7435 -50.7435 -50.7434 -50.7434 -26.6016 -26.6016 -26.5969 -26.5969 -24.1476 -24.1476 -24.1453 -24.1453 -24.0932 -24.0932 -24.0893 -24.0893 -0.7723 -0.7723 -0.7110 -0.7110 -0.4766 -0.4766 -0.4166 -0.4166 4.3850 4.3850 4.5216 4.5216 5.0909 5.0909 5.1849 5.1849 6.3404 6.3404 6.6392 6.6392 7.2852 7.2852 7.3961 7.3961 7.9974 7.9974 8.0713 8.0713 8.4422 8.4422 8.5026 8.5026 9.5258 9.5258 9.7394 9.7394 11.3294 11.3294 11.4018 11.4018 11.6362 11.6362 11.8298 11.8298 12.5484 12.5484 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 ( 6021 PWs) bands (ev): -50.7448 -50.7448 -50.7448 -50.7448 -26.5973 -26.5973 -26.5916 -26.5916 -24.1331 -24.1331 -24.1329 -24.1329 -24.0964 -24.0964 -24.0890 -24.0890 -1.2545 -1.2545 -1.0236 -1.0236 -0.8531 -0.8531 -0.5753 -0.5753 5.1506 5.1506 5.3612 5.3612 5.7699 5.7699 6.0046 6.0046 6.3797 6.3797 6.6409 6.6409 6.7935 6.7935 7.2979 7.2979 7.5453 7.5453 7.6534 7.6534 8.5620 8.5620 8.7626 8.7626 9.3711 9.3711 9.5983 9.5983 10.8276 10.8276 11.5650 11.5650 11.5874 11.5874 11.6432 11.6432 11.8381 11.8381 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 0.0839 ( 6019 PWs) bands (ev): -50.7448 -50.7448 -50.7448 -50.7448 -26.5972 -26.5972 -26.5916 -26.5916 -24.1331 -24.1331 -24.1329 -24.1329 -24.0964 -24.0964 -24.0890 -24.0890 -1.2177 -1.2177 -1.1162 -1.1162 -0.7485 -0.7485 -0.6243 -0.6243 5.2126 5.2126 5.3250 5.3250 5.7585 5.7585 5.9448 5.9448 6.3955 6.3955 6.4744 6.4744 7.0697 7.0697 7.3183 7.3183 7.5499 7.5499 7.6191 7.6191 8.5149 8.5149 8.6965 8.6965 9.3828 9.3828 9.5754 9.5754 10.9876 10.9876 11.3242 11.3242 11.6046 11.6046 11.6618 11.6618 11.9959 11.9959 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 ( 6009 PWs) bands (ev): -50.7432 -50.7432 -50.7430 -50.7430 -26.6042 -26.6042 -26.5965 -26.5965 -24.1394 -24.1394 -24.1355 -24.1355 -24.1075 -24.1075 -24.1012 -24.1012 -0.7160 -0.7160 -0.5896 -0.5896 -0.4567 -0.4567 -0.3236 -0.3236 4.8271 4.8271 5.0204 5.0204 5.1798 5.1798 5.4523 5.4523 6.3437 6.3437 6.5721 6.5721 6.7768 6.7768 6.9767 6.9767 7.0716 7.0716 7.3615 7.3615 8.1824 8.1824 8.4493 8.4493 9.5266 9.5266 9.8186 9.8186 11.1191 11.1191 11.3446 11.3446 11.4834 11.4834 11.8262 11.8262 12.1741 12.1741 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 0.0839 ( 6012 PWs) bands (ev): -50.7432 -50.7432 -50.7430 -50.7430 -26.6042 -26.6042 -26.5966 -26.5966 -24.1394 -24.1394 -24.1355 -24.1355 -24.1075 -24.1075 -24.1012 -24.1012 -0.6957 -0.6957 -0.6334 -0.6334 -0.4091 -0.4091 -0.3478 -0.3478 4.8655 4.8655 4.9891 4.9891 5.1860 5.1860 5.4315 5.4315 6.3388 6.3388 6.4789 6.4789 6.7940 6.7940 6.9250 6.9250 7.2655 7.2655 7.4379 7.4379 8.1581 8.1581 8.3053 8.3053 9.5584 9.5584 9.7754 9.7754 11.1915 11.1915 11.3062 11.3062 11.6441 11.6441 11.8253 11.8253 12.1174 12.1174 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 ( 5994 PWs) bands (ev): -50.7424 -50.7424 -50.7424 -50.7424 -26.6069 -26.6069 -26.5978 -26.5978 -24.1342 -24.1342 -24.1267 -24.1267 -24.1194 -24.1194 -24.1147 -24.1147 -0.4967 -0.4967 -0.4600 -0.4600 -0.2690 -0.2690 -0.2657 -0.2657 5.0271 5.0271 5.1513 5.1513 5.4305 5.4305 5.5150 5.5150 5.7157 5.7157 6.1644 6.1644 6.3488 6.3488 6.8601 6.8601 6.9377 6.9377 6.9999 6.9999 8.1671 8.1671 8.2524 8.2524 9.7058 9.7058 10.0270 10.0270 11.0009 11.0009 11.0228 11.0228 11.2103 11.2103 12.2118 12.2118 12.2898 12.2898 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 0.0839 ( 6003 PWs) bands (ev): -50.7425 -50.7425 -50.7424 -50.7424 -26.6069 -26.6069 -26.5978 -26.5978 -24.1342 -24.1342 -24.1267 -24.1267 -24.1194 -24.1194 -24.1148 -24.1148 -0.4966 -0.4966 -0.4599 -0.4599 -0.2691 -0.2691 -0.2658 -0.2658 5.0435 5.0435 5.1684 5.1684 5.3764 5.3764 5.5199 5.5199 5.8071 5.8071 6.1279 6.1279 6.2367 6.2367 6.5672 6.5672 7.1786 7.1786 7.3221 7.3221 8.0708 8.0708 8.1230 8.1230 9.7277 9.7277 9.9666 9.9666 11.0047 11.0047 11.0398 11.0398 11.4318 11.4318 11.9191 11.9191 12.3367 12.3367 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 10.5497 ev ! total energy = -393.42763392 Ry Harris-Foulkes estimate = -393.42763392 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -188.33859535 Ry hartree contribution = 115.53020412 Ry xc contribution = -105.65400511 Ry ewald contribution = -214.96523758 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Te2Mo.save init_run : 1.43s CPU 1.52s WALL ( 1 calls) electrons : 40.45s CPU 41.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.18s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 33.62s CPU 34.10s WALL ( 9 calls) sum_band : 5.74s CPU 5.78s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 1.06s CPU 1.09s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 456 calls) cegterg : 31.33s CPU 31.70s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.41s WALL ( 216 calls) addusdens : 0.64s CPU 0.65s WALL ( 9 calls) Called by *egterg: h_psi : 19.66s CPU 19.92s WALL ( 983 calls) s_psi : 1.91s CPU 1.78s WALL ( 983 calls) g_psi : 0.05s CPU 0.05s WALL ( 743 calls) cdiaghg : 7.25s CPU 7.41s WALL ( 959 calls) cegterg:over : 1.32s CPU 1.23s WALL ( 743 calls) cegterg:upda : 1.08s CPU 1.11s WALL ( 743 calls) cegterg:last : 0.33s CPU 0.34s WALL ( 216 calls) cdiaghg:chol : 0.45s CPU 0.44s WALL ( 959 calls) cdiaghg:inve : 0.25s CPU 0.28s WALL ( 959 calls) cdiaghg:para : 0.48s CPU 0.48s WALL ( 1918 calls) Called by h_psi: h_psi:vloc : 15.95s CPU 16.10s WALL ( 983 calls) h_psi:vnl : 3.63s CPU 3.75s WALL ( 983 calls) add_vuspsi : 1.99s CPU 2.03s WALL ( 983 calls) General routines calbec : 2.18s CPU 2.29s WALL ( 1199 calls) fft : 0.11s CPU 0.09s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 17.44s CPU 17.58s WALL ( 181508 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 6.05s CPU 6.11s WALL ( 181878 calls) PWSCF : 45.20s CPU 47.04s WALL This run was terminated on: 20:54:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=