Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53: 5 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 44 12 3 7826 1114 179 Max 45 13 4 7853 1157 208 Sum 1615 439 139 282317 40777 6851 bravais-lattice index = 14 lattice parameter (alat) = 6.0471 a.u. unit-cell volume = 1035.3167 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 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)= 6.047123 celldm(2)= 1.000000 celldm(3)= 5.406250 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 5.406250 ) 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 0.184971 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 1.00) Cd 12.00 112.41100 Cd( 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 ) ( -2.7031250 ) 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 ) ( 2.7031250 ) 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 ) ( -2.7031250 ) 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 ) ( -2.7031250 ) 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 ) ( 2.7031250 ) 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 ) ( 2.7031250 ) 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 ) ( 2.7031250 ) 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 ) ( -2.7031250 ) 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 ) ( 2.7031250 ) 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 ) ( 2.7031250 ) 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 ) ( -2.7031250 ) 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 ) ( -2.7031250 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.0616570), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0616570), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0616570), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0616570), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0616570), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0616570), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0616570), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 282317 G-vectors FFT dimensions: ( 50, 50, 270) Smooth grid: 40777 G-vectors FFT dimensions: ( 25, 25, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 310, 88) NL pseudopotentials 0.64 Mb ( 155, 272) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.06 Mb ( 7843) G-vector shells 0.03 Mb ( 3461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 310, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.73 Mb ( 272, 2, 88) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 73.99049, renormalised to 74.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 1.7 total cpu time spent up to now is 13.3 secs total energy = -565.21600914 Ry Harris-Foulkes estimate = -565.73351629 Ry estimated scf accuracy < 0.67738428 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-04, avg # of iterations = 5.5 total cpu time spent up to now is 19.9 secs total energy = -563.32105660 Ry Harris-Foulkes estimate = -567.44691977 Ry estimated scf accuracy < 26.29007057 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-04, avg # of iterations = 5.1 total cpu time spent up to now is 25.9 secs total energy = -565.49155596 Ry Harris-Foulkes estimate = -565.72243084 Ry estimated scf accuracy < 1.44388188 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-04, avg # of iterations = 2.8 total cpu time spent up to now is 30.0 secs total energy = -565.59687584 Ry Harris-Foulkes estimate = -565.61546543 Ry estimated scf accuracy < 0.06557714 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-05, avg # of iterations = 5.6 total cpu time spent up to now is 35.0 secs total energy = -565.60575833 Ry Harris-Foulkes estimate = -565.60776276 Ry estimated scf accuracy < 0.00496592 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-06, avg # of iterations = 5.3 total cpu time spent up to now is 40.3 secs total energy = -565.60692712 Ry Harris-Foulkes estimate = -565.60693998 Ry estimated scf accuracy < 0.00008918 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 4.9 total cpu time spent up to now is 46.0 secs total energy = -565.60696526 Ry Harris-Foulkes estimate = -565.60697966 Ry estimated scf accuracy < 0.00006032 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-08, avg # of iterations = 1.6 total cpu time spent up to now is 49.6 secs total energy = -565.60696990 Ry Harris-Foulkes estimate = -565.60697059 Ry estimated scf accuracy < 0.00000376 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 4.3 total cpu time spent up to now is 55.0 secs total energy = -565.60697121 Ry Harris-Foulkes estimate = -565.60697131 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 3.4 total cpu time spent up to now is 59.4 secs total energy = -565.60697124 Ry Harris-Foulkes estimate = -565.60697125 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-11, avg # of iterations = 3.1 total cpu time spent up to now is 63.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5109 PWs) bands (ev): -57.3216 -57.3216 -57.3216 -57.3216 -30.0628 -30.0628 -30.0627 -30.0627 -21.4074 -21.4074 -21.4073 -21.4073 -21.0198 -21.0198 -21.0197 -21.0197 -2.9183 -2.9183 -2.7000 -2.7000 -2.6443 -2.6443 -2.3826 -2.3826 1.7372 1.7372 1.7445 1.7445 1.7622 1.7622 1.7622 1.7622 2.3781 2.3781 2.3785 2.3785 2.5756 2.5756 2.5865 2.5865 2.8074 2.8074 2.8076 2.8076 3.5646 3.5646 4.5901 4.5901 4.7359 4.7359 6.8699 6.8699 7.5441 7.5441 9.0112 9.0112 10.7520 10.7520 10.7907 10.7907 10.9851 10.9851 11.0456 11.0456 11.3971 11.3971 11.4259 11.4259 11.5020 11.5020 11.6053 11.6053 11.6979 11.6979 11.8379 11.8379 12.5433 12.5433 12.6486 12.6486 12.7640 12.7640 12.8536 12.8536 13.6494 13.6494 13.7765 13.7765 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0426 0.0426 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0617 ( 5085 PWs) bands (ev): -57.3215 -57.3215 -57.3215 -57.3215 -30.0627 -30.0627 -30.0626 -30.0626 -21.4073 -21.4073 -21.4072 -21.4072 -21.0197 -21.0197 -21.0196 -21.0196 -2.8877 -2.8877 -2.8018 -2.8018 -2.5318 -2.5318 -2.4242 -2.4242 1.7393 1.7393 1.7427 1.7427 1.7623 1.7623 1.7623 1.7623 2.3783 2.3783 2.3785 2.3785 2.5790 2.5790 2.5843 2.5843 2.8077 2.8077 2.8077 2.8077 3.6946 3.6946 4.0710 4.0710 5.4108 5.4108 6.2404 6.2404 8.1284 8.1284 8.7610 8.7610 10.7611 10.7611 10.7804 10.7804 10.9984 10.9984 11.0284 11.0284 11.4106 11.4106 11.4248 11.4248 11.5273 11.5273 11.5788 11.5788 11.7108 11.7108 11.7761 11.7761 12.5706 12.5706 12.6231 12.6231 12.7863 12.7863 12.8310 12.8310 13.6958 13.6958 13.7544 13.7544 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0163 0.0163 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5133 PWs) bands (ev): -57.3162 -57.3162 -57.3162 -57.3162 -30.0814 -30.0814 -30.0813 -30.0813 -21.4234 -21.4234 -21.4233 -21.4233 -21.0916 -21.0916 -21.0915 -21.0915 -2.5426 -2.5426 -2.3655 -2.3655 -2.3193 -2.3193 -2.1159 -2.1159 1.7427 1.7427 1.7472 1.7472 1.8841 1.8841 1.8900 1.8900 2.4287 2.4287 2.4341 2.4341 2.5727 2.5727 2.5848 2.5848 2.7351 2.7351 2.7454 2.7454 4.0530 4.0530 4.8590 4.8590 5.4449 5.4449 7.1354 7.1354 8.0565 8.0565 9.3827 9.3827 9.4511 9.4511 9.5657 9.5657 9.7738 9.7738 9.9782 9.9782 10.8588 10.8588 10.9303 10.9303 11.0223 11.0223 11.0481 11.0481 11.1789 11.1789 11.4684 11.4684 11.7256 11.7256 12.7374 12.7374 12.9073 12.9073 12.9335 12.9335 13.3834 13.3834 13.9575 13.9578 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0617 ( 5147 PWs) bands (ev): -57.3163 -57.3163 -57.3162 -57.3162 -30.0814 -30.0814 -30.0814 -30.0814 -21.4235 -21.4235 -21.4234 -21.4234 -21.0916 -21.0916 -21.0916 -21.0916 -2.5175 -2.5175 -2.4472 -2.4472 -2.2311 -2.2311 -2.1477 -2.1477 1.7437 1.7437 1.7460 1.7460 1.8854 1.8854 1.8884 1.8884 2.4300 2.4300 2.4327 2.4327 2.5754 2.5754 2.5814 2.5814 2.7372 2.7372 2.7422 2.7422 4.1801 4.1801 4.5252 4.5252 5.9106 5.9106 6.6347 6.6347 8.5358 8.5358 9.1467 9.1467 9.4517 9.4517 9.5071 9.5071 9.8448 9.8448 9.9377 9.9377 10.8743 10.8743 10.9125 10.9125 11.0172 11.0172 11.0406 11.0406 11.2108 11.2108 11.3105 11.3105 12.0584 12.0584 12.5130 12.5130 12.8766 12.8766 12.9022 12.9022 13.6205 13.6205 13.8877 13.8877 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9627 0.9627 0.0000 0.0000 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 ( 5131 PWs) bands (ev): -57.3055 -57.3055 -57.3055 -57.3055 -30.1187 -30.1187 -30.1187 -30.1187 -21.4734 -21.4734 -21.4733 -21.4733 -21.2115 -21.2115 -21.2115 -21.2115 -1.6357 -1.6357 -1.5702 -1.5702 -1.5273 -1.5273 -1.4547 -1.4547 1.6478 1.6478 1.6538 1.6538 1.9859 1.9859 1.9989 1.9989 2.5137 2.5137 2.5194 2.5194 2.6497 2.6497 2.6635 2.6635 2.8168 2.8168 2.8213 2.8213 5.4252 5.4252 5.6636 5.6636 6.4714 6.4714 6.8946 6.8946 7.1378 7.1378 7.3876 7.3876 7.6073 7.6073 7.7880 7.7880 9.2842 9.2842 9.7001 9.7001 10.1015 10.1015 10.3069 10.3069 10.5670 10.5670 10.8482 10.8482 11.0186 11.0186 11.0634 11.0634 12.0403 12.0403 12.9672 12.9672 13.4347 13.4347 13.5763 13.5763 13.7875 13.7875 13.9526 13.9526 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.0617 ( 5103 PWs) bands (ev): -57.3055 -57.3055 -57.3054 -57.3054 -30.1186 -30.1186 -30.1186 -30.1186 -21.4732 -21.4732 -21.4732 -21.4732 -21.2114 -21.2114 -21.2114 -21.2114 -1.6252 -1.6252 -1.5967 -1.5967 -1.4990 -1.4990 -1.4670 -1.4670 1.6494 1.6494 1.6524 1.6524 1.9893 1.9893 1.9958 1.9958 2.5153 2.5153 2.5181 2.5181 2.6531 2.6531 2.6600 2.6600 2.8179 2.8179 2.8201 2.8201 5.4739 5.4739 5.5897 5.5897 6.5887 6.5887 6.7981 6.7981 7.1743 7.1743 7.2790 7.2790 7.6969 7.6969 7.7700 7.7700 9.3860 9.3860 9.5935 9.5935 10.1363 10.1363 10.2302 10.2302 10.6605 10.6605 10.7919 10.7919 11.0269 11.0269 11.0488 11.0488 12.2038 12.2038 12.6057 12.6057 13.5857 13.5857 13.6740 13.6740 13.8674 13.8674 13.9235 13.9235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5098 PWs) bands (ev): -57.3001 -57.3001 -57.3000 -57.3000 -30.1376 -30.1376 -30.1374 -30.1374 -21.5116 -21.5116 -21.5115 -21.5115 -21.2554 -21.2554 -21.2553 -21.2553 -1.1684 -1.1684 -1.1497 -1.1497 -0.9165 -0.9165 -0.8947 -0.8947 1.5991 1.5991 1.6005 1.6005 1.9724 1.9724 1.9890 1.9890 2.4952 2.4952 2.5037 2.5037 2.7171 2.7171 2.7374 2.7374 2.9495 2.9495 2.9533 2.9533 5.5915 5.5915 5.6504 5.6504 5.8065 5.8065 6.1446 6.1446 6.6844 6.6844 7.1519 7.1519 7.7782 7.7782 7.8669 7.8669 9.3743 9.3743 9.4436 9.4436 9.7814 9.7814 10.0102 10.0102 10.3156 10.3156 10.6845 10.6845 11.2021 11.2021 11.3758 11.3758 11.8831 11.8831 12.4125 12.4125 13.2640 13.2640 13.2882 13.2882 13.6689 13.6689 13.9117 13.9117 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1753 0.1753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0617 ( 5116 PWs) bands (ev): -57.3001 -57.3001 -57.3001 -57.3001 -30.1376 -30.1376 -30.1375 -30.1375 -21.5117 -21.5117 -21.5116 -21.5116 -21.2554 -21.2554 -21.2553 -21.2553 -1.1640 -1.1640 -1.1547 -1.1547 -0.9107 -0.9107 -0.8998 -0.8998 1.5995 1.5995 1.6002 1.6002 1.9764 1.9764 1.9848 1.9848 2.4973 2.4973 2.5016 2.5016 2.7219 2.7219 2.7321 2.7321 2.9503 2.9503 2.9523 2.9523 5.6001 5.6001 5.6259 5.6259 5.8851 5.8851 6.0437 6.0437 6.8082 6.8082 7.0316 7.0316 7.8176 7.8176 7.8665 7.8665 9.3893 9.3893 9.4256 9.4256 9.8177 9.8177 9.9208 9.9208 10.4372 10.4372 10.6101 10.6101 11.2737 11.2737 11.5575 11.5575 11.6423 11.6423 12.0899 12.0899 13.5149 13.5149 13.7019 13.7019 13.8377 13.8377 13.9581 13.9581 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5101 PWs) bands (ev): -57.3081 -57.3081 -57.3081 -57.3081 -30.1094 -30.1094 -30.1089 -30.1089 -21.4525 -21.4525 -21.4517 -21.4517 -21.1927 -21.1927 -21.1899 -21.1899 -1.8796 -1.8796 -1.7787 -1.7787 -1.7649 -1.7649 -1.6588 -1.6588 1.7570 1.7570 1.7638 1.7638 1.9475 1.9475 1.9582 1.9582 2.4283 2.4283 2.4413 2.4413 2.6390 2.6390 2.6439 2.6439 2.7601 2.7601 2.7645 2.7645 5.0342 5.0342 5.4563 5.4563 6.5259 6.5259 7.4672 7.4672 7.6385 7.6385 7.8118 7.8118 8.2837 8.2837 8.2949 8.2949 9.4811 9.4811 9.7368 9.7368 9.8382 9.8382 9.8749 9.8749 10.0432 10.0432 10.5247 10.5247 10.7113 10.7113 11.1205 11.1205 11.3859 11.3859 13.0750 13.0750 13.2866 13.2866 13.4100 13.4100 13.5803 13.5803 13.9248 13.9248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0921 0.0921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0617 ( 5111 PWs) bands (ev): -57.3081 -57.3081 -57.3081 -57.3081 -30.1094 -30.1094 -30.1089 -30.1089 -21.4525 -21.4525 -21.4517 -21.4517 -21.1928 -21.1928 -21.1899 -21.1899 -1.8656 -1.8656 -1.8265 -1.8265 -1.7157 -1.7157 -1.6742 -1.6742 1.7578 1.7578 1.7629 1.7629 1.9494 1.9494 1.9562 1.9562 2.4309 2.4309 2.4384 2.4384 2.6389 2.6389 2.6439 2.6439 2.7610 2.7610 2.7632 2.7632 5.1158 5.1158 5.3181 5.3181 6.7469 6.7469 7.1709 7.1709 7.7494 7.7494 7.8013 7.8013 8.2855 8.2855 8.2939 8.2939 9.6024 9.6024 9.7160 9.7160 9.8408 9.8408 9.8673 9.8673 10.1392 10.1392 10.4805 10.4805 10.6180 10.6180 10.7717 10.7717 11.9357 11.9357 12.6318 12.6318 13.2304 13.2304 13.4329 13.4329 13.8685 13.8686 13.9348 13.9348 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5088 PWs) bands (ev): -57.3000 -57.3000 -57.3000 -57.3000 -30.1377 -30.1377 -30.1366 -30.1366 -21.4868 -21.4868 -21.4858 -21.4858 -21.2852 -21.2852 -21.2804 -21.2804 -1.1271 -1.1271 -1.1181 -1.1181 -0.9968 -0.9968 -0.9873 -0.9873 1.7487 1.7487 1.7505 1.7505 1.9889 1.9889 1.9947 1.9947 2.4813 2.4813 2.4854 2.4854 2.6457 2.6457 2.6492 2.6492 2.8337 2.8337 2.8378 2.8378 6.1043 6.1043 6.1997 6.1997 6.2575 6.2575 6.5605 6.5605 6.7807 6.7807 7.2668 7.2668 7.8029 7.8029 7.8896 7.8896 8.7830 8.7830 8.8109 8.8109 9.0035 9.0035 9.0823 9.0823 9.8849 9.8849 10.2456 10.2456 11.3746 11.3746 11.5267 11.5267 12.0441 12.0441 12.4167 12.4167 12.8631 12.8631 13.0256 13.0256 13.7539 13.7539 14.0406 14.0406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1889 0.1889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0617 ( 5083 PWs) bands (ev): -57.3000 -57.3000 -57.3000 -57.3000 -30.1377 -30.1377 -30.1366 -30.1366 -21.4868 -21.4868 -21.4858 -21.4858 -21.2852 -21.2852 -21.2804 -21.2804 -1.1260 -1.1260 -1.1193 -1.1193 -0.9958 -0.9958 -0.9883 -0.9883 1.7489 1.7489 1.7504 1.7504 1.9904 1.9904 1.9933 1.9933 2.4824 2.4824 2.4844 2.4844 2.6465 2.6465 2.6484 2.6484 2.8345 2.8345 2.8370 2.8370 6.1229 6.1229 6.1661 6.1661 6.3156 6.3156 6.4423 6.4423 6.9406 6.9406 7.1613 7.1613 7.8285 7.8285 7.8777 7.8777 8.7949 8.7949 8.8242 8.8242 9.0125 9.0125 9.0616 9.0616 9.9523 9.9523 10.1289 10.1289 11.4487 11.4487 11.5165 11.5165 12.0853 12.0853 12.3224 12.3224 13.0203 13.0203 13.1815 13.1815 13.4501 13.4501 13.6347 13.6347 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 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 ( 5070 PWs) bands (ev): -57.2973 -57.2973 -57.2973 -57.2973 -30.1470 -30.1470 -30.1453 -30.1453 -21.4680 -21.4680 -21.4651 -21.4651 -21.3500 -21.3500 -21.3414 -21.3414 -0.8163 -0.8163 -0.8102 -0.8102 -0.7759 -0.7759 -0.7623 -0.7623 1.9230 1.9230 1.9261 1.9261 1.9778 1.9778 1.9826 1.9826 2.5688 2.5688 2.5736 2.5736 2.5762 2.5762 2.5765 2.5765 2.6773 2.6773 2.6821 2.6821 6.6950 6.6950 6.8136 6.8136 6.8166 6.8166 6.8498 6.8498 6.9497 6.9497 7.1367 7.1367 7.2937 7.2937 7.3272 7.3272 7.8151 7.8151 7.9230 7.9230 8.1168 8.1168 8.1329 8.1329 10.7111 10.7111 10.8692 10.8692 11.0443 11.0443 11.7802 11.7802 12.0467 12.0467 12.1548 12.1548 13.1272 13.1272 13.3214 13.3214 13.3385 13.3385 13.6192 13.6194 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0617 ( 5079 PWs) bands (ev): -57.2973 -57.2973 -57.2973 -57.2973 -30.1470 -30.1470 -30.1454 -30.1454 -21.4681 -21.4681 -21.4651 -21.4651 -21.3501 -21.3501 -21.3414 -21.3414 -0.8163 -0.8163 -0.8102 -0.8102 -0.7759 -0.7759 -0.7624 -0.7624 1.9230 1.9230 1.9261 1.9261 1.9762 1.9762 1.9842 1.9842 2.5677 2.5677 2.5731 2.5731 2.5771 2.5771 2.5773 2.5773 2.6762 2.6762 2.6831 2.6831 6.7139 6.7139 6.7676 6.7676 6.8187 6.8187 6.8444 6.8444 7.0105 7.0105 7.1026 7.1026 7.2779 7.2779 7.3392 7.3392 7.8734 7.8734 7.9225 7.9225 8.0691 8.0691 8.1233 8.1233 10.7269 10.7269 10.7903 10.7903 11.2354 11.2354 11.5993 11.5993 12.1547 12.1547 12.2919 12.2919 12.7576 12.7576 12.7621 12.7621 13.9102 13.9103 13.9575 13.9581 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3548 ev ! total energy = -565.60697124 Ry Harris-Foulkes estimate = -565.60697124 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.32688373 Ry hartree contribution = 91.57784330 Ry xc contribution = -147.30485155 Ry ewald contribution = -413.55286196 Ry smearing contrib. (-TS) = -0.00021730 Ry convergence has been achieved in 11 iterations Writing output data file TaCdS2.save init_run : 2.44s CPU 2.82s WALL ( 1 calls) electrons : 52.05s CPU 57.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.26s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 39.53s CPU 40.47s WALL ( 12 calls) sum_band : 8.86s CPU 11.16s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.16s WALL ( 12 calls) newd : 3.59s CPU 6.03s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 350 calls) cegterg : 37.45s CPU 37.86s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.54s WALL ( 168 calls) addusdens : 2.82s CPU 5.07s WALL ( 12 calls) Called by *egterg: h_psi : 19.95s CPU 20.24s WALL ( 827 calls) s_psi : 3.38s CPU 3.41s WALL ( 827 calls) g_psi : 0.04s CPU 0.05s WALL ( 645 calls) cdiaghg : 11.04s CPU 11.07s WALL ( 799 calls) cegterg:over : 1.49s CPU 1.53s WALL ( 645 calls) cegterg:upda : 1.30s CPU 1.26s WALL ( 645 calls) cegterg:last : 0.36s CPU 0.41s WALL ( 168 calls) cdiaghg:chol : 0.64s CPU 0.66s WALL ( 799 calls) cdiaghg:inve : 0.54s CPU 0.46s WALL ( 799 calls) cdiaghg:para : 0.86s CPU 0.85s WALL ( 1598 calls) Called by h_psi: h_psi:vloc : 14.75s CPU 15.05s WALL ( 827 calls) h_psi:vnl : 5.14s CPU 5.13s WALL ( 827 calls) add_vuspsi : 2.86s CPU 2.82s WALL ( 827 calls) General routines calbec : 3.10s CPU 3.14s WALL ( 995 calls) fft : 0.40s CPU 0.43s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 14.98s CPU 15.36s WALL ( 191148 calls) interpolate : 0.11s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 6.09s CPU 6.27s WALL ( 191610 calls) PWSCF : 0m58.38s CPU 1m 8.42s WALL This run was terminated on: 16:54:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=