Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:44 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 19 14 4 2225 1374 218 Max 20 15 5 2244 1393 241 Sum 703 511 151 80397 49699 8209 bravais-lattice index = 14 lattice parameter (alat) = 6.2323 a.u. unit-cell volume = 1106.0575 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 265.0000 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)= 6.232316 celldm(2)= 1.000000 celldm(3)= 5.275925 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 5.275925 ) 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 0.189540 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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) Sn 14.00 118.71000 Sn( 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 ) ( -2.6379624 ) 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 ) ( 2.6379624 ) 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 ) ( -2.6379624 ) 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 ) ( -2.6379624 ) 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 ) ( 2.6379624 ) 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 ) ( 2.6379624 ) 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 ) ( 2.6379624 ) 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 ) ( -2.6379624 ) 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 ) ( 2.6379624 ) 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 ) ( 2.6379624 ) 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 ) ( -2.6379624 ) 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 ) ( -2.6379624 ) 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 0.0631801), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0631801), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0631801), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0631801), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0631801), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0631801), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0631801), 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: 80397 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 49699 G-vectors FFT dimensions: ( 27, 27, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 356, 94) NL pseudopotentials 0.74 Mb ( 178, 272) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2234) G-vector shells 0.01 Mb ( 1081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.04 Mb ( 356, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.78 Mb ( 272, 2, 94) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 77.99603, renormalised to 78.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 1.7 total cpu time spent up to now is 15.9 secs total energy = -690.95211964 Ry Harris-Foulkes estimate = -691.43498452 Ry estimated scf accuracy < 0.61931383 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 4.8 total cpu time spent up to now is 21.7 secs total energy = -689.87766940 Ry Harris-Foulkes estimate = -692.39423307 Ry estimated scf accuracy < 12.17077903 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 6.4 total cpu time spent up to now is 28.3 secs total energy = -691.22803875 Ry Harris-Foulkes estimate = -691.39059818 Ry estimated scf accuracy < 0.71906962 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-04, avg # of iterations = 2.4 total cpu time spent up to now is 31.9 secs total energy = -691.28570056 Ry Harris-Foulkes estimate = -691.29845476 Ry estimated scf accuracy < 0.06398512 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 4.4 total cpu time spent up to now is 36.1 secs total energy = -691.28919488 Ry Harris-Foulkes estimate = -691.29105545 Ry estimated scf accuracy < 0.00773383 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-06, avg # of iterations = 4.8 total cpu time spent up to now is 40.9 secs total energy = -691.29038469 Ry Harris-Foulkes estimate = -691.29056854 Ry estimated scf accuracy < 0.00087040 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 2.6 total cpu time spent up to now is 44.5 secs total energy = -691.29051024 Ry Harris-Foulkes estimate = -691.29051901 Ry estimated scf accuracy < 0.00003956 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-08, avg # of iterations = 4.0 total cpu time spent up to now is 48.7 secs total energy = -691.29051333 Ry Harris-Foulkes estimate = -691.29051551 Ry estimated scf accuracy < 0.00000793 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.1 total cpu time spent up to now is 52.2 secs total energy = -691.29051455 Ry Harris-Foulkes estimate = -691.29051469 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 2.9 total cpu time spent up to now is 56.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6133 PWs) bands (ev): -56.7340 -56.7340 -56.7340 -56.7340 -29.5887 -29.5887 -29.5886 -29.5886 -20.9574 -20.9574 -20.9573 -20.9573 -20.7929 -20.7929 -20.7928 -20.7928 -11.0754 -11.0754 -11.0753 -11.0753 -11.0622 -11.0622 -11.0622 -11.0622 -10.0623 -10.0623 -10.0622 -10.0622 -10.0420 -10.0420 -10.0420 -10.0420 -9.9880 -9.9880 -9.9880 -9.9880 -3.7961 -3.7961 -3.7671 -3.7671 -2.4887 -2.4887 -2.3926 -2.3926 1.2942 1.2942 1.7563 1.7563 3.9628 3.9628 5.3374 5.3374 6.7118 6.7118 8.2194 8.2194 8.2241 8.2241 8.3383 8.3383 8.3415 8.3415 9.1020 9.1020 9.2076 9.2076 9.2281 9.2281 9.3500 9.3500 9.3610 9.3610 9.8339 9.8339 11.7735 11.7735 13.5342 13.5342 13.6217 13.6217 13.6913 13.6913 13.7472 13.7472 13.8826 13.8826 13.9041 13.9041 13.9573 13.9573 14.0127 14.0127 14.0977 14.0977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0632 ( 6168 PWs) bands (ev): -56.7340 -56.7340 -56.7340 -56.7340 -29.5887 -29.5887 -29.5887 -29.5887 -20.9574 -20.9574 -20.9574 -20.9574 -20.7929 -20.7929 -20.7929 -20.7929 -11.0753 -11.0753 -11.0753 -11.0753 -11.0622 -11.0622 -11.0622 -11.0622 -10.0623 -10.0623 -10.0622 -10.0622 -10.0420 -10.0420 -10.0420 -10.0420 -9.9880 -9.9880 -9.9880 -9.9880 -3.7891 -3.7891 -3.7746 -3.7746 -2.4650 -2.4650 -2.4170 -2.4170 1.3928 1.3928 1.6196 1.6196 4.2421 4.2421 4.8732 4.8732 7.2884 7.2884 8.2205 8.2205 8.2229 8.2229 8.2518 8.2518 8.3439 8.3439 8.3843 8.3843 9.2194 9.2194 9.2253 9.2253 9.3527 9.3527 9.3582 9.3582 10.5834 10.5834 11.4143 11.4143 13.5756 13.5756 13.6141 13.6141 13.7043 13.7043 13.7321 13.7321 13.8743 13.8743 13.8891 13.8891 13.9825 13.9825 14.0067 14.0067 14.1088 14.1088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6162 PWs) bands (ev): -56.7300 -56.7300 -56.7299 -56.7299 -29.6048 -29.6048 -29.6048 -29.6048 -20.9708 -20.9708 -20.9708 -20.9708 -20.8566 -20.8566 -20.8565 -20.8565 -11.0723 -11.0723 -11.0722 -11.0722 -11.0502 -11.0502 -11.0502 -11.0502 -10.0569 -10.0569 -10.0568 -10.0568 -10.0243 -10.0243 -10.0243 -10.0243 -9.9915 -9.9915 -9.9915 -9.9915 -3.4168 -3.4168 -3.3902 -3.3902 -2.3253 -2.3253 -2.2518 -2.2518 1.7984 1.7984 2.1939 2.1939 4.3985 4.3985 5.7866 5.7866 6.6492 6.6492 7.1958 7.1958 7.2090 7.2090 8.0473 8.0473 8.5108 8.5108 8.5497 8.5497 8.6137 8.6137 8.7475 8.7475 8.7695 8.7695 9.3284 9.3284 10.1828 10.1828 11.1639 11.1639 12.2037 12.2037 13.0652 13.0652 13.6028 13.6028 13.7710 13.7710 13.8126 13.8126 14.0033 14.0033 14.5644 14.5644 14.6666 14.6666 14.7460 14.7460 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 0.0035 0.0035 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 0.0632 ( 6192 PWs) bands (ev): -56.7300 -56.7300 -56.7300 -56.7300 -29.6049 -29.6049 -29.6048 -29.6048 -20.9708 -20.9708 -20.9708 -20.9708 -20.8566 -20.8566 -20.8566 -20.8566 -11.0723 -11.0723 -11.0723 -11.0723 -11.0502 -11.0502 -11.0502 -11.0502 -10.0569 -10.0569 -10.0568 -10.0568 -10.0243 -10.0243 -10.0243 -10.0243 -9.9915 -9.9915 -9.9915 -9.9915 -3.4104 -3.4104 -3.3971 -3.3971 -2.3069 -2.3069 -2.2702 -2.2702 1.8833 1.8833 2.0779 2.0779 4.6593 4.6593 5.2728 5.2728 7.1598 7.1598 7.1973 7.1973 7.2562 7.2562 7.8596 7.8596 8.5244 8.5244 8.5445 8.5445 8.6458 8.6458 8.7429 8.7429 8.7711 8.7711 8.9228 8.9228 10.6370 10.6370 11.0512 11.0512 12.3322 12.3322 12.7336 12.7336 13.6845 13.6845 13.7452 13.7452 13.8896 13.8896 13.9767 13.9767 14.5957 14.5957 14.6464 14.6464 14.7881 14.7881 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 0.9330 0.9330 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 0.3849-0.0000 ( 6232 PWs) bands (ev): -56.7219 -56.7219 -56.7218 -56.7218 -29.6375 -29.6375 -29.6375 -29.6375 -21.0634 -21.0634 -21.0633 -21.0633 -20.9126 -20.9126 -20.9126 -20.9126 -11.0708 -11.0708 -11.0708 -11.0708 -11.0284 -11.0284 -11.0284 -11.0284 -10.0528 -10.0528 -10.0528 -10.0528 -10.0217 -10.0217 -10.0217 -10.0217 -9.9515 -9.9515 -9.9515 -9.9515 -2.5449 -2.5449 -2.5289 -2.5289 -1.9663 -1.9663 -1.9368 -1.9368 3.1866 3.1866 3.4834 3.4834 5.0423 5.0423 5.4954 5.4954 5.7952 5.7952 6.1989 6.1989 6.6554 6.6554 6.8044 6.8044 7.5985 7.5985 7.9550 7.9550 7.9677 7.9677 8.7982 8.7982 8.9936 8.9936 9.0419 9.0419 9.8701 9.8701 10.2935 10.2935 11.0642 11.0642 11.1243 11.1243 12.5209 12.5209 13.5426 13.5426 13.9523 13.9523 14.1029 14.1029 14.2516 14.2516 14.7275 14.7275 14.9607 14.9607 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 0.8434 0.8434 0.0609 0.0609 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 0.3849 0.0632 ( 6229 PWs) bands (ev): -56.7219 -56.7219 -56.7219 -56.7219 -29.6375 -29.6375 -29.6375 -29.6375 -21.0633 -21.0633 -21.0633 -21.0633 -20.9126 -20.9126 -20.9126 -20.9126 -11.0708 -11.0708 -11.0708 -11.0708 -11.0284 -11.0284 -11.0284 -11.0284 -10.0528 -10.0528 -10.0528 -10.0528 -10.0217 -10.0217 -10.0217 -10.0217 -9.9515 -9.9515 -9.9515 -9.9515 -2.5410 -2.5410 -2.5331 -2.5331 -1.9588 -1.9588 -1.9441 -1.9441 3.2490 3.2490 3.3947 3.3947 5.1939 5.1939 5.4239 5.4239 5.8418 5.8418 6.0314 6.0314 6.6684 6.6684 6.7263 6.7263 7.9348 7.9348 7.9604 7.9604 7.9795 7.9795 8.5195 8.5195 9.0012 9.0012 9.0196 9.0196 10.0046 10.0046 10.2048 10.2048 11.0764 11.0764 11.1080 11.1080 12.7448 12.7448 13.2237 13.2237 14.0020 14.0020 14.0666 14.0666 14.4130 14.4130 14.6292 14.6292 15.0720 15.0720 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 0.6866 0.6866 0.1766 0.1766 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 = 0.0000-0.5774 0.0000 ( 6238 PWs) bands (ev): -56.7178 -56.7178 -56.7178 -56.7178 -29.6540 -29.6540 -29.6540 -29.6540 -21.1298 -21.1298 -21.1298 -21.1298 -20.9177 -20.9177 -20.9177 -20.9177 -11.0714 -11.0714 -11.0714 -11.0714 -11.0197 -11.0197 -11.0197 -11.0197 -10.0568 -10.0568 -10.0568 -10.0568 -10.0196 -10.0196 -10.0196 -10.0196 -9.9226 -9.9226 -9.9226 -9.9226 -2.0136 -2.0136 -2.0085 -2.0085 -1.7675 -1.7675 -1.7592 -1.7592 4.2810 4.2810 4.5312 4.5312 4.8392 4.8392 4.9262 4.9262 5.5731 5.5731 5.8697 5.8697 6.0202 6.0202 7.2912 7.2912 7.5964 7.5964 7.6449 7.6449 7.6822 7.6822 7.8610 7.8610 8.2304 8.2304 9.1414 9.1414 9.1504 9.1504 9.4852 9.4852 10.1071 10.1071 10.5346 10.5346 14.2603 14.2603 14.2845 14.2845 14.3179 14.3179 14.5452 14.5452 14.5682 14.5682 14.7415 14.7415 14.7489 14.7489 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 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 = 0.0000-0.5774 0.0632 ( 6242 PWs) bands (ev): -56.7178 -56.7178 -56.7178 -56.7178 -29.6540 -29.6540 -29.6540 -29.6540 -21.1298 -21.1298 -21.1298 -21.1298 -20.9177 -20.9177 -20.9177 -20.9177 -11.0714 -11.0714 -11.0714 -11.0714 -11.0197 -11.0197 -11.0197 -11.0197 -10.0568 -10.0568 -10.0568 -10.0568 -10.0196 -10.0196 -10.0196 -10.0196 -9.9226 -9.9226 -9.9226 -9.9226 -2.0123 -2.0123 -2.0098 -2.0098 -1.7654 -1.7654 -1.7612 -1.7612 4.3324 4.3324 4.4543 4.4543 4.8637 4.8637 4.9053 4.9053 5.6245 5.6245 5.7427 5.7427 6.3012 6.3012 6.8171 6.8171 7.6452 7.6452 7.6519 7.6519 7.8551 7.8551 7.8839 7.8839 8.4988 8.4988 9.0583 9.0583 9.1512 9.1512 9.2037 9.2037 10.2945 10.2945 10.4762 10.4762 14.1523 14.1523 14.1907 14.1907 14.4805 14.4805 14.5613 14.5613 14.6217 14.6217 14.7489 14.7489 14.9423 14.9424 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 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 = 0.1667 0.2887-0.0000 ( 6197 PWs) bands (ev): -56.7239 -56.7239 -56.7238 -56.7238 -29.6312 -29.6312 -29.6273 -29.6273 -21.0238 -21.0238 -21.0181 -21.0181 -20.9234 -20.9234 -20.9148 -20.9148 -11.0683 -11.0683 -11.0683 -11.0683 -11.0343 -11.0343 -11.0343 -11.0343 -10.0508 -10.0508 -10.0508 -10.0508 -10.0179 -10.0179 -10.0179 -10.0179 -9.9719 -9.9719 -9.9719 -9.9719 -2.8010 -2.8010 -2.7467 -2.7467 -2.0594 -2.0594 -2.0181 -2.0181 2.7585 2.7585 3.0674 3.0674 5.0631 5.0631 6.0638 6.0638 6.1370 6.1370 6.5443 6.5443 6.5742 6.5742 7.0732 7.0732 7.2160 7.2160 7.8186 7.8186 8.3418 8.3418 8.5658 8.5658 8.6185 8.6185 9.1860 9.1860 10.4037 10.4037 10.5400 10.5400 11.8019 11.8019 12.7432 12.7432 12.8198 12.8198 13.2584 13.2584 13.4584 13.4584 13.7316 13.7316 13.9564 13.9564 14.3974 14.3974 14.5444 14.5444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0632 ( 6198 PWs) bands (ev): -56.7239 -56.7239 -56.7239 -56.7239 -29.6312 -29.6312 -29.6273 -29.6273 -21.0238 -21.0238 -21.0181 -21.0181 -20.9234 -20.9234 -20.9148 -20.9148 -11.0683 -11.0683 -11.0683 -11.0683 -11.0343 -11.0343 -11.0343 -11.0343 -10.0508 -10.0508 -10.0508 -10.0508 -10.0179 -10.0179 -10.0179 -10.0179 -9.9719 -9.9719 -9.9719 -9.9719 -2.7998 -2.7998 -2.7483 -2.7483 -2.0491 -2.0491 -2.0281 -2.0281 2.8247 2.8247 2.9771 2.9771 5.2869 5.2869 5.8177 5.8177 6.1337 6.1337 6.1454 6.1454 7.0181 7.0181 7.0796 7.0796 7.3797 7.3797 7.7195 7.7195 8.3579 8.3579 8.5936 8.5936 8.6582 8.6582 8.9512 8.9512 10.4195 10.4195 10.5596 10.5596 12.0874 12.0874 12.6394 12.6394 12.8118 12.8118 12.8860 12.8860 13.5911 13.5911 13.7848 13.7848 14.0533 14.0533 14.3732 14.3732 14.5703 14.5703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6208 PWs) bands (ev): -56.7178 -56.7178 -56.7177 -56.7177 -29.6577 -29.6577 -29.6497 -29.6497 -21.1165 -21.1165 -21.0880 -21.0880 -20.9477 -20.9477 -20.9470 -20.9470 -11.0656 -11.0656 -11.0656 -11.0656 -11.0196 -11.0196 -11.0196 -11.0196 -10.0428 -10.0428 -10.0428 -10.0428 -10.0205 -10.0205 -10.0205 -10.0205 -9.9433 -9.9433 -9.9433 -9.9433 -2.0878 -2.0878 -1.9683 -1.9683 -1.7603 -1.7603 -1.7467 -1.7467 4.2546 4.2546 4.6116 4.6116 5.0695 5.0695 5.2475 5.2475 5.7837 5.7837 5.8780 5.8780 5.9367 5.9367 7.0069 7.0069 7.3084 7.3084 7.5755 7.5755 7.7644 7.7644 7.9617 7.9617 8.0496 8.0496 8.6433 8.6433 9.2762 9.2762 10.0503 10.0503 10.6958 10.6958 10.9169 10.9169 12.4822 12.4822 12.6389 12.6389 13.0626 13.0626 14.0685 14.0685 14.2244 14.2244 14.8102 14.8102 14.9417 14.9418 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 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 = 0.1667 0.4811 0.0632 ( 6224 PWs) bands (ev): -56.7178 -56.7178 -56.7178 -56.7178 -29.6577 -29.6577 -29.6498 -29.6498 -21.1165 -21.1165 -21.0880 -21.0880 -20.9477 -20.9477 -20.9470 -20.9470 -11.0656 -11.0656 -11.0656 -11.0656 -11.0196 -11.0196 -11.0196 -11.0196 -10.0428 -10.0428 -10.0428 -10.0428 -10.0205 -10.0205 -10.0205 -10.0205 -9.9433 -9.9433 -9.9433 -9.9433 -2.0878 -2.0878 -1.9685 -1.9685 -1.7585 -1.7585 -1.7485 -1.7485 4.3181 4.3181 4.4876 4.4876 5.1419 5.1419 5.2330 5.2330 5.7877 5.7877 5.8266 5.8266 6.1530 6.1530 6.6014 6.6014 7.4911 7.4911 7.5711 7.5711 7.8491 7.8491 7.9939 7.9939 8.1380 8.1380 8.4659 8.4659 9.4587 9.4587 9.8272 9.8272 10.7278 10.7278 10.9294 10.9294 12.5252 12.5252 12.6100 12.6100 13.2522 13.2522 13.6948 13.6948 14.4854 14.4854 14.7319 14.7320 14.9002 14.9002 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 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 0.5774-0.0000 ( 6219 PWs) bands (ev): -56.7157 -56.7157 -56.7157 -56.7157 -29.6676 -29.6676 -29.6557 -29.6557 -21.1308 -21.1308 -21.0683 -21.0683 -20.9984 -20.9984 -20.9774 -20.9774 -11.0609 -11.0609 -11.0609 -11.0609 -11.0138 -11.0138 -11.0138 -11.0138 -10.0206 -10.0206 -10.0206 -10.0206 -10.0202 -10.0202 -10.0202 -10.0202 -9.9607 -9.9607 -9.9607 -9.9607 -1.8483 -1.8483 -1.6617 -1.6617 -1.6451 -1.6451 -1.6367 -1.6367 5.0060 5.0060 5.4412 5.4412 5.4571 5.4571 5.4858 5.4858 5.6470 5.6470 5.6876 5.6876 6.0624 6.0624 6.2805 6.2805 6.5717 6.5717 7.3107 7.3107 7.3361 7.3361 7.4195 7.4195 8.3973 8.3973 9.4432 9.4432 9.5391 9.5391 9.6537 9.6537 9.7016 9.7016 9.8267 9.8267 11.4011 11.4011 11.7156 11.7156 13.3492 13.3492 13.3652 13.3652 13.7185 13.7185 14.4710 14.4710 14.5296 14.5296 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 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 0.0632 ( 6237 PWs) bands (ev): -56.7157 -56.7157 -56.7157 -56.7157 -29.6676 -29.6676 -29.6558 -29.6558 -21.1308 -21.1308 -21.0683 -21.0683 -20.9984 -20.9984 -20.9774 -20.9774 -11.0609 -11.0609 -11.0609 -11.0609 -11.0138 -11.0138 -11.0138 -11.0138 -10.0206 -10.0206 -10.0206 -10.0206 -10.0202 -10.0202 -10.0202 -10.0202 -9.9607 -9.9607 -9.9607 -9.9607 -1.8483 -1.8483 -1.6618 -1.6618 -1.6449 -1.6449 -1.6369 -1.6369 5.0785 5.0785 5.2989 5.2989 5.4397 5.4397 5.4550 5.4550 5.6514 5.6514 5.6909 5.6909 6.2771 6.2771 6.3769 6.3769 6.5657 6.5657 6.9333 6.9333 7.3526 7.3526 7.4223 7.4223 8.7950 8.7950 9.3656 9.3656 9.4170 9.4170 9.5830 9.5830 9.6827 9.6827 9.8427 9.8427 11.4066 11.4066 11.7234 11.7234 13.3444 13.3444 13.3564 13.3564 14.0102 14.0102 14.4301 14.4301 14.4855 14.4856 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 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 the Fermi energy is 11.0871 ev ! total energy = -691.29051464 Ry Harris-Foulkes estimate = -691.29051464 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -200.82256016 Ry hartree contribution = 141.97838932 Ry xc contribution = -198.49736912 Ry ewald contribution = -433.94860192 Ry smearing contrib. (-TS) = -0.00037275 Ry convergence has been achieved in 10 iterations Writing output data file TaSnS2.save init_run : 1.54s CPU 1.64s WALL ( 1 calls) electrons : 47.08s CPU 51.19s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.23s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.82s CPU 39.26s WALL ( 11 calls) sum_band : 6.73s CPU 6.80s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.52s CPU 1.57s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.15s WALL ( 322 calls) cegterg : 36.66s CPU 37.03s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.41s WALL ( 154 calls) addusdens : 0.99s CPU 1.01s WALL ( 11 calls) Called by *egterg: h_psi : 20.77s CPU 20.98s WALL ( 715 calls) s_psi : 3.30s CPU 3.32s WALL ( 715 calls) g_psi : 0.04s CPU 0.05s WALL ( 547 calls) cdiaghg : 9.42s CPU 9.59s WALL ( 687 calls) cegterg:over : 1.50s CPU 1.46s WALL ( 547 calls) cegterg:upda : 1.15s CPU 1.21s WALL ( 547 calls) cegterg:last : 0.46s CPU 0.45s WALL ( 154 calls) cdiaghg:chol : 0.52s CPU 0.57s WALL ( 687 calls) cdiaghg:inve : 0.39s CPU 0.41s WALL ( 687 calls) cdiaghg:para : 0.80s CPU 0.73s WALL ( 1374 calls) Called by h_psi: h_psi:vloc : 15.79s CPU 15.99s WALL ( 715 calls) h_psi:vnl : 4.88s CPU 4.91s WALL ( 715 calls) add_vuspsi : 2.64s CPU 2.63s WALL ( 715 calls) General routines calbec : 3.11s CPU 3.17s WALL ( 869 calls) fft : 0.13s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 17.68s CPU 17.96s WALL ( 175468 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 5.94s CPU 6.10s WALL ( 175891 calls) PWSCF : 52.62s CPU 59.20s WALL This run was terminated on: 21:11:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=