Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:27 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 19 5 1744 781 115 Max 33 20 6 1751 802 122 Sum 2347 1381 379 125847 56905 8475 bravais-lattice index = 14 lattice parameter (alat) = 11.0568 a.u. unit-cell volume = 1606.5819 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 11.056787 celldm(2)= 1.000000 celldm(3)= 1.372415 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.372415 ) 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 0.728643 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2428809), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2428809), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2428809), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2428809), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2428809), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2428809), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2428809), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 125847 G-vectors FFT dimensions: ( 60, 60, 81) Smooth grid: 56905 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 208, 58) NL pseudopotentials 0.32 Mb ( 104, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1749) G-vector shells 0.01 Mb ( 843) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 208, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.36 Mb ( 204, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.92460, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 46.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 11.4 secs total energy = -276.96952245 Ry Harris-Foulkes estimate = -277.54088702 Ry estimated scf accuracy < 0.76826211 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 4.7 total cpu time spent up to now is 14.7 secs total energy = -277.06134596 Ry Harris-Foulkes estimate = -277.63760353 Ry estimated scf accuracy < 1.36760300 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.0 total cpu time spent up to now is 17.3 secs total energy = -277.33402191 Ry Harris-Foulkes estimate = -277.33917243 Ry estimated scf accuracy < 0.01482053 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 6.8 total cpu time spent up to now is 21.2 secs total energy = -277.33824242 Ry Harris-Foulkes estimate = -277.33904152 Ry estimated scf accuracy < 0.00220673 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 5.8 total cpu time spent up to now is 24.5 secs total energy = -277.33847684 Ry Harris-Foulkes estimate = -277.33849482 Ry estimated scf accuracy < 0.00004564 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-08, avg # of iterations = 3.1 total cpu time spent up to now is 27.4 secs total energy = -277.33848993 Ry Harris-Foulkes estimate = -277.33849000 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-10, avg # of iterations = 3.4 total cpu time spent up to now is 30.6 secs total energy = -277.33849016 Ry Harris-Foulkes estimate = -277.33849021 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 3.8 total cpu time spent up to now is 33.4 secs total energy = -277.33849020 Ry Harris-Foulkes estimate = -277.33849021 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 2.1 total cpu time spent up to now is 35.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7111 PWs) bands (ev): -28.6701 -28.6701 -28.6595 -28.6595 -27.7932 -27.7932 -27.7930 -27.7930 -12.3679 -12.3679 -12.3039 -12.3039 -12.1028 -12.1028 -12.0374 -12.0374 -12.0373 -12.0373 -12.0120 -12.0120 -11.4735 -11.4735 -11.4570 -11.4570 -11.2171 -11.2171 -11.1982 -11.1982 -11.1974 -11.1974 -11.1838 -11.1838 -7.5877 -7.5877 -7.5159 -7.5159 1.4470 1.4470 1.6886 1.6886 1.7286 1.7286 1.8984 1.8984 1.9469 1.9469 2.3474 2.3474 3.4233 3.4233 5.6984 5.6984 6.2330 6.2330 6.7645 6.7652 6.7655 6.7704 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 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 0.2429 ( 7147 PWs) bands (ev): -28.6675 -28.6675 -28.6622 -28.6622 -27.7932 -27.7932 -27.7931 -27.7931 -12.3465 -12.3465 -12.3144 -12.3144 -12.0924 -12.0924 -12.0597 -12.0597 -12.0311 -12.0311 -12.0184 -12.0184 -11.4696 -11.4696 -11.4614 -11.4614 -11.2127 -11.2127 -11.2029 -11.2029 -11.1945 -11.1945 -11.1874 -11.1874 -7.5670 -7.5670 -7.5311 -7.5311 1.5460 1.5460 1.7377 1.7377 1.7775 1.7775 1.8327 1.8327 1.8861 1.8861 1.9354 1.9354 4.0618 4.0618 5.0953 5.0953 6.6928 6.6929 6.9210 6.9211 6.9261 6.9262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7129 PWs) bands (ev): -28.6699 -28.6699 -28.6596 -28.6596 -27.7933 -27.7933 -27.7930 -27.7930 -12.3697 -12.3697 -12.3041 -12.3041 -12.1058 -12.1058 -12.0395 -12.0395 -12.0370 -12.0370 -12.0146 -12.0146 -11.4692 -11.4692 -11.4617 -11.4617 -11.2137 -11.2137 -11.2025 -11.2025 -11.1975 -11.1975 -11.1897 -11.1897 -7.5610 -7.5610 -7.5080 -7.5080 1.5382 1.5382 1.5753 1.5753 1.6751 1.6751 1.7382 1.7382 1.9274 1.9274 2.2577 2.2577 4.0580 4.0580 5.9332 5.9332 6.1379 6.1379 6.7145 6.7146 6.7253 6.7254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2429 ( 7120 PWs) bands (ev): -28.6673 -28.6673 -28.6621 -28.6621 -27.7932 -27.7932 -27.7931 -27.7931 -12.3478 -12.3478 -12.3150 -12.3150 -12.0948 -12.0948 -12.0606 -12.0606 -12.0332 -12.0332 -12.0209 -12.0209 -11.4675 -11.4675 -11.4637 -11.4637 -11.2122 -11.2122 -11.2067 -11.2067 -11.1945 -11.1945 -11.1904 -11.1904 -7.5451 -7.5451 -7.5186 -7.5186 1.4473 1.4473 1.5240 1.5240 1.7708 1.7708 1.8427 1.8427 1.8724 1.8724 2.0894 2.0894 4.4871 4.4871 5.3983 5.3983 6.4990 6.4990 6.6518 6.6518 6.9269 6.9270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7132 PWs) bands (ev): -28.6696 -28.6696 -28.6596 -28.6596 -27.7934 -27.7934 -27.7930 -27.7930 -12.3725 -12.3725 -12.3046 -12.3046 -12.1106 -12.1106 -12.0430 -12.0430 -12.0367 -12.0367 -12.0186 -12.0186 -11.4717 -11.4717 -11.4597 -11.4597 -11.2137 -11.2137 -11.2071 -11.2071 -11.2001 -11.2001 -11.1928 -11.1928 -7.5158 -7.5158 -7.4980 -7.4980 1.2645 1.2645 1.6041 1.6041 1.7542 1.7542 1.7861 1.7861 1.9302 1.9302 2.0661 2.0661 4.9608 4.9608 5.7001 5.7001 6.2306 6.2306 6.3929 6.3930 6.8438 6.8438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2429 ( 7109 PWs) bands (ev): -28.6671 -28.6671 -28.6620 -28.6620 -27.7933 -27.7933 -27.7931 -27.7931 -12.3499 -12.3499 -12.3159 -12.3159 -12.0987 -12.0987 -12.0619 -12.0619 -12.0370 -12.0370 -12.0249 -12.0249 -11.4686 -11.4686 -11.4626 -11.4626 -11.2131 -11.2131 -11.2103 -11.2103 -11.1967 -11.1967 -11.1935 -11.1935 -7.5088 -7.5088 -7.4999 -7.4999 1.2623 1.2623 1.3966 1.3966 1.8050 1.8050 1.8851 1.8851 1.9240 1.9240 2.0654 2.0654 5.1749 5.1749 5.6381 5.6381 6.3255 6.3255 6.6521 6.6521 6.8847 6.8847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7099 PWs) bands (ev): -28.6697 -28.6697 -28.6595 -28.6595 -27.7933 -27.7933 -27.7930 -27.7930 -12.3719 -12.3719 -12.3046 -12.3046 -12.1095 -12.1095 -12.0424 -12.0424 -12.0369 -12.0369 -12.0180 -12.0180 -11.4672 -11.4672 -11.4639 -11.4639 -11.2099 -11.2099 -11.2089 -11.2089 -11.1990 -11.1990 -11.1938 -11.1938 -7.5259 -7.5259 -7.4985 -7.4985 1.3845 1.3845 1.5779 1.5779 1.6955 1.6955 1.7316 1.7316 1.9248 1.9248 2.1253 2.1253 4.7982 4.7982 5.8280 5.8280 6.1946 6.1946 6.3095 6.3095 6.7062 6.7062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2429 ( 7106 PWs) bands (ev): -28.6671 -28.6671 -28.6621 -28.6621 -27.7932 -27.7932 -27.7931 -27.7931 -12.3495 -12.3495 -12.3157 -12.3157 -12.0979 -12.0979 -12.0616 -12.0616 -12.0376 -12.0376 -12.0230 -12.0230 -11.4668 -11.4668 -11.4644 -11.4644 -11.2111 -11.2111 -11.2103 -11.2103 -11.1979 -11.1979 -11.1925 -11.1925 -7.5165 -7.5165 -7.5028 -7.5028 1.3661 1.3661 1.4040 1.4040 1.7330 1.7330 1.8474 1.8474 1.9240 1.9240 2.0796 2.0796 5.0693 5.0693 5.7413 5.7413 6.2261 6.2261 6.5038 6.5039 6.9113 6.9117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7140 PWs) bands (ev): -28.6696 -28.6696 -28.6595 -28.6595 -27.7933 -27.7933 -27.7931 -27.7931 -12.3731 -12.3731 -12.3050 -12.3050 -12.1116 -12.1116 -12.0446 -12.0446 -12.0369 -12.0369 -12.0201 -12.0201 -11.4698 -11.4698 -11.4614 -11.4614 -11.2123 -11.2123 -11.2083 -11.2083 -11.2026 -11.2026 -11.1934 -11.1934 -7.5012 -7.5012 -7.4961 -7.4961 1.3129 1.3129 1.5765 1.5765 1.6518 1.6518 1.8726 1.8726 1.9202 1.9202 1.9863 1.9863 5.1479 5.1479 5.8924 5.8924 5.9419 5.9419 6.3206 6.3206 6.9369 6.9369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2429 ( 7124 PWs) bands (ev): -28.6671 -28.6671 -28.6620 -28.6620 -27.7933 -27.7933 -27.7932 -27.7932 -12.3506 -12.3506 -12.3163 -12.3163 -12.0998 -12.0998 -12.0621 -12.0621 -12.0413 -12.0413 -12.0237 -12.0237 -11.4680 -11.4680 -11.4628 -11.4628 -11.2117 -11.2117 -11.2096 -11.2096 -11.2013 -11.2013 -11.1939 -11.1939 -7.4976 -7.4976 -7.4947 -7.4947 1.3298 1.3298 1.4310 1.4310 1.6472 1.6472 1.8128 1.8128 1.9811 1.9811 2.0400 2.0400 5.3821 5.3821 5.7600 5.7600 6.4529 6.4529 6.6255 6.6255 6.8283 6.8283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2429 ( 7120 PWs) bands (ev): -28.6673 -28.6673 -28.6621 -28.6621 -27.7932 -27.7932 -27.7931 -27.7931 -12.3478 -12.3478 -12.3150 -12.3150 -12.0948 -12.0948 -12.0606 -12.0606 -12.0332 -12.0332 -12.0209 -12.0209 -11.4675 -11.4675 -11.4637 -11.4637 -11.2122 -11.2122 -11.2067 -11.2067 -11.1945 -11.1945 -11.1904 -11.1904 -7.5451 -7.5451 -7.5186 -7.5186 1.4473 1.4473 1.5240 1.5240 1.7708 1.7708 1.8427 1.8427 1.8724 1.8724 2.0894 2.0894 4.4871 4.4871 5.3983 5.3983 6.4990 6.4990 6.6518 6.6518 6.9269 6.9269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2429 ( 7109 PWs) bands (ev): -28.6671 -28.6671 -28.6620 -28.6620 -27.7933 -27.7933 -27.7931 -27.7931 -12.3499 -12.3499 -12.3159 -12.3159 -12.0987 -12.0987 -12.0619 -12.0619 -12.0370 -12.0370 -12.0249 -12.0249 -11.4686 -11.4686 -11.4626 -11.4626 -11.2131 -11.2131 -11.2103 -11.2103 -11.1967 -11.1967 -11.1935 -11.1935 -7.5088 -7.5088 -7.4999 -7.4999 1.2623 1.2623 1.3966 1.3966 1.8050 1.8050 1.8851 1.8851 1.9240 1.9240 2.0654 2.0654 5.1749 5.1749 5.6381 5.6381 6.3256 6.3256 6.6521 6.6521 6.8848 6.8849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0637 ev ! total energy = -277.33849020 Ry Harris-Foulkes estimate = -277.33849021 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.00307685 Ry hartree contribution = 68.21663037 Ry xc contribution = -55.08808725 Ry ewald contribution = -174.46395647 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2S.save init_run : 1.28s CPU 1.36s WALL ( 1 calls) electrons : 26.66s CPU 27.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.90s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 22.09s CPU 22.36s WALL ( 9 calls) sum_band : 3.58s CPU 3.63s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 0.93s CPU 0.94s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 228 calls) cegterg : 21.43s CPU 21.66s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.70s WALL ( 108 calls) addusdens : 0.44s CPU 0.45s WALL ( 9 calls) Called by *egterg: h_psi : 12.84s CPU 13.02s WALL ( 559 calls) s_psi : 0.66s CPU 0.65s WALL ( 559 calls) g_psi : 0.01s CPU 0.01s WALL ( 439 calls) cdiaghg : 7.24s CPU 7.22s WALL ( 547 calls) cegterg:over : 0.58s CPU 0.64s WALL ( 439 calls) cegterg:upda : 0.43s CPU 0.39s WALL ( 439 calls) cegterg:last : 0.17s CPU 0.16s WALL ( 108 calls) cdiaghg:chol : 0.34s CPU 0.31s WALL ( 547 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 547 calls) cdiaghg:para : 0.48s CPU 0.48s WALL ( 1094 calls) Called by h_psi: h_psi:vloc : 11.27s CPU 11.48s WALL ( 559 calls) h_psi:vnl : 1.55s CPU 1.53s WALL ( 559 calls) add_vuspsi : 0.85s CPU 0.79s WALL ( 559 calls) General routines calbec : 0.91s CPU 0.96s WALL ( 667 calls) fft : 0.18s CPU 0.19s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 12.85s CPU 13.06s WALL ( 82424 calls) interpolate : 0.08s CPU 0.07s WALL ( 76 calls) Parallel routines fft_scatter : 9.90s CPU 10.12s WALL ( 82794 calls) PWSCF : 31.17s CPU 38.02s WALL This run was terminated on: 5:44: 5 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=