Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 4:45 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 116 34 9 5634 902 135 Max 117 35 10 5635 927 140 Sum 4189 1237 349 202837 32795 4945 bravais-lattice index = 14 lattice parameter (alat) = 9.0102 a.u. unit-cell volume = 731.4847 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 9.010214 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Ge 4.00 72.64000 Ge( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (note: 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 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. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 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_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 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_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 202837 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 32795 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 238, 60) NL pseudopotentials 0.28 Mb ( 119, 152) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5634) G-vector shells 0.01 Mb ( 924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 238, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.28 Mb ( 152, 2, 60) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 49.99397, renormalised to 50.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 33.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.9 secs total energy = -361.09281603 Ry Harris-Foulkes estimate = -361.60521406 Ry estimated scf accuracy < 0.63327434 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 5.4 total cpu time spent up to now is 6.5 secs total energy = -360.91427870 Ry Harris-Foulkes estimate = -362.87442908 Ry estimated scf accuracy < 7.32926452 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 4.1 total cpu time spent up to now is 8.8 secs total energy = -361.51923304 Ry Harris-Foulkes estimate = -361.55115231 Ry estimated scf accuracy < 0.07717718 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 4.9 total cpu time spent up to now is 10.8 secs total energy = -361.53329474 Ry Harris-Foulkes estimate = -361.55854908 Ry estimated scf accuracy < 0.14446939 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.3 secs total energy = -361.54204766 Ry Harris-Foulkes estimate = -361.54314410 Ry estimated scf accuracy < 0.01028327 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 4.6 total cpu time spent up to now is 14.1 secs total energy = -361.54327335 Ry Harris-Foulkes estimate = -361.54376974 Ry estimated scf accuracy < 0.00324285 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 3.1 total cpu time spent up to now is 15.7 secs total energy = -361.54362761 Ry Harris-Foulkes estimate = -361.54387080 Ry estimated scf accuracy < 0.00230592 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 17.0 secs total energy = -361.54365082 Ry Harris-Foulkes estimate = -361.54369198 Ry estimated scf accuracy < 0.00062564 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 1.9 total cpu time spent up to now is 18.3 secs total energy = -361.54362774 Ry Harris-Foulkes estimate = -361.54367112 Ry estimated scf accuracy < 0.00026036 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-07, avg # of iterations = 3.4 total cpu time spent up to now is 19.9 secs total energy = -361.54367056 Ry Harris-Foulkes estimate = -361.54368000 Ry estimated scf accuracy < 0.00003253 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-08, avg # of iterations = 4.2 total cpu time spent up to now is 21.7 secs total energy = -361.54367753 Ry Harris-Foulkes estimate = -361.54368191 Ry estimated scf accuracy < 0.00001773 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-08, avg # of iterations = 2.7 total cpu time spent up to now is 23.2 secs total energy = -361.54368005 Ry Harris-Foulkes estimate = -361.54368046 Ry estimated scf accuracy < 0.00000371 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-09, avg # of iterations = 2.3 total cpu time spent up to now is 24.6 secs total energy = -361.54367995 Ry Harris-Foulkes estimate = -361.54368020 Ry estimated scf accuracy < 0.00000190 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-09, avg # of iterations = 1.6 total cpu time spent up to now is 25.9 secs total energy = -361.54367999 Ry Harris-Foulkes estimate = -361.54368004 Ry estimated scf accuracy < 0.00000037 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-10, avg # of iterations = 3.3 total cpu time spent up to now is 27.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4067 PWs) bands (ev): -50.4995 -50.4995 -50.4984 -50.4984 -24.9599 -24.9599 -24.9518 -24.9518 -24.1392 -24.1392 -24.1392 -24.1392 -24.1299 -24.1299 -24.1299 -24.1299 -1.5393 -1.5393 3.0537 3.0537 3.0537 3.0537 5.9365 5.9365 5.9365 5.9365 5.9561 5.9561 8.5817 8.5817 8.5817 8.5817 8.6574 8.6574 10.3563 10.3563 10.3982 10.3982 10.3982 10.3982 10.9558 10.9558 10.9558 10.9558 11.0088 11.0088 12.9774 12.9774 12.9774 12.9774 13.0327 13.0327 14.2329 14.2329 14.3669 14.3669 14.3669 14.3669 15.2475 15.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 4096 PWs) bands (ev): -50.4994 -50.4994 -50.4986 -50.4986 -24.9593 -24.9593 -24.9528 -24.9528 -24.1387 -24.1387 -24.1383 -24.1383 -24.1313 -24.1313 -24.1307 -24.1307 -1.2740 -1.2740 2.1826 2.1826 3.3118 3.3118 6.1260 6.1260 6.1393 6.1393 6.2977 6.2977 7.2757 7.2757 8.6528 8.6528 9.0429 9.0429 9.0630 9.0630 9.6116 9.6116 10.5847 10.5847 12.3806 12.3806 12.4142 12.4142 12.6854 12.6854 12.6925 12.6925 12.7133 12.7133 13.0831 13.0831 13.1187 13.1187 14.1632 14.1632 14.2324 14.2324 15.1230 15.1230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 4088 PWs) bands (ev): -50.4991 -50.4991 -50.4988 -50.4988 -24.9576 -24.9576 -24.9551 -24.9551 -24.1372 -24.1372 -24.1359 -24.1359 -24.1343 -24.1343 -24.1330 -24.1330 -0.4963 -0.4963 0.7256 0.7256 4.0820 4.0820 5.3336 5.3336 6.6680 6.6680 6.6814 6.6814 7.4767 7.4767 7.7772 7.7772 7.7918 7.7918 8.4314 8.4314 10.9372 10.9372 11.1524 11.1524 11.3879 11.3879 11.9447 11.9447 13.2167 13.2167 13.2570 13.2570 13.5051 13.5051 13.5723 13.5723 14.4967 14.4967 14.5199 14.5199 14.5759 14.5759 15.0545 15.0545 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 0.9992 0.9992 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 0.2000 0.2000 ( 4098 PWs) bands (ev): -50.4993 -50.4993 -50.4987 -50.4987 -24.9589 -24.9589 -24.9536 -24.9536 -24.1393 -24.1393 -24.1367 -24.1367 -24.1333 -24.1333 -24.1306 -24.1306 -1.0109 -1.0109 2.1548 2.1548 2.8145 2.8145 5.7051 5.7051 6.0719 6.0719 6.3121 6.3121 7.8765 7.8765 7.9406 7.9406 8.7246 8.7246 9.9557 9.9557 10.1359 10.1359 10.3194 10.3194 12.1888 12.1888 12.2756 12.2756 12.6274 12.6274 12.9104 12.9104 13.0769 13.0769 13.1825 13.1825 13.3598 13.3598 14.0609 14.0609 14.1552 14.1552 15.0842 15.0842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3927 0.3927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 4111 PWs) bands (ev): -50.4991 -50.4991 -50.4989 -50.4989 -24.9576 -24.9576 -24.9555 -24.9555 -24.1387 -24.1387 -24.1363 -24.1363 -24.1343 -24.1343 -24.1320 -24.1320 -0.2410 -0.2410 0.9554 0.9554 3.3348 3.3348 4.5342 4.5342 6.1868 6.1868 6.8073 6.8073 7.3542 7.3542 7.8513 7.8513 9.1109 9.1109 9.8710 9.8710 10.6475 10.6475 10.8492 10.8492 11.1483 11.1483 11.4495 11.4495 12.7315 12.7315 12.9791 12.9791 13.3911 13.3911 13.7027 13.7027 14.3371 14.3371 14.7940 14.7940 14.8075 14.8075 15.3115 15.3115 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 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 4098 PWs) bands (ev): -50.4990 -50.4990 -50.4989 -50.4989 -24.9573 -24.9573 -24.9565 -24.9565 -24.1396 -24.1396 -24.1387 -24.1387 -24.1326 -24.1326 -24.1318 -24.1318 0.4936 0.4936 1.3447 1.3447 2.2593 2.2593 3.1013 3.1013 6.5225 6.5225 7.1026 7.1026 7.5169 7.5169 7.8935 7.8935 9.6556 9.6556 10.1094 10.1094 10.2243 10.2243 10.6202 10.6202 10.9935 10.9935 11.9004 11.9004 12.7205 12.7205 12.8807 12.8807 13.4804 13.4804 13.6827 13.6827 14.5774 14.5774 15.2130 15.2130 15.3859 15.3860 15.4781 15.4781 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 4091 PWs) bands (ev): -50.4993 -50.4993 -50.4987 -50.4987 -24.9586 -24.9586 -24.9543 -24.9543 -24.1395 -24.1395 -24.1358 -24.1358 -24.1346 -24.1346 -24.1309 -24.1309 -0.7501 -0.7501 2.4015 2.4015 2.4031 2.4031 4.7726 4.7726 6.0336 6.0336 6.0450 6.0450 8.0613 8.0613 8.0830 8.0830 9.5261 9.5261 10.2494 10.2494 10.3067 10.3067 10.5092 10.5092 11.2017 11.2017 12.0026 12.0026 12.9163 12.9163 12.9378 12.9378 13.1839 13.1839 13.2013 13.2013 13.2381 13.2381 14.5357 14.5357 14.5372 14.5372 15.1725 15.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4130 PWs) bands (ev): -50.4991 -50.4991 -50.4989 -50.4989 -24.9576 -24.9576 -24.9559 -24.9559 -24.1390 -24.1390 -24.1371 -24.1371 -24.1340 -24.1340 -24.1321 -24.1321 0.0117 0.0117 1.1855 1.1855 3.1438 3.1438 4.3704 4.3704 4.9684 4.9684 5.6592 5.6592 8.6091 8.6091 9.2854 9.2854 9.4659 9.4659 9.6214 9.6214 10.0408 10.0408 10.4871 10.4871 11.4773 11.4773 11.7306 11.7306 12.9671 12.9671 13.1743 13.1743 13.2390 13.2390 13.3435 13.3435 13.9070 13.9070 14.7603 14.7603 15.0764 15.0764 15.5427 15.5427 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 0.9998 0.9998 0.6819 0.6819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 4098 PWs) bands (ev): -50.4990 -50.4990 -50.4989 -50.4989 -24.9574 -24.9574 -24.9567 -24.9567 -24.1392 -24.1392 -24.1385 -24.1385 -24.1333 -24.1333 -24.1326 -24.1326 0.7387 0.7387 1.5887 1.5887 2.3938 2.3938 3.2580 3.2580 4.8892 4.8892 5.2514 5.2514 8.3668 8.3668 8.7154 8.7154 9.5493 9.5493 10.1133 10.1133 11.0051 11.0051 11.1926 11.1926 11.4893 11.4893 12.0071 12.0071 12.9872 12.9872 13.1775 13.1775 13.3833 13.3833 13.5258 13.5258 14.2827 14.2827 14.7914 14.7914 15.0414 15.0414 15.7811 15.7811 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 0.1031 0.1031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4119 PWs) bands (ev): -50.4990 -50.4990 -50.4989 -50.4989 -24.9575 -24.9575 -24.9572 -24.9572 -24.1382 -24.1382 -24.1379 -24.1379 -24.1346 -24.1346 -24.1343 -24.1343 1.4411 1.4411 2.3198 2.3198 2.3235 2.3235 3.5408 3.5408 3.5492 3.5492 3.7115 3.7115 7.2661 7.2661 7.4414 7.4414 11.5105 11.5105 11.5130 11.5130 11.8215 11.8215 11.8289 11.8289 12.4381 12.4381 12.6078 12.6078 12.6407 12.6407 13.1217 13.1217 13.1708 13.1708 13.5209 13.5209 14.0959 14.0959 14.9352 14.9352 14.9582 14.9582 16.4785 16.4879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 4111 PWs) bands (ev): -50.4991 -50.4991 -50.4989 -50.4989 -24.9576 -24.9576 -24.9555 -24.9555 -24.1387 -24.1387 -24.1363 -24.1363 -24.1343 -24.1343 -24.1320 -24.1320 -0.2410 -0.2410 0.9554 0.9554 3.3348 3.3348 4.5342 4.5342 6.1868 6.1868 6.8073 6.8073 7.3542 7.3542 7.8513 7.8513 9.1109 9.1109 9.8710 9.8710 10.6475 10.6475 10.8492 10.8492 11.1483 11.1483 11.4495 11.4495 12.7315 12.7315 12.9791 12.9791 13.3911 13.3911 13.7027 13.7027 14.3371 14.3371 14.7940 14.7940 14.8075 14.8075 15.3115 15.3115 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 0.0608 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3538 ev ! total energy = -361.54368003 Ry Harris-Foulkes estimate = -361.54368003 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.27563375 Ry hartree contribution = 92.81776378 Ry xc contribution = -81.67940544 Ry ewald contribution = -239.40581845 Ry smearing contrib. (-TS) = -0.00058617 Ry convergence has been achieved in 15 iterations Writing output data file VGe3.save init_run : 0.86s CPU 1.02s WALL ( 1 calls) electrons : 23.33s CPU 25.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.54s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 17.56s CPU 17.89s WALL ( 15 calls) sum_band : 4.03s CPU 4.76s WALL ( 15 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.18s CPU 0.18s WALL ( 16 calls) newd : 1.39s CPU 2.22s WALL ( 16 calls) mix_rho : 0.11s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 341 calls) cegterg : 16.96s CPU 17.21s WALL ( 165 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.46s WALL ( 165 calls) addusdens : 1.05s CPU 1.73s WALL ( 15 calls) Called by *egterg: h_psi : 10.70s CPU 10.90s WALL ( 698 calls) s_psi : 0.59s CPU 0.59s WALL ( 698 calls) g_psi : 0.02s CPU 0.02s WALL ( 522 calls) cdiaghg : 4.52s CPU 4.62s WALL ( 687 calls) cegterg:over : 0.48s CPU 0.50s WALL ( 522 calls) cegterg:upda : 0.49s CPU 0.44s WALL ( 522 calls) cegterg:last : 0.16s CPU 0.15s WALL ( 165 calls) cdiaghg:chol : 0.26s CPU 0.27s WALL ( 687 calls) cdiaghg:inve : 0.19s CPU 0.16s WALL ( 687 calls) cdiaghg:para : 0.25s CPU 0.28s WALL ( 1374 calls) Called by h_psi: h_psi:vloc : 9.17s CPU 9.35s WALL ( 698 calls) h_psi:vnl : 1.49s CPU 1.52s WALL ( 698 calls) add_vuspsi : 0.70s CPU 0.72s WALL ( 698 calls) General routines calbec : 1.08s CPU 1.09s WALL ( 863 calls) fft : 0.54s CPU 0.56s WALL ( 480 calls) ffts : 0.03s CPU 0.02s WALL ( 124 calls) fftw : 9.52s CPU 9.67s WALL ( 123104 calls) interpolate : 0.13s CPU 0.13s WALL ( 124 calls) Parallel routines fft_scatter : 4.02s CPU 4.00s WALL ( 123708 calls) PWSCF : 26.02s CPU 28.60s WALL This run was terminated on: 19: 5:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=