Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:10 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 57 57 16 1979 1979 288 Max 59 59 17 1984 1984 290 Sum 2085 2085 577 71327 71327 10395 bravais-lattice index = 14 lattice parameter (alat) = 9.0329 a.u. unit-cell volume = 737.0216 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.032890 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Ge 4.00 72.64000 Ge( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 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 G_7 0.00 0.00 0.00 -0.87 0.87 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 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: 71327 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 516, 86) NL pseudopotentials 0.76 Mb ( 258, 192) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 1980) G-vector shells 0.00 Mb ( 425) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.71 Mb ( 516, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 71.99153, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 7.3 secs total energy = -728.53736859 Ry Harris-Foulkes estimate = -733.60934973 Ry estimated scf accuracy < 6.17510516 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.6 secs total energy = -723.50145884 Ry Harris-Foulkes estimate = -741.17492679 Ry estimated scf accuracy < 62.95857578 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 3.0 total cpu time spent up to now is 18.5 secs total energy = -732.21958480 Ry Harris-Foulkes estimate = -732.36953162 Ry estimated scf accuracy < 0.46331470 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.9 total cpu time spent up to now is 22.4 secs total energy = -732.28586456 Ry Harris-Foulkes estimate = -732.28684379 Ry estimated scf accuracy < 0.00275617 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.83E-06, avg # of iterations = 6.4 total cpu time spent up to now is 29.1 secs total energy = -732.29107672 Ry Harris-Foulkes estimate = -732.29154037 Ry estimated scf accuracy < 0.00242866 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 1.8 total cpu time spent up to now is 32.5 secs total energy = -732.29089274 Ry Harris-Foulkes estimate = -732.29118640 Ry estimated scf accuracy < 0.00087257 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 3.5 total cpu time spent up to now is 36.9 secs total energy = -732.29110607 Ry Harris-Foulkes estimate = -732.29113313 Ry estimated scf accuracy < 0.00011067 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 2.3 total cpu time spent up to now is 40.7 secs total energy = -732.29111469 Ry Harris-Foulkes estimate = -732.29111625 Ry estimated scf accuracy < 0.00000731 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 4.0 total cpu time spent up to now is 45.6 secs total energy = -732.29111665 Ry Harris-Foulkes estimate = -732.29111666 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 4.2 total cpu time spent up to now is 51.2 secs total energy = -732.29111666 Ry Harris-Foulkes estimate = -732.29111667 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 2.9 total cpu time spent up to now is 55.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -57.2308 -57.2308 -57.2071 -57.2071 -57.2071 -57.2071 -57.2071 -57.2071 -29.3134 -29.3134 -29.3109 -29.3109 -29.3109 -29.3109 -29.2441 -29.2441 -28.3787 -28.3787 -28.3787 -28.3787 -28.3303 -28.3303 -28.3234 -28.3234 -28.3234 -28.3234 -28.2708 -28.2708 -28.2633 -28.2633 -28.2633 -28.2633 1.2445 1.2445 5.6874 5.6874 5.6894 5.6894 5.6894 5.6894 9.5350 9.5350 9.5350 9.5350 9.5599 9.5599 10.8643 10.8643 10.8795 10.8795 10.8795 10.8795 11.7434 11.7434 11.8612 11.8612 11.8612 11.8612 12.3066 12.3066 12.3147 12.3147 12.3147 12.3147 12.7628 12.7628 12.7995 12.7995 12.7995 12.7995 14.4723 14.4723 14.4992 14.4992 14.4992 14.4992 14.5845 14.5845 14.5845 14.5845 15.3091 15.3091 15.3408 15.3408 15.3408 15.3408 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 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 0.2000 ( 8902 PWs) bands (ev): -57.2279 -57.2279 -57.2108 -57.2108 -57.2053 -57.2053 -57.2044 -57.2044 -29.3198 -29.3178 -29.3133 -29.3129 -29.2991 -29.2978 -29.2492 -29.2491 -28.3926 -28.3848 -28.3686 -28.3619 -28.3399 -28.3304 -28.3291 -28.3178 -28.3151 -28.3130 -28.2778 -28.2726 -28.2704 -28.2635 -28.2632 -28.2600 1.5015 1.5015 4.6197 4.6199 5.8411 5.8430 6.3959 6.3968 8.9353 8.9401 9.6805 9.6977 9.9245 9.9273 10.3078 10.3598 10.3830 10.3912 11.5015 11.5064 11.8261 11.8391 11.9319 11.9402 12.2035 12.2104 12.2785 12.2810 12.3328 12.3362 12.3619 12.3663 12.6534 12.6719 12.7258 12.7297 13.0534 13.0816 14.1413 14.1613 14.3233 14.3288 14.5054 14.5172 14.5966 14.6156 14.7031 14.7151 15.1038 15.1229 15.2198 15.2311 15.6942 15.7130 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 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 0.4000 ( 8886 PWs) bands (ev): -57.2224 -57.2224 -57.2156 -57.2156 -57.2042 -57.2042 -57.2037 -57.2037 -29.3207 -29.3190 -29.3174 -29.3162 -29.2813 -29.2804 -29.2631 -29.2627 -28.3965 -28.3919 -28.3572 -28.3505 -28.3490 -28.3294 -28.3240 -28.3147 -28.3129 -28.2970 -28.2892 -28.2824 -28.2737 -28.2666 -28.2633 -28.2598 2.2413 2.2413 3.3570 3.3571 6.2406 6.2456 6.6041 6.6113 8.8195 8.8417 9.3925 9.4059 9.7019 9.7176 9.9551 9.9579 11.1113 11.1276 11.2156 11.2345 11.7332 11.7575 12.0035 12.0261 12.1532 12.1665 12.3133 12.3195 12.3883 12.3913 12.3925 12.3948 12.7036 12.7122 12.9954 13.0261 13.3105 13.3251 13.7413 13.7688 14.2769 14.2874 14.3500 14.3660 14.6544 14.6787 14.6908 14.7064 14.9114 14.9346 14.9607 14.9784 15.9888 16.0045 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 8880 PWs) bands (ev): -57.2248 -57.2248 -57.2116 -57.2116 -57.2057 -57.2057 -57.2022 -57.2022 -29.3208 -29.3189 -29.3114 -29.3109 -29.2956 -29.2944 -29.2538 -29.2537 -28.3918 -28.3885 -28.3607 -28.3572 -28.3389 -28.3361 -28.3323 -28.3220 -28.3067 -28.3057 -28.2840 -28.2806 -28.2742 -28.2632 -28.2596 -28.2558 1.7536 1.7536 4.4859 4.4861 5.4334 5.4352 6.6016 6.6052 8.8923 8.8996 9.2708 9.2962 9.8157 9.8221 10.3891 10.4110 10.7114 10.7508 11.4281 11.4375 11.6710 11.6795 12.1057 12.1231 12.2189 12.2296 12.3012 12.3030 12.4513 12.4581 12.4767 12.4896 12.6085 12.6319 12.8810 12.9012 13.1560 13.1878 14.1204 14.1407 14.1860 14.2060 14.3247 14.3368 14.5320 14.5520 14.7052 14.7219 14.9582 14.9762 15.2526 15.2634 15.6685 15.7018 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 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 0.2000 0.4000 ( 8917 PWs) bands (ev): -57.2222 -57.2222 -57.2162 -57.2162 -57.2068 -57.2068 -57.2056 -57.2056 -29.3195 -29.3179 -29.3147 -29.3137 -29.2828 -29.2822 -29.2667 -29.2666 -28.3924 -28.3894 -28.3558 -28.3498 -28.3461 -28.3352 -28.3256 -28.3198 -28.3134 -28.3016 -28.2938 -28.2850 -28.2759 -28.2674 -28.2560 -28.2539 2.4753 2.4755 3.5363 3.5367 5.6940 5.6944 6.3297 6.3321 8.9580 8.9854 9.1696 9.2008 9.9186 9.9279 10.1174 10.1445 10.9447 10.9689 11.1710 11.1781 11.5815 11.5859 11.7352 11.7379 12.3179 12.3294 12.3723 12.3785 12.4837 12.4943 12.6078 12.6142 12.8796 12.8878 13.0882 13.1174 13.4388 13.4572 13.7833 13.8074 14.0976 14.1078 14.1336 14.1346 14.5261 14.5490 14.6287 14.6569 14.8995 14.9053 15.0807 15.0965 15.9357 15.9621 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 0.9995 0.9970 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 0.4000 0.4000 ( 8944 PWs) bands (ev): -57.2212 -57.2212 -57.2178 -57.2178 -57.2087 -57.2087 -57.2072 -57.2072 -29.3149 -29.3139 -29.3114 -29.3110 -29.2830 -29.2825 -29.2758 -29.2755 -28.3821 -28.3819 -28.3608 -28.3582 -28.3363 -28.3320 -28.3273 -28.3208 -28.3146 -28.3112 -28.3076 -28.3022 -28.2640 -28.2585 -28.2539 -28.2519 3.1195 3.1198 3.7596 3.7597 4.9822 4.9829 5.5061 5.5084 9.3638 9.3783 9.5954 9.5980 9.8404 9.8448 10.1267 10.1411 10.7007 10.7171 10.9111 10.9208 11.3470 11.3542 11.4371 11.4493 12.3407 12.3544 12.4361 12.4404 12.8018 12.8037 12.8830 12.9076 13.2275 13.2337 13.2443 13.2659 13.5290 13.5462 13.7044 13.7228 13.8082 13.8257 13.8683 13.8908 14.3562 14.3709 14.3908 14.4129 15.0797 15.0926 15.2316 15.2390 15.5341 15.5520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9887 0.7932 0.4229 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 ( 8922 PWs) bands (ev): -57.2258 -57.2258 -57.2124 -57.2124 -57.2081 -57.2081 -57.2048 -57.2048 -29.3207 -29.3190 -29.3099 -29.3092 -29.2940 -29.2932 -29.2587 -29.2586 -28.3910 -28.3880 -28.3611 -28.3496 -28.3409 -28.3356 -28.3337 -28.3293 -28.3063 -28.3011 -28.2876 -28.2846 -28.2756 -28.2664 -28.2564 -28.2546 2.0003 2.0003 4.4631 4.4634 5.2484 5.2506 6.4704 6.4720 8.4778 8.4859 9.3739 9.4026 9.6845 9.6967 10.3705 10.4128 10.9926 10.9938 11.3466 11.3846 11.9108 11.9362 11.9575 11.9620 12.1899 12.1905 12.2589 12.2646 12.3076 12.3137 12.6963 12.7094 12.8165 12.8223 12.9294 12.9407 13.2307 13.2512 14.0713 14.0830 14.1755 14.1891 14.2705 14.2804 14.2994 14.3080 14.6607 14.6726 14.9218 14.9345 15.2189 15.2339 15.6677 15.7075 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 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 = 0.2000 0.2000 0.4000 ( 8920 PWs) bands (ev): -57.2215 -57.2215 -57.2156 -57.2156 -57.2078 -57.2078 -57.2061 -57.2061 -29.3175 -29.3162 -29.3120 -29.3112 -29.2845 -29.2839 -29.2704 -29.2701 -28.3888 -28.3862 -28.3551 -28.3475 -28.3453 -28.3384 -28.3296 -28.3231 -28.3164 -28.3059 -28.2866 -28.2823 -28.2784 -28.2702 -28.2542 -28.2527 2.7034 2.7036 3.7102 3.7106 5.4942 5.4963 6.1197 6.1223 8.3073 8.3143 8.8787 8.8925 10.2321 10.2670 10.4670 10.5049 10.7723 10.7983 11.0901 11.1032 11.8038 11.8143 11.9511 11.9703 12.2057 12.2234 12.3011 12.3178 12.4352 12.4402 12.6636 12.6694 12.9226 12.9306 13.1589 13.1705 13.5345 13.5580 13.8113 13.8347 14.0419 14.0498 14.0833 14.1012 14.3918 14.4018 14.5255 14.5422 14.9160 14.9218 15.0627 15.0779 15.8390 15.8674 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 0.9961 0.9784 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 = 0.2000 0.4000 0.4000 ( 8889 PWs) bands (ev): -57.2172 -57.2172 -57.2140 -57.2140 -57.2077 -57.2077 -57.2064 -57.2064 -29.3122 -29.3113 -29.3085 -29.3080 -29.2852 -29.2849 -29.2786 -29.2783 -28.3795 -28.3776 -28.3587 -28.3556 -28.3422 -28.3375 -28.3348 -28.3271 -28.3140 -28.3025 -28.2968 -28.2903 -28.2679 -28.2634 -28.2552 -28.2528 3.3282 3.3284 3.9370 3.9371 5.0221 5.0235 5.5001 5.5019 8.2749 8.2811 8.6843 8.6990 9.8480 9.8701 10.2508 10.2614 10.9782 10.9812 11.3503 11.3691 11.5391 11.5569 11.7708 11.7816 12.2761 12.2894 12.3163 12.3241 12.6129 12.6236 12.7458 12.7611 13.1990 13.2043 13.4884 13.5157 13.5816 13.6145 13.7933 13.8153 13.8750 13.8773 13.9669 13.9964 14.2778 14.2815 14.3704 14.3804 15.0199 15.0275 15.1066 15.1162 15.5824 15.5974 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 0.9989 0.9947 0.7004 0.6634 0.0027 0.0003 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 ( 8898 PWs) bands (ev): -57.2158 -57.2158 -57.2125 -57.2125 -57.2093 -57.2093 -57.2084 -57.2084 -29.3061 -29.3056 -29.3031 -29.3025 -29.2903 -29.2901 -29.2863 -29.2861 -28.3715 -28.3693 -28.3567 -28.3521 -28.3519 -28.3489 -28.3425 -28.3389 -28.3003 -28.2915 -28.2876 -28.2763 -28.2749 -28.2731 -28.2610 -28.2593 3.8842 3.8842 4.2974 4.2979 4.9035 4.9056 5.2372 5.2381 7.8557 7.8616 8.1559 8.1726 8.9816 9.0008 9.2899 9.2972 11.5683 11.5725 11.7715 11.7931 11.9216 11.9287 12.0011 12.0080 12.2122 12.2138 12.2321 12.2460 12.3938 12.4065 12.4439 12.4528 13.5050 13.5072 13.7446 13.7634 13.8406 13.8457 13.9377 13.9571 14.0680 14.0681 14.0809 14.0984 14.1797 14.2051 14.2272 14.2500 14.9810 14.9916 14.9936 14.9986 15.3767 15.3852 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 0.9999 0.9671 0.9528 0.0228 0.0056 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 0.4000 0.2000 ( 8917 PWs) bands (ev): -57.2229 -57.2229 -57.2167 -57.2167 -57.2066 -57.2066 -57.2047 -57.2047 -29.3192 -29.3179 -29.3145 -29.3138 -29.2830 -29.2821 -29.2670 -29.2665 -28.3924 -28.3896 -28.3540 -28.3511 -28.3439 -28.3351 -28.3283 -28.3201 -28.3126 -28.3031 -28.2917 -28.2857 -28.2758 -28.2675 -28.2561 -28.2541 2.4751 2.4752 3.5354 3.5355 5.6998 5.7032 6.3331 6.3389 8.9402 8.9658 9.1615 9.1834 9.9063 9.9137 9.9763 9.9899 10.9720 10.9956 11.3084 11.3139 11.7527 11.7616 11.9456 11.9512 12.1722 12.1796 12.3281 12.3420 12.4957 12.5107 12.6631 12.6708 12.7615 12.7666 13.0258 13.0505 13.4107 13.4292 13.7520 13.7799 14.1365 14.1530 14.1659 14.1845 14.5043 14.5257 14.6137 14.6338 14.8753 14.8860 15.0454 15.0614 15.7458 15.7681 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 0.9999 0.9996 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 13.8866 ev ! total energy = -732.29111666 Ry Harris-Foulkes estimate = -732.29111666 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -352.70393323 Ry hartree contribution = 208.00655874 Ry xc contribution = -106.13323972 Ry ewald contribution = -481.46006975 Ry smearing contrib. (-TS) = -0.00043270 Ry convergence has been achieved in 11 iterations Writing output data file CrGe.save init_run : 4.29s CPU 2.27s WALL ( 1 calls) electrons : 92.19s CPU 52.31s WALL ( 1 calls) Called by init_run: wfcinit : 3.67s CPU 1.93s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 79.04s CPU 45.41s WALL ( 11 calls) sum_band : 10.87s CPU 5.71s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.11s CPU 0.06s WALL ( 12 calls) newd : 2.16s CPU 1.11s WALL ( 12 calls) mix_rho : 0.09s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.15s WALL ( 253 calls) cegterg : 76.06s CPU 43.88s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.11s WALL ( 121 calls) addusdens : 0.13s CPU 0.07s WALL ( 11 calls) Called by *egterg: h_psi : 53.15s CPU 28.97s WALL ( 545 calls) s_psi : 2.69s CPU 1.49s WALL ( 545 calls) g_psi : 0.10s CPU 0.07s WALL ( 413 calls) cdiaghg : 13.13s CPU 8.88s WALL ( 534 calls) cegterg:over : 3.40s CPU 2.12s WALL ( 413 calls) cegterg:upda : 2.89s CPU 1.73s WALL ( 413 calls) cegterg:last : 0.84s CPU 0.68s WALL ( 133 calls) cdiaghg:chol : 0.75s CPU 0.53s WALL ( 534 calls) cdiaghg:inve : 0.58s CPU 0.34s WALL ( 534 calls) cdiaghg:para : 0.84s CPU 0.63s WALL ( 1068 calls) Called by h_psi: h_psi:vloc : 44.82s CPU 24.34s WALL ( 545 calls) h_psi:vnl : 8.18s CPU 4.55s WALL ( 545 calls) add_vuspsi : 4.60s CPU 2.56s WALL ( 545 calls) General routines calbec : 4.94s CPU 2.66s WALL ( 666 calls) fft : 0.25s CPU 0.14s WALL ( 224 calls) fftw : 50.89s CPU 27.38s WALL ( 146440 calls) Parallel routines fft_scatter : 20.32s CPU 11.34s WALL ( 146664 calls) PWSCF : 1m38.72s CPU 0m57.29s WALL This run was terminated on: 15:42: 7 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=