Program PWSCF v.5.1.1 starts on 31Jul2015 at 5:42: 7 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 15 4 1544 841 130 Max 23 16 5 1557 870 145 Sum 1099 745 211 74459 41111 6471 bravais-lattice index = 14 lattice parameter (alat) = 7.6402 a.u. unit-cell volume = 972.1973 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.640162 celldm(2)= 1.000000 celldm(3)= 2.517190 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 2.517190 ) 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 0.397268 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( -1.2585951 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2585951 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2585951 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2585951 ) 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. 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 ) ( -1.2585951 ) isym = 10 inv. 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 ) ( -1.2585951 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 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 0.1324228), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1324228), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1324228), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1324228), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1324228), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1324228), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1324228), 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: 74459 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 41111 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 222, 44) NL pseudopotentials 0.21 Mb ( 111, 124) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1557) G-vector shells 0.01 Mb ( 753) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 222, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 35.98749, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 39.2 secs per-process dynamical memory: 32.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 6.6 total cpu time spent up to now is 50.2 secs total energy = -197.52166642 Ry Harris-Foulkes estimate = -197.52829253 Ry estimated scf accuracy < 0.06164393 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 1.1 total cpu time spent up to now is 53.0 secs total energy = -197.52060443 Ry Harris-Foulkes estimate = -197.52290766 Ry estimated scf accuracy < 0.02509473 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.97E-05, avg # of iterations = 1.6 total cpu time spent up to now is 55.5 secs total energy = -197.52171102 Ry Harris-Foulkes estimate = -197.52169150 Ry estimated scf accuracy < 0.00157438 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 8.1 total cpu time spent up to now is 61.2 secs total energy = -197.52227089 Ry Harris-Foulkes estimate = -197.52240277 Ry estimated scf accuracy < 0.00034928 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 63.8 secs total energy = -197.52230368 Ry Harris-Foulkes estimate = -197.52230495 Ry estimated scf accuracy < 0.00007755 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.7 total cpu time spent up to now is 66.6 secs total energy = -197.52229193 Ry Harris-Foulkes estimate = -197.52231404 Ry estimated scf accuracy < 0.00005043 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 2.7 total cpu time spent up to now is 69.5 secs total energy = -197.52230080 Ry Harris-Foulkes estimate = -197.52230074 Ry estimated scf accuracy < 0.00000156 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 4.6 total cpu time spent up to now is 74.1 secs total energy = -197.52230151 Ry Harris-Foulkes estimate = -197.52230184 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.4 total cpu time spent up to now is 77.1 secs total energy = -197.52230169 Ry Harris-Foulkes estimate = -197.52230168 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 3.7 total cpu time spent up to now is 80.9 secs total energy = -197.52230170 Ry Harris-Foulkes estimate = -197.52230170 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 2.2 total cpu time spent up to now is 83.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5147 PWs) bands (ev): -34.3601 -34.3601 -34.3600 -34.3600 -15.6323 -15.6323 -15.6271 -15.6271 -15.2774 -15.2774 -15.2705 -15.2705 -15.2147 -15.2147 -15.2143 -15.2143 -4.5260 -4.5260 -4.2206 -4.2206 0.6194 0.6194 2.1154 2.1154 4.8342 4.8342 5.9972 5.9972 6.1472 6.1472 6.4063 6.4063 6.5886 6.5886 7.2527 7.2527 7.7103 7.7103 8.2873 8.2873 8.3548 8.3548 8.6447 8.6447 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 0.0504 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1324 ( 5112 PWs) bands (ev): -34.3600 -34.3600 -34.3600 -34.3600 -15.6310 -15.6310 -15.6283 -15.6283 -15.2757 -15.2757 -15.2722 -15.2722 -15.2145 -15.2145 -15.2143 -15.2143 -4.4556 -4.4556 -4.3036 -4.3036 0.9150 0.9150 1.6241 1.6241 5.5229 5.5229 6.0828 6.0828 6.2316 6.2316 6.2675 6.2675 6.4438 6.4438 6.7876 6.7876 7.6859 7.6859 7.7421 7.7421 8.6059 8.6059 8.6870 8.6870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5130 PWs) bands (ev): -34.3585 -34.3585 -34.3583 -34.3583 -15.6382 -15.6361 -15.6337 -15.6323 -15.2825 -15.2798 -15.2760 -15.2743 -15.2282 -15.2279 -15.2279 -15.2277 -4.2167 -4.2167 -3.9449 -3.9443 0.7828 0.7832 1.7642 1.7653 4.1547 4.1559 4.6581 4.6869 5.1755 5.2179 5.6218 5.6250 5.8635 5.8639 6.9893 6.9918 8.0415 8.0619 8.4607 8.4958 8.6733 8.6750 8.9850 8.9970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1324 ( 5123 PWs) bands (ev): -34.3584 -34.3584 -34.3584 -34.3584 -15.6371 -15.6351 -15.6348 -15.6332 -15.2809 -15.2784 -15.2776 -15.2756 -15.2281 -15.2280 -15.2278 -15.2277 -4.1535 -4.1534 -4.0181 -4.0177 1.0099 1.0107 1.4974 1.4986 4.1737 4.1761 4.3259 4.3329 5.6639 5.6677 5.7915 5.7919 5.9603 5.9730 6.8041 6.8091 7.9337 7.9348 8.2015 8.2064 8.9167 8.9181 8.9755 8.9830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5130 PWs) bands (ev): -34.3552 -34.3552 -34.3552 -34.3552 -15.6502 -15.6477 -15.6474 -15.6462 -15.2941 -15.2905 -15.2900 -15.2882 -15.2491 -15.2481 -15.2480 -15.2475 -3.3405 -3.3401 -3.1590 -3.1579 0.3311 0.3313 0.4038 0.4046 2.9795 2.9817 4.0910 4.0922 4.9341 4.9347 5.1393 5.1403 5.6315 5.6335 5.8322 5.8354 7.2354 7.2357 7.7222 7.7295 8.4974 8.4987 9.0119 9.0171 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 0.1597 0.1567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1324 ( 5115 PWs) bands (ev): -34.3552 -34.3552 -34.3552 -34.3552 -15.6494 -15.6481 -15.6473 -15.6466 -15.2930 -15.2910 -15.2899 -15.2887 -15.2488 -15.2482 -15.2480 -15.2476 -3.2971 -3.2971 -3.2067 -3.2060 0.3528 0.3534 0.3890 0.3897 3.1919 3.1937 3.7237 3.7240 4.9825 4.9826 5.0845 5.0851 5.6819 5.6826 5.8463 5.8489 7.5347 7.5360 7.8019 7.8043 8.5398 8.5460 8.8559 8.8604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5142 PWs) bands (ev): -34.3536 -34.3536 -34.3536 -34.3536 -15.6559 -15.6559 -15.6548 -15.6548 -15.3003 -15.3003 -15.2989 -15.2989 -15.2550 -15.2550 -15.2539 -15.2539 -2.4386 -2.4386 -2.3984 -2.3984 -0.7774 -0.7774 -0.7543 -0.7543 3.6366 3.6366 3.8596 3.8596 4.6573 4.6573 4.8785 4.8785 5.2459 5.2459 5.3573 5.3573 7.3445 7.3445 7.4053 7.4053 8.1277 8.1277 8.7778 8.7780 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1324 ( 5126 PWs) bands (ev): -34.3536 -34.3536 -34.3536 -34.3536 -15.6556 -15.6556 -15.6550 -15.6550 -15.2999 -15.2999 -15.2992 -15.2992 -15.2547 -15.2547 -15.2541 -15.2541 -2.4286 -2.4286 -2.4085 -2.4085 -0.7722 -0.7722 -0.7607 -0.7607 3.7222 3.7222 3.8400 3.8400 4.7076 4.7076 4.8172 4.8172 5.1677 5.1677 5.2249 5.2249 7.4783 7.4783 7.6134 7.6134 8.3604 8.3604 8.4908 8.4908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5130 PWs) bands (ev): -34.3560 -34.3560 -34.3560 -34.3560 -15.6469 -15.6442 -15.6436 -15.6421 -15.2892 -15.2854 -15.2842 -15.2821 -15.2468 -15.2463 -15.2456 -15.2454 -3.6186 -3.6184 -3.4078 -3.4068 0.6778 0.6794 0.8896 0.8899 3.1665 3.1715 4.2528 4.2855 4.4598 4.4611 4.5572 4.5939 5.6205 5.6362 6.2663 6.2677 8.4588 8.4733 8.5486 8.5497 8.8007 8.8022 9.1010 9.1048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1324 ( 5119 PWs) bands (ev): -34.3560 -34.3560 -34.3560 -34.3560 -15.6460 -15.6444 -15.6436 -15.6426 -15.2879 -15.2855 -15.2845 -15.2829 -15.2466 -15.2464 -15.2456 -15.2455 -3.5687 -3.5687 -3.4636 -3.4630 0.7418 0.7433 0.8473 0.8480 3.3436 3.3465 3.8427 3.8490 4.4834 4.4848 4.5357 4.5452 5.9907 6.0013 6.2494 6.2517 8.4031 8.4078 8.6139 8.6200 8.6673 8.6715 8.8889 8.8905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5110 PWs) bands (ev): -34.3536 -34.3536 -34.3536 -34.3536 -15.6557 -15.6542 -15.6537 -15.6533 -15.2953 -15.2929 -15.2929 -15.2923 -15.2628 -15.2620 -15.2612 -15.2610 -2.5617 -2.5608 -2.4589 -2.4577 -0.5132 -0.5119 -0.4750 -0.4730 3.3288 3.3387 3.5636 3.5733 3.8588 3.8625 4.5359 4.5469 5.2918 5.3003 5.5526 5.5671 8.0001 8.0102 8.2712 8.2850 8.7084 8.7306 9.1230 9.1474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1324 ( 5122 PWs) bands (ev): -34.3536 -34.3536 -34.3536 -34.3536 -15.6554 -15.6546 -15.6537 -15.6534 -15.2947 -15.2935 -15.2928 -15.2925 -15.2625 -15.2621 -15.2612 -15.2611 -2.5365 -2.5360 -2.4852 -2.4845 -0.5036 -0.5027 -0.4844 -0.4831 3.3890 3.3941 3.4970 3.5039 4.0155 4.0216 4.3599 4.3688 5.3306 5.3372 5.4821 5.4924 8.1196 8.1307 8.2187 8.2354 8.7809 8.7925 9.1112 9.1307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5142 PWs) bands (ev): -34.3528 -34.3528 -34.3528 -34.3528 -15.6582 -15.6571 -15.6562 -15.6562 -15.2867 -15.2856 -15.2854 -15.2854 -15.2795 -15.2795 -15.2771 -15.2771 -1.5290 -1.5290 -1.5167 -1.5136 -1.4708 -1.4708 -1.4385 -1.4385 2.8259 2.8306 2.8306 2.8329 4.4802 4.4802 4.7641 4.7641 4.7780 4.7953 5.1198 5.1198 8.0883 8.1274 8.1274 8.1324 8.6438 8.6438 9.7155 9.7155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1324 ( 5127 PWs) bands (ev): -34.3528 -34.3528 -34.3528 -34.3528 -15.6579 -15.6573 -15.6561 -15.6561 -15.2864 -15.2858 -15.2855 -15.2855 -15.2792 -15.2792 -15.2770 -15.2770 -1.5290 -1.5290 -1.5159 -1.5144 -1.4657 -1.4657 -1.4439 -1.4439 2.8139 2.8171 2.8171 2.8174 4.6147 4.6147 4.8258 4.8258 4.8456 4.8550 4.9306 4.9306 7.8442 7.8641 7.8699 7.8699 8.9692 8.9692 9.5152 9.5152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2128 ev ! total energy = -197.52230170 Ry Harris-Foulkes estimate = -197.52230170 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.13541314 Ry hartree contribution = 40.99481924 Ry xc contribution = -50.83944028 Ry ewald contribution = -126.54221525 Ry smearing contrib. (-TS) = -0.00005226 Ry convergence has been achieved in 11 iterations Writing output data file CaGe2.save init_run : 4.44s CPU 16.89s WALL ( 1 calls) electrons : 42.46s CPU 44.72s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 2.85s WALL ( 1 calls) potinit : 0.57s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 34.55s CPU 35.05s WALL ( 12 calls) sum_band : 5.19s CPU 5.34s WALL ( 12 calls) v_of_rho : 0.33s CPU 0.89s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.30s CPU 0.65s WALL ( 12 calls) newd : 2.18s CPU 2.34s WALL ( 12 calls) mix_rho : 0.30s CPU 1.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 350 calls) cegterg : 33.11s CPU 33.36s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.43s WALL ( 168 calls) addusdens : 0.77s CPU 0.77s WALL ( 12 calls) Called by *egterg: h_psi : 18.14s CPU 19.13s WALL ( 779 calls) s_psi : 1.70s CPU 1.76s WALL ( 779 calls) g_psi : 0.04s CPU 0.06s WALL ( 597 calls) cdiaghg : 8.44s CPU 8.46s WALL ( 751 calls) cegterg:over : 2.49s CPU 2.31s WALL ( 597 calls) cegterg:upda : 0.46s CPU 0.64s WALL ( 597 calls) cegterg:last : 0.21s CPU 0.27s WALL ( 175 calls) Called by h_psi: h_psi:vloc : 14.45s CPU 14.75s WALL ( 779 calls) h_psi:vnl : 3.65s CPU 4.32s WALL ( 779 calls) add_vuspsi : 1.16s CPU 1.38s WALL ( 779 calls) General routines calbec : 3.32s CPU 3.64s WALL ( 947 calls) fft : 0.73s CPU 2.26s WALL ( 366 calls) ffts : 0.04s CPU 0.07s WALL ( 96 calls) fftw : 16.14s CPU 16.31s WALL ( 97412 calls) interpolate : 0.25s CPU 0.29s WALL ( 96 calls) Parallel routines fft_scatter : 10.85s CPU 10.79s WALL ( 97874 calls) PWSCF : 0m53.04s CPU 1m27.67s WALL This run was terminated on: 5:43:33 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=