Program PWSCF v.5.1.1 starts on 20Oct2015 at 13:27: 9 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 28 20 5 2192 1352 201 Max 29 21 6 2203 1377 218 Sum 1357 979 283 105309 65541 10079 bravais-lattice index = 14 lattice parameter (alat) = 8.4622 a.u. unit-cell volume = 1375.8257 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 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)= 8.462193 celldm(2)= 1.000000 celldm(3)= 2.621706 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 2.621706 ) 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 0.381431 ) PseudoPot. # 1 for Br read from file: /home/autes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 PseudoPot. # 3 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 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 0.1271437), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1271437), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1271437), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1271437), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1271437), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1271437), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1271437), 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: 105309 G-vectors FFT dimensions: ( 45, 45, 120) Smooth grid: 65541 G-vectors FFT dimensions: ( 40, 40, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 378, 58) NL pseudopotentials 0.47 Mb ( 189, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2194) G-vector shells 0.01 Mb ( 1048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 378, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.98484, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 64.8 secs per-process dynamical memory: 45.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.9 total cpu time spent up to now is 79.1 secs total energy = -296.17485219 Ry Harris-Foulkes estimate = -296.84949015 Ry estimated scf accuracy < 1.47656462 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 8.4 total cpu time spent up to now is 90.7 secs total energy = -295.20147206 Ry Harris-Foulkes estimate = -297.60240906 Ry estimated scf accuracy < 22.14877800 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-03, avg # of iterations = 6.4 total cpu time spent up to now is 98.6 secs total energy = -296.70440093 Ry Harris-Foulkes estimate = -296.72653159 Ry estimated scf accuracy < 0.20171383 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 9.4 total cpu time spent up to now is 108.6 secs total energy = -296.71441131 Ry Harris-Foulkes estimate = -296.74916572 Ry estimated scf accuracy < 0.58018748 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 1.1 total cpu time spent up to now is 113.4 secs total energy = -296.63538980 Ry Harris-Foulkes estimate = -296.71821160 Ry estimated scf accuracy < 0.37083019 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 8.0 total cpu time spent up to now is 121.9 secs total energy = -296.76176021 Ry Harris-Foulkes estimate = -296.76396445 Ry estimated scf accuracy < 1.27140901 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 1.1 total cpu time spent up to now is 126.7 secs total energy = -296.77978117 Ry Harris-Foulkes estimate = -296.76264101 Ry estimated scf accuracy < 1.26486645 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 131.4 secs total energy = -296.67270281 Ry Harris-Foulkes estimate = -296.78064567 Ry estimated scf accuracy < 1.43791459 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 1.1 total cpu time spent up to now is 136.2 secs total energy = -296.67142389 Ry Harris-Foulkes estimate = -296.70308830 Ry estimated scf accuracy < 0.14439651 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 3.9 total cpu time spent up to now is 142.1 secs total energy = -296.70320522 Ry Harris-Foulkes estimate = -296.71864957 Ry estimated scf accuracy < 0.41042467 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.1 total cpu time spent up to now is 146.9 secs total energy = -296.70573565 Ry Harris-Foulkes estimate = -296.70617583 Ry estimated scf accuracy < 0.19421912 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.5 total cpu time spent up to now is 152.1 secs total energy = -296.69832178 Ry Harris-Foulkes estimate = -296.70653802 Ry estimated scf accuracy < 0.21981244 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 156.9 secs total energy = -296.69377243 Ry Harris-Foulkes estimate = -296.69978879 Ry estimated scf accuracy < 0.12487154 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 161.7 secs total energy = -296.69730272 Ry Harris-Foulkes estimate = -296.69701252 Ry estimated scf accuracy < 0.00263594 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.49E-06, avg # of iterations = 12.7 total cpu time spent up to now is 175.4 secs total energy = -296.68654203 Ry Harris-Foulkes estimate = -296.69963502 Ry estimated scf accuracy < 0.09084486 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 10.4 total cpu time spent up to now is 189.3 secs total energy = -296.69869623 Ry Harris-Foulkes estimate = -296.70298216 Ry estimated scf accuracy < 0.17684309 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 1.9 total cpu time spent up to now is 194.4 secs total energy = -296.69984066 Ry Harris-Foulkes estimate = -296.69949637 Ry estimated scf accuracy < 0.06743929 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 201.1 secs total energy = -296.69961874 Ry Harris-Foulkes estimate = -296.69991732 Ry estimated scf accuracy < 0.08992529 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 1.1 total cpu time spent up to now is 205.9 secs total energy = -296.69723681 Ry Harris-Foulkes estimate = -296.69969134 Ry estimated scf accuracy < 0.08645989 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 6.1 total cpu time spent up to now is 213.1 secs total energy = -296.69741051 Ry Harris-Foulkes estimate = -296.69792262 Ry estimated scf accuracy < 0.02357864 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 1.4 total cpu time spent up to now is 218.1 secs total energy = -296.69663777 Ry Harris-Foulkes estimate = -296.69746918 Ry estimated scf accuracy < 0.01514142 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 3.1 total cpu time spent up to now is 223.6 secs total energy = -296.69695995 Ry Harris-Foulkes estimate = -296.69696422 Ry estimated scf accuracy < 0.00018321 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.82E-07, avg # of iterations = 8.1 total cpu time spent up to now is 234.6 secs total energy = -296.69699863 Ry Harris-Foulkes estimate = -296.69699529 Ry estimated scf accuracy < 0.00001498 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 4.9 total cpu time spent up to now is 242.2 secs total energy = -296.69696631 Ry Harris-Foulkes estimate = -296.69701873 Ry estimated scf accuracy < 0.00082251 Ry iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 3.4 total cpu time spent up to now is 248.1 secs total energy = -296.69699668 Ry Harris-Foulkes estimate = -296.69700134 Ry estimated scf accuracy < 0.00007557 Ry iteration # 26 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 1.0 total cpu time spent up to now is 252.9 secs total energy = -296.69699941 Ry Harris-Foulkes estimate = -296.69699943 Ry estimated scf accuracy < 0.00000151 Ry iteration # 27 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 4.9 total cpu time spent up to now is 259.4 secs total energy = -296.69699959 Ry Harris-Foulkes estimate = -296.69699963 Ry estimated scf accuracy < 0.00000043 Ry iteration # 28 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 3.1 total cpu time spent up to now is 265.2 secs total energy = -296.69699960 Ry Harris-Foulkes estimate = -296.69699963 Ry estimated scf accuracy < 0.00000078 Ry iteration # 29 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-10, avg # of iterations = 1.9 total cpu time spent up to now is 270.3 secs total energy = -296.69699960 Ry Harris-Foulkes estimate = -296.69699962 Ry estimated scf accuracy < 0.00000025 Ry iteration # 30 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 1.1 total cpu time spent up to now is 275.1 secs total energy = -296.69699961 Ry Harris-Foulkes estimate = -296.69699962 Ry estimated scf accuracy < 0.00000003 Ry iteration # 31 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.40E-11, avg # of iterations = 5.2 total cpu time spent up to now is 284.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8329 PWs) bands (ev): -37.8512 -37.8512 -36.0599 -36.0599 -36.0452 -36.0452 -19.0759 -19.0759 -18.7132 -18.7132 -18.6693 -18.6693 -17.3410 -17.3410 -17.2811 -17.2811 -16.9821 -16.9821 -16.9047 -16.9047 -16.8990 -16.8990 -16.8810 -16.8810 -11.3844 -11.3844 -11.2971 -11.2971 -1.2900 -1.2900 -0.2430 -0.2430 0.3512 0.3512 0.7824 0.7824 0.8004 0.8004 0.9752 0.9752 1.0745 1.0745 4.1957 4.1957 4.7452 4.7452 5.8961 5.8961 5.9119 5.9119 6.0357 6.0357 6.6040 6.6040 6.9523 6.9523 6.9582 6.9583 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 0.0000 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 0.1271 ( 8246 PWs) bands (ev): -37.8512 -37.8512 -36.0599 -36.0599 -36.0452 -36.0452 -19.0758 -19.0758 -18.7131 -18.7131 -18.6693 -18.6693 -17.3408 -17.3408 -17.2811 -17.2811 -16.9819 -16.9819 -16.9048 -16.9048 -16.8989 -16.8989 -16.8809 -16.8809 -11.3839 -11.3839 -11.2976 -11.2976 -1.2526 -1.2526 -0.3989 -0.3989 0.4539 0.4539 0.7762 0.7762 0.8794 0.8794 0.9768 0.9768 1.0728 1.0728 3.8067 3.8067 5.2425 5.2425 5.9106 5.9106 5.9281 5.9283 6.1271 6.1271 6.3677 6.3677 6.9033 6.9033 6.9039 6.9058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 8233 PWs) bands (ev): -37.8509 -37.8509 -36.0596 -36.0596 -36.0449 -36.0449 -19.0774 -19.0774 -18.7139 -18.7139 -18.6734 -18.6734 -17.3415 -17.3415 -17.2836 -17.2836 -16.9836 -16.9836 -16.9066 -16.9066 -16.9027 -16.9027 -16.8852 -16.8852 -11.3573 -11.3573 -11.2801 -11.2801 -1.1257 -1.1257 -0.2194 -0.2194 0.2682 0.2682 0.5619 0.5619 0.6554 0.6554 0.8592 0.8592 0.9188 0.9188 4.3720 4.3720 4.9368 4.9368 5.5409 5.5409 5.8163 5.8163 6.1066 6.1066 6.7929 6.7929 6.7963 6.7963 7.0789 7.0790 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 0.9513 0.9513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1271 ( 8254 PWs) bands (ev): -37.8509 -37.8509 -36.0596 -36.0596 -36.0449 -36.0449 -19.0775 -19.0774 -18.7140 -18.7140 -18.6734 -18.6734 -17.3415 -17.3415 -17.2837 -17.2837 -16.9835 -16.9835 -16.9067 -16.9067 -16.9027 -16.9027 -16.8852 -16.8852 -11.3569 -11.3569 -11.2805 -11.2805 -1.0965 -1.0961 -0.3229 -0.3205 0.2834 0.2878 0.5705 0.5725 0.7059 0.7105 0.8831 0.8839 0.9171 0.9180 4.1683 4.1687 5.1528 5.1546 5.5278 5.5301 5.8205 5.8205 6.1489 6.1497 6.5738 6.5754 6.9654 6.9678 7.0590 7.0595 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 0.9809 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 8204 PWs) bands (ev): -37.8503 -37.8503 -36.0589 -36.0589 -36.0442 -36.0442 -19.0808 -19.0808 -18.7159 -18.7159 -18.6810 -18.6810 -17.3429 -17.3429 -17.2890 -17.2890 -16.9868 -16.9868 -16.9162 -16.9162 -16.9040 -16.9040 -16.8933 -16.8933 -11.3026 -11.3026 -11.2457 -11.2457 -0.7552 -0.7552 -0.2656 -0.2656 -0.0784 -0.0784 0.1666 0.1666 0.5601 0.5601 0.7376 0.7376 0.8135 0.8135 4.1660 4.1660 4.7326 4.7326 5.5575 5.5575 5.6474 5.6474 6.4051 6.4051 6.8701 6.8701 6.9979 6.9979 7.4731 7.4733 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 0.8527 0.8527 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1271 ( 8212 PWs) bands (ev): -37.8503 -37.8503 -36.0589 -36.0589 -36.0442 -36.0442 -19.0808 -19.0808 -18.7159 -18.7159 -18.6810 -18.6810 -17.3429 -17.3429 -17.2890 -17.2890 -16.9868 -16.9868 -16.9163 -16.9163 -16.9040 -16.9040 -16.8933 -16.8933 -11.3024 -11.3024 -11.2459 -11.2459 -0.7395 -0.7393 -0.2674 -0.2622 -0.1304 -0.1204 0.1732 0.1785 0.5722 0.5723 0.7373 0.7377 0.8268 0.8268 4.1946 4.1951 4.6917 4.6918 5.5582 5.5590 5.6476 5.6476 6.4692 6.4728 6.6921 6.6983 7.0679 7.0725 7.3270 7.3302 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 0.8456 0.8379 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8162 PWs) bands (ev): -37.8499 -37.8499 -36.0585 -36.0585 -36.0439 -36.0439 -19.0826 -19.0826 -18.7171 -18.7171 -18.6844 -18.6844 -17.3437 -17.3437 -17.2917 -17.2917 -16.9885 -16.9885 -16.9214 -16.9214 -16.9041 -16.9041 -16.8972 -16.8972 -11.2750 -11.2750 -11.2282 -11.2282 -0.5976 -0.5976 -0.3073 -0.3073 -0.2557 -0.2557 0.0719 0.0719 0.5368 0.5368 0.6686 0.6686 0.8144 0.8144 3.7064 3.7064 4.9477 4.9477 5.5486 5.5486 5.5691 5.5691 6.4434 6.4434 6.7968 6.7968 7.2918 7.2921 7.5749 7.6004 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 0.9173 0.9173 0.7118 0.7118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1271 ( 8174 PWs) bands (ev): -37.8500 -37.8500 -36.0585 -36.0585 -36.0439 -36.0439 -19.0826 -19.0826 -18.7172 -18.7172 -18.6844 -18.6844 -17.3437 -17.3437 -17.2917 -17.2917 -16.9884 -16.9884 -16.9214 -16.9214 -16.9041 -16.9041 -16.8972 -16.8972 -11.2749 -11.2749 -11.2283 -11.2283 -0.5607 -0.5519 -0.4198 -0.4029 -0.2045 -0.2005 0.0833 0.0922 0.5315 0.5357 0.6684 0.6691 0.8080 0.8085 3.7301 3.7306 4.9002 4.9004 5.5564 5.5575 5.5693 5.5695 6.5489 6.5531 6.8290 6.8336 7.2336 7.2368 7.3671 7.3726 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 0.8621 0.8526 0.7079 0.7048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 8227 PWs) bands (ev): -37.8504 -37.8504 -36.0591 -36.0591 -36.0444 -36.0444 -19.0804 -19.0795 -18.7155 -18.7149 -18.6802 -18.6786 -17.3426 -17.3425 -17.2876 -17.2875 -16.9860 -16.9859 -16.9130 -16.9129 -16.9046 -16.9046 -16.8916 -16.8913 -11.3166 -11.3162 -11.2544 -11.2543 -0.8539 -0.8516 -0.2235 -0.2086 0.0338 0.0435 0.2819 0.2840 0.5367 0.5566 0.7126 0.7132 0.7740 0.7896 4.5066 4.5097 4.6404 4.6407 5.4332 5.4362 5.6168 5.6270 6.4939 6.5120 6.8215 6.8251 7.0003 7.0084 7.3395 7.3413 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 0.0688 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1271 ( 8210 PWs) bands (ev): -37.8504 -37.8504 -36.0591 -36.0591 -36.0444 -36.0444 -19.0803 -19.0795 -18.7155 -18.7149 -18.6802 -18.6786 -17.3425 -17.3424 -17.2877 -17.2875 -16.9859 -16.9858 -16.9130 -16.9129 -16.9047 -16.9046 -16.8915 -16.8913 -11.3164 -11.3160 -11.2547 -11.2545 -0.8361 -0.8334 -0.2382 -0.2272 -0.0201 -0.0021 0.2920 0.3024 0.5470 0.5772 0.7103 0.7234 0.8031 0.8082 4.5329 4.5351 4.5957 4.5963 5.4340 5.4382 5.6178 5.6256 6.4748 6.4950 6.8297 6.8388 6.9792 6.9864 7.2964 7.3035 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 0.0645 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 8198 PWs) bands (ev): -37.8500 -37.8500 -36.0585 -36.0585 -36.0439 -36.0439 -19.0834 -19.0817 -18.7170 -18.7158 -18.6868 -18.6837 -17.3438 -17.3436 -17.2917 -17.2914 -16.9883 -16.9880 -16.9200 -16.9197 -16.9058 -16.9058 -16.8980 -16.8975 -11.2755 -11.2747 -11.2284 -11.2281 -0.5569 -0.5463 -0.2844 -0.2491 -0.1837 -0.1644 0.1199 0.1266 0.3666 0.4281 0.5168 0.5331 0.7567 0.7647 3.9498 3.9510 4.9482 4.9490 5.0382 5.0425 5.7637 5.7786 6.7444 6.7771 7.0893 7.0984 7.1478 7.1494 7.4532 7.4619 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 = 0.1667 0.4811 0.1271 ( 8205 PWs) bands (ev): -37.8500 -37.8500 -36.0585 -36.0585 -36.0439 -36.0439 -19.0834 -19.0817 -18.7170 -18.7158 -18.6869 -18.6837 -17.3438 -17.3436 -17.2917 -17.2915 -16.9883 -16.9879 -16.9200 -16.9197 -16.9059 -16.9059 -16.8980 -16.8975 -11.2754 -11.2746 -11.2285 -11.2282 -0.5330 -0.5269 -0.3301 -0.2897 -0.1681 -0.1551 0.1297 0.1362 0.3691 0.4254 0.5165 0.5307 0.7556 0.7635 3.9699 3.9717 4.9225 4.9244 5.0493 5.0533 5.7524 5.7687 6.8680 6.8991 7.0791 7.0866 7.1108 7.1155 7.2957 7.2971 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 = 0.3333 0.5774-0.0000 ( 8184 PWs) bands (ev): -37.8498 -37.8498 -36.0584 -36.0584 -36.0437 -36.0437 -19.0846 -19.0820 -18.7170 -18.7151 -18.6905 -18.6857 -17.3442 -17.3439 -17.2930 -17.2926 -16.9887 -16.9882 -16.9210 -16.9204 -16.9078 -16.9076 -16.9007 -16.8998 -11.2620 -11.2608 -11.2197 -11.2193 -0.3839 -0.3773 -0.2841 -0.1826 -0.1476 -0.0869 -0.0023 0.2029 0.2066 0.2254 0.2257 0.2929 0.7431 0.7564 4.2247 4.2268 4.3154 4.3209 5.0646 5.0673 5.9944 6.0169 6.9547 6.9852 7.2975 7.3048 7.3546 7.3694 7.4107 7.5471 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 = 0.3333 0.5774 0.1271 ( 8238 PWs) bands (ev): -37.8498 -37.8498 -36.0584 -36.0584 -36.0437 -36.0437 -19.0847 -19.0821 -18.7170 -18.7152 -18.6905 -18.6857 -17.3442 -17.3439 -17.2931 -17.2927 -16.9887 -16.9883 -16.9210 -16.9205 -16.9079 -16.9078 -16.9008 -16.8999 -11.2620 -11.2608 -11.2197 -11.2193 -0.3846 -0.3767 -0.2770 -0.1660 -0.1507 -0.1067 0.0066 0.1905 0.2108 0.2229 0.2414 0.2821 0.7375 0.7497 4.2382 4.2407 4.3279 4.3317 5.0629 5.0665 6.0005 6.0261 6.9670 6.9968 7.1987 7.1995 7.2846 7.2900 7.3867 7.3943 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 5.5814 ev ! total energy = -296.69699962 Ry Harris-Foulkes estimate = -296.69699963 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.67444822 Ry hartree contribution = 69.95575697 Ry xc contribution = -59.65852178 Ry ewald contribution = -185.31935559 Ry smearing contrib. (-TS) = -0.00043100 Ry convergence has been achieved in 31 iterations Writing output data file Ca3SiBr2.save init_run : 7.51s CPU 27.39s WALL ( 1 calls) electrons : 215.78s CPU 222.07s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 5.08s WALL ( 1 calls) potinit : 0.47s CPU 2.61s WALL ( 1 calls) Called by electrons: c_bands : 174.50s CPU 175.35s WALL ( 31 calls) sum_band : 28.67s CPU 29.55s WALL ( 31 calls) v_of_rho : 0.52s CPU 1.75s WALL ( 32 calls) v_h : 0.05s CPU 0.05s WALL ( 32 calls) v_xc : 0.48s CPU 1.27s WALL ( 32 calls) newd : 11.56s CPU 12.06s WALL ( 32 calls) mix_rho : 0.56s CPU 1.81s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.58s WALL ( 882 calls) cegterg : 166.61s CPU 167.27s WALL ( 434 calls) Called by sum_band: sum_band:bec : 2.01s CPU 2.15s WALL ( 434 calls) addusdens : 4.72s CPU 4.78s WALL ( 31 calls) Called by *egterg: h_psi : 88.33s CPU 89.91s WALL ( 2212 calls) s_psi : 9.03s CPU 9.22s WALL ( 2212 calls) g_psi : 0.16s CPU 0.33s WALL ( 1764 calls) cdiaghg : 43.81s CPU 43.50s WALL ( 2198 calls) cegterg:over : 11.07s CPU 10.58s WALL ( 1764 calls) cegterg:upda : 3.47s CPU 4.07s WALL ( 1764 calls) cegterg:last : 1.46s CPU 1.62s WALL ( 436 calls) Called by h_psi: h_psi:vloc : 70.01s CPU 70.93s WALL ( 2212 calls) h_psi:vnl : 18.16s CPU 18.69s WALL ( 2212 calls) add_vuspsi : 6.58s CPU 7.28s WALL ( 2212 calls) General routines calbec : 16.00s CPU 15.65s WALL ( 2646 calls) fft : 2.71s CPU 3.96s WALL ( 976 calls) ffts : 0.14s CPU 0.28s WALL ( 252 calls) fftw : 80.22s CPU 80.72s WALL ( 295948 calls) interpolate : 0.31s CPU 0.59s WALL ( 252 calls) Parallel routines fft_scatter : 49.59s CPU 49.17s WALL ( 297176 calls) PWSCF : 3m52.14s CPU 5m 0.74s WALL This run was terminated on: 13:32: 6 20Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=