Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:22:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 68 18 4794 4794 648 Max 69 69 19 4803 4803 658 Sum 4939 4939 1303 345471 345471 47099 bravais-lattice index = 14 lattice parameter (alat) = 14.9855 a.u. unit-cell volume = 3570.7630 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 14.985527 celldm(2)= 1.000000 celldm(3)= 1.225221 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.225221 ) 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 0.816179 ) PseudoPot. # 1 for Br read from file: /users/gautes/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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2720598), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2720598), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2720598), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2720598), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2720598), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 345471 G-vectors FFT dimensions: ( 90, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.26 Mb ( 1232, 120) NL pseudopotentials 3.57 Mb ( 616, 380) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4801) G-vector shells 0.02 Mb ( 2270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.02 Mb ( 1232, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.39 Mb ( 380, 2, 120) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 99.88405, renormalised to 100.00000 Starting wfc are 118 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 6.3 secs per-process dynamical memory: 134.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.99E-04, avg # of iterations = 3.2 total cpu time spent up to now is 28.1 secs total energy = -427.40736822 Ry Harris-Foulkes estimate = -428.02012468 Ry estimated scf accuracy < 0.81399159 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 6.9 total cpu time spent up to now is 43.8 secs total energy = -427.17646381 Ry Harris-Foulkes estimate = -428.22235791 Ry estimated scf accuracy < 2.73638957 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 5.0 total cpu time spent up to now is 57.1 secs total energy = -427.74155876 Ry Harris-Foulkes estimate = -427.81608740 Ry estimated scf accuracy < 0.20915035 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 4.1 total cpu time spent up to now is 68.8 secs total energy = -427.77115788 Ry Harris-Foulkes estimate = -427.77525241 Ry estimated scf accuracy < 0.01153251 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 8.0 total cpu time spent up to now is 83.6 secs total energy = -427.77307405 Ry Harris-Foulkes estimate = -427.77337967 Ry estimated scf accuracy < 0.00099751 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.98E-07, avg # of iterations = 8.9 total cpu time spent up to now is 98.7 secs total energy = -427.77329655 Ry Harris-Foulkes estimate = -427.77330604 Ry estimated scf accuracy < 0.00005930 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-08, avg # of iterations = 2.2 total cpu time spent up to now is 110.7 secs total energy = -427.77330913 Ry Harris-Foulkes estimate = -427.77331141 Ry estimated scf accuracy < 0.00000711 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 2.7 total cpu time spent up to now is 122.6 secs total energy = -427.77331050 Ry Harris-Foulkes estimate = -427.77331072 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-10, avg # of iterations = 3.0 total cpu time spent up to now is 135.0 secs total energy = -427.77331075 Ry Harris-Foulkes estimate = -427.77331074 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 4.0 total cpu time spent up to now is 151.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 43145 PWs) bands (ev): -16.3409 -16.3409 -16.0678 -16.0678 -16.0637 -16.0637 -11.7050 -11.7050 -11.2763 -11.2763 -11.2732 -11.2732 -10.8059 -10.8059 -10.7107 -10.7107 -10.4803 -10.4803 -10.4780 -10.4780 -10.3833 -10.3833 -10.3816 -10.3816 -6.1975 -6.1975 -5.2512 -5.2512 -5.1216 -5.1216 -4.8582 -4.8582 -4.8452 -4.8452 -3.7457 -3.7457 -3.6542 -3.6542 -3.4667 -3.4667 -3.4343 -3.4343 -3.4325 -3.4325 -3.4131 -3.4131 -1.3269 -1.3269 -1.2451 -1.2451 -1.1732 -1.1732 0.2029 0.2029 0.2988 0.2988 0.4138 0.4138 0.4241 0.4241 0.4393 0.4393 0.5609 0.5609 0.8513 0.8513 0.9127 0.9127 0.9733 0.9733 1.1201 1.1201 1.1508 1.1508 1.1607 1.1607 1.3391 1.3391 1.4366 1.4366 1.6064 1.6064 1.7761 1.7761 1.8110 1.8110 1.9650 1.9650 2.0714 2.0714 2.1015 2.1015 2.2533 2.2533 2.3363 2.3363 2.3688 2.3688 2.9783 2.9783 4.4704 4.4704 5.0747 5.0747 5.2722 5.2722 6.3173 6.3173 6.7824 6.7824 6.8934 6.8934 7.1588 7.1588 7.7437 7.7437 7.7439 7.7439 8.3052 8.3073 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2721 ( 43216 PWs) bands (ev): -16.3409 -16.3409 -16.0672 -16.0672 -16.0643 -16.0643 -11.7031 -11.7031 -11.2765 -11.2765 -11.2734 -11.2734 -10.8602 -10.8602 -10.6544 -10.6544 -10.4738 -10.4738 -10.4719 -10.4719 -10.3897 -10.3897 -10.3876 -10.3876 -6.2373 -6.2373 -5.1956 -5.1956 -5.1237 -5.1237 -4.8703 -4.8703 -4.8307 -4.8307 -3.7486 -3.7486 -3.6674 -3.6674 -3.4772 -3.4772 -3.4557 -3.4557 -3.4044 -3.4044 -3.3865 -3.3865 -1.3565 -1.3565 -1.2419 -1.2419 -1.1977 -1.1977 0.0693 0.0693 0.0800 0.0800 0.3012 0.3012 0.4000 0.4000 0.4629 0.4629 0.5705 0.5705 1.0169 1.0169 1.0252 1.0252 1.1062 1.1062 1.2207 1.2207 1.2853 1.2853 1.3059 1.3059 1.4700 1.4700 1.5104 1.5104 1.5862 1.5862 1.6940 1.6940 1.7268 1.7268 1.9337 1.9337 2.0286 2.0286 2.1452 2.1452 2.2329 2.2329 2.4041 2.4041 2.4300 2.4300 2.5553 2.5553 4.4946 4.4946 4.9223 4.9223 4.9705 4.9705 6.4749 6.4749 6.9465 6.9465 7.0955 7.0955 7.5616 7.5616 7.9646 7.9646 7.9775 7.9775 8.3912 8.3913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 43173 PWs) bands (ev): -16.3406 -16.3406 -16.0671 -16.0671 -16.0640 -16.0640 -11.6597 -11.6597 -11.3414 -11.3414 -11.2759 -11.2759 -10.7710 -10.7710 -10.6822 -10.6822 -10.5218 -10.5218 -10.4769 -10.4769 -10.4112 -10.4112 -10.3853 -10.3853 -6.0653 -6.0653 -5.3555 -5.3555 -5.1095 -5.1095 -4.8473 -4.8473 -4.8369 -4.8369 -3.7142 -3.7142 -3.6417 -3.6417 -3.4535 -3.4535 -3.4180 -3.4180 -3.4021 -3.4021 -3.3953 -3.3953 -1.3161 -1.3161 -1.2233 -1.2233 -1.0971 -1.0971 0.0247 0.0247 0.1554 0.1554 0.2662 0.2662 0.3247 0.3247 0.4584 0.4584 0.6261 0.6261 0.9585 0.9585 0.9781 0.9781 1.0490 1.0490 1.1003 1.1003 1.1344 1.1344 1.2417 1.2417 1.3370 1.3370 1.3709 1.3709 1.5728 1.5728 1.6719 1.6719 1.7659 1.7659 1.9157 1.9157 1.9419 1.9419 2.0207 2.0207 2.0959 2.0959 2.2106 2.2106 2.3248 2.3248 2.9013 2.9013 4.7791 4.7791 5.1634 5.1634 5.2038 5.2038 6.3683 6.3683 6.7810 6.7810 7.0047 7.0047 7.6506 7.6506 8.0414 8.0414 8.0696 8.0696 8.5498 8.5499 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2721 ( 43143 PWs) bands (ev): -16.3406 -16.3406 -16.0666 -16.0666 -16.0644 -16.0644 -11.6583 -11.6583 -11.3423 -11.3423 -11.2759 -11.2759 -10.8114 -10.8114 -10.6417 -10.6417 -10.5229 -10.5229 -10.4733 -10.4733 -10.4079 -10.4079 -10.3890 -10.3890 -6.0964 -6.0964 -5.3176 -5.3176 -5.1107 -5.1107 -4.8566 -4.8566 -4.8263 -4.8263 -3.7157 -3.7157 -3.6490 -3.6490 -3.4624 -3.4624 -3.4245 -3.4245 -3.3925 -3.3925 -3.3785 -3.3785 -1.3239 -1.3239 -1.1987 -1.1987 -1.1474 -1.1474 -0.0176 -0.0176 0.0250 0.0250 0.2249 0.2249 0.3859 0.3859 0.5274 0.5274 0.6515 0.6515 0.9120 0.9120 1.0028 1.0028 1.0441 1.0441 1.1305 1.1305 1.1770 1.1770 1.2716 1.2716 1.3996 1.3996 1.5167 1.5167 1.5928 1.5928 1.6356 1.6356 1.7413 1.7413 1.8629 1.8629 1.9259 1.9259 2.0530 2.0530 2.1032 2.1032 2.2365 2.2365 2.3631 2.3631 2.7073 2.7073 4.6781 4.6781 5.0355 5.0355 5.2489 5.2489 6.4229 6.4229 6.8667 6.8667 7.0684 7.0684 7.9528 7.9528 8.2177 8.2177 8.3067 8.3067 8.6665 8.6665 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 43154 PWs) bands (ev): -16.3402 -16.3402 -16.0660 -16.0660 -16.0646 -16.0646 -11.5825 -11.5825 -11.4388 -11.4388 -11.2771 -11.2771 -10.6941 -10.6941 -10.6878 -10.6878 -10.5608 -10.5608 -10.4747 -10.4747 -10.4526 -10.4526 -10.3884 -10.3884 -5.8554 -5.8554 -5.5395 -5.5395 -5.0974 -5.0974 -4.8354 -4.8354 -4.8298 -4.8298 -3.6847 -3.6847 -3.6255 -3.6255 -3.4384 -3.4384 -3.4133 -3.4133 -3.3705 -3.3705 -3.3693 -3.3693 -1.2327 -1.2327 -1.1614 -1.1614 -1.0687 -1.0687 -0.2073 -0.2073 -0.0261 -0.0261 0.1330 0.1330 0.1986 0.1986 0.6837 0.6837 0.7213 0.7213 0.7835 0.7835 0.9125 0.9125 1.0861 1.0861 1.2033 1.2033 1.2172 1.2172 1.2635 1.2635 1.3565 1.3565 1.4019 1.4019 1.5474 1.5474 1.5591 1.5591 1.6689 1.6689 1.7485 1.7485 1.9558 1.9558 2.0097 2.0097 2.0588 2.0588 2.1790 2.1790 2.2957 2.2957 2.5551 2.5551 4.9212 4.9212 5.2543 5.2543 5.3328 5.3328 6.5553 6.5553 6.7806 6.7806 6.9396 6.9396 8.3824 8.3824 8.5601 8.5602 8.6434 8.6434 8.6948 8.6948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2721 ( 43158 PWs) bands (ev): -16.3402 -16.3402 -16.0658 -16.0658 -16.0648 -16.0648 -11.5823 -11.5823 -11.4390 -11.4390 -11.2766 -11.2766 -10.7034 -10.7034 -10.7023 -10.7023 -10.5405 -10.5405 -10.4812 -10.4812 -10.4470 -10.4470 -10.3823 -10.3823 -5.8716 -5.8716 -5.5258 -5.5258 -5.0978 -5.0978 -4.8397 -4.8397 -4.8253 -4.8253 -3.6849 -3.6849 -3.6270 -3.6270 -3.4446 -3.4446 -3.4038 -3.4038 -3.3780 -3.3780 -3.3647 -3.3647 -1.2200 -1.2200 -1.1946 -1.1946 -1.0608 -1.0608 -0.2504 -0.2504 0.0156 0.0156 0.1519 0.1519 0.2889 0.2889 0.6718 0.6718 0.7452 0.7452 0.8578 0.8578 0.9067 0.9067 0.9703 0.9703 1.0572 1.0572 1.1194 1.1194 1.2949 1.2949 1.3886 1.3886 1.4450 1.4450 1.5293 1.5293 1.5670 1.5670 1.6696 1.6696 1.8062 1.8062 1.9152 1.9152 2.0278 2.0278 2.0460 2.0460 2.2315 2.2315 2.3128 2.3128 2.5653 2.5653 4.8763 4.8763 5.2540 5.2540 5.4290 5.4290 6.5419 6.5419 6.6943 6.6943 6.9293 6.9293 8.4062 8.4062 8.6359 8.6359 8.7342 8.7343 8.7990 8.7990 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 43119 PWs) bands (ev): -16.3402 -16.3402 -16.0660 -16.0660 -16.0646 -16.0646 -11.5817 -11.5817 -11.4401 -11.4401 -11.2764 -11.2764 -10.7103 -10.7103 -10.6585 -10.6585 -10.5891 -10.5891 -10.4618 -10.4618 -10.4343 -10.4343 -10.4043 -10.4043 -5.8568 -5.8568 -5.5379 -5.5379 -5.0973 -5.0973 -4.8351 -4.8351 -4.8300 -4.8300 -3.6817 -3.6817 -3.6293 -3.6293 -3.4338 -3.4338 -3.4121 -3.4121 -3.3780 -3.3780 -3.3684 -3.3684 -1.2084 -1.2084 -1.1761 -1.1761 -1.0732 -1.0732 -0.3347 -0.3347 0.0424 0.0424 0.2380 0.2380 0.3384 0.3384 0.4640 0.4640 0.7455 0.7455 0.8402 0.8402 0.9805 0.9805 1.0563 1.0563 1.1256 1.1256 1.2101 1.2101 1.2583 1.2583 1.3146 1.3146 1.3916 1.3916 1.4628 1.4628 1.5825 1.5825 1.7098 1.7098 1.7769 1.7769 1.9168 1.9168 2.0207 2.0207 2.1084 2.1084 2.2039 2.2039 2.2326 2.2326 2.6466 2.6466 4.7580 4.7580 5.2635 5.2635 5.4530 5.4530 6.5913 6.5913 6.7644 6.7644 6.9404 6.9404 8.3462 8.3462 8.4944 8.4945 8.6617 8.6617 8.9233 8.9234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2721 ( 43145 PWs) bands (ev): -16.3402 -16.3402 -16.0658 -16.0658 -16.0648 -16.0648 -11.5813 -11.5813 -11.4409 -11.4409 -11.2756 -11.2756 -10.7325 -10.7325 -10.6459 -10.6459 -10.5933 -10.5933 -10.4587 -10.4587 -10.4262 -10.4262 -10.4000 -10.4000 -5.8730 -5.8730 -5.5241 -5.5241 -5.0977 -5.0977 -4.8395 -4.8395 -4.8255 -4.8255 -3.6817 -3.6817 -3.6312 -3.6312 -3.4386 -3.4386 -3.4060 -3.4060 -3.3821 -3.3821 -3.3650 -3.3650 -1.2607 -1.2607 -1.1375 -1.1375 -1.0922 -1.0922 -0.1732 -0.1732 0.0039 0.0039 0.1372 0.1372 0.3826 0.3826 0.5163 0.5163 0.7292 0.7292 0.8045 0.8045 0.9293 0.9293 1.0134 1.0134 1.0618 1.0618 1.1535 1.1535 1.2529 1.2529 1.3402 1.3402 1.4203 1.4203 1.5260 1.5260 1.6538 1.6538 1.7439 1.7439 1.8131 1.8131 1.9007 1.9007 1.9373 1.9373 2.0983 2.0983 2.2082 2.2082 2.2952 2.2952 2.6051 2.6051 4.8900 4.8900 5.2470 5.2470 5.4095 5.4095 6.4603 6.4603 6.7557 6.7557 6.9668 6.9668 8.5125 8.5125 8.7052 8.7052 8.7231 8.7231 8.8585 8.8585 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2721 ( 43143 PWs) bands (ev): -16.3406 -16.3406 -16.0666 -16.0666 -16.0644 -16.0644 -11.6584 -11.6584 -11.3425 -11.3425 -11.2755 -11.2755 -10.8116 -10.8116 -10.6435 -10.6435 -10.5132 -10.5132 -10.4807 -10.4807 -10.4154 -10.4154 -10.3819 -10.3819 -6.0966 -6.0966 -5.3175 -5.3175 -5.1107 -5.1107 -4.8566 -4.8566 -4.8262 -4.8262 -3.7158 -3.7158 -3.6492 -3.6492 -3.4627 -3.4627 -3.4229 -3.4229 -3.3941 -3.3941 -3.3780 -3.3780 -1.2727 -1.2727 -1.2106 -1.2106 -1.1762 -1.1762 -0.2430 -0.2430 0.2338 0.2338 0.2822 0.2822 0.4317 0.4317 0.4903 0.4903 0.6360 0.6360 0.9070 0.9070 1.0141 1.0141 1.0745 1.0745 1.0937 1.0937 1.1744 1.1744 1.2642 1.2642 1.3588 1.3588 1.4813 1.4813 1.5605 1.5605 1.6421 1.6421 1.7356 1.7356 1.8817 1.8817 1.9205 1.9205 2.0827 2.0827 2.1510 2.1510 2.2844 2.2844 2.3384 2.3384 2.6883 2.6883 4.5107 4.5107 5.0974 5.0974 5.3362 5.3362 6.4846 6.4846 6.9186 6.9186 6.9612 6.9612 7.9610 7.9610 8.2850 8.2850 8.3525 8.3525 8.5219 8.5219 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4121 ev ! total energy = -427.77331077 Ry Harris-Foulkes estimate = -427.77331078 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.05046625 Ry hartree contribution = 56.23379785 Ry xc contribution = -121.42070247 Ry ewald contribution = -324.53593991 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs3Sb2Br9.save init_run : 3.99s CPU 4.20s WALL ( 1 calls) electrons : 142.11s CPU 145.63s WALL ( 1 calls) Called by init_run: wfcinit : 3.09s CPU 3.18s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 122.04s CPU 124.35s WALL ( 11 calls) sum_band : 16.23s CPU 16.79s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.15s WALL ( 11 calls) newd : 3.86s CPU 4.33s WALL ( 11 calls) mix_rho : 0.12s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.53s WALL ( 207 calls) cegterg : 113.36s CPU 115.55s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.41s WALL ( 99 calls) addusdens : 0.65s CPU 1.07s WALL ( 11 calls) Called by *egterg: h_psi : 80.29s CPU 80.97s WALL ( 592 calls) s_psi : 4.58s CPU 4.58s WALL ( 592 calls) g_psi : 0.20s CPU 0.16s WALL ( 484 calls) cdiaghg : 15.47s CPU 15.53s WALL ( 574 calls) cegterg:over : 5.77s CPU 5.84s WALL ( 484 calls) cegterg:upda : 5.42s CPU 5.43s WALL ( 484 calls) cegterg:last : 1.77s CPU 1.76s WALL ( 99 calls) cdiaghg:chol : 0.78s CPU 0.73s WALL ( 574 calls) cdiaghg:inve : 0.52s CPU 0.54s WALL ( 574 calls) cdiaghg:para : 0.99s CPU 1.09s WALL ( 1148 calls) Called by h_psi: h_psi:vloc : 67.39s CPU 68.01s WALL ( 592 calls) h_psi:vnl : 12.47s CPU 12.54s WALL ( 592 calls) add_vuspsi : 6.46s CPU 6.48s WALL ( 592 calls) General routines calbec : 8.06s CPU 8.07s WALL ( 691 calls) fft : 0.26s CPU 0.28s WALL ( 211 calls) fftw : 75.84s CPU 76.49s WALL ( 154532 calls) Parallel routines fft_scatter : 32.06s CPU 32.35s WALL ( 154743 calls) PWSCF : 2m35.06s CPU 2m41.23s WALL This run was terminated on: 4:25:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=