Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:28 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 63 63 17 2824 2824 398 Max 64 64 18 2829 2829 402 Sum 4543 4543 1237 203497 203497 28763 bravais-lattice index = 14 lattice parameter (alat) = 14.3913 a.u. unit-cell volume = 2107.5779 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 14.391284 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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. # 2 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. # 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 Sn 14.00 118.71000 Sn( 1.00) Br 7.00 79.90400 Br( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 203497 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 728, 88) NL pseudopotentials 1.34 Mb ( 364, 242) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2827) G-vector shells 0.01 Mb ( 908) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.91 Mb ( 728, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.65 Mb ( 242, 2, 88) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 73.92238, renormalised to 74.00000 Starting wfc are 86 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 9.3 secs per-process dynamical memory: 111.9 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 = 4.61E-04, avg # of iterations = 3.7 total cpu time spent up to now is 28.3 secs total energy = -421.44798366 Ry Harris-Foulkes estimate = -421.70359631 Ry estimated scf accuracy < 0.35854943 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 3.1 total cpu time spent up to now is 39.4 secs total energy = -421.49515334 Ry Harris-Foulkes estimate = -421.65270537 Ry estimated scf accuracy < 0.28916031 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-04, avg # of iterations = 2.5 total cpu time spent up to now is 49.0 secs total energy = -421.57157854 Ry Harris-Foulkes estimate = -421.58742668 Ry estimated scf accuracy < 0.03565208 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-05, avg # of iterations = 6.8 total cpu time spent up to now is 60.4 secs total energy = -421.57903638 Ry Harris-Foulkes estimate = -421.57910555 Ry estimated scf accuracy < 0.00059076 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.98E-07, avg # of iterations = 12.8 total cpu time spent up to now is 76.0 secs total energy = -421.57918335 Ry Harris-Foulkes estimate = -421.57916874 Ry estimated scf accuracy < 0.00001922 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 4.6 total cpu time spent up to now is 87.7 secs total energy = -421.57919055 Ry Harris-Foulkes estimate = -421.57918964 Ry estimated scf accuracy < 0.00000053 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-10, avg # of iterations = 3.9 total cpu time spent up to now is 99.4 secs total energy = -421.57919090 Ry Harris-Foulkes estimate = -421.57919082 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 3.1 total cpu time spent up to now is 110.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25509 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3002 -17.3002 -17.3002 -17.3002 -17.2454 -17.2454 -14.9778 -14.9778 -14.9552 -14.9552 -10.6884 -10.6884 -10.0654 -10.0654 -10.0555 -10.0555 -10.0555 -10.0555 -9.7129 -9.7129 -9.7129 -9.7129 -3.8775 -3.8775 -3.7851 -3.7851 -3.4290 -3.4290 -2.5573 -2.5573 -2.5573 -2.5573 -2.4061 -2.4061 -2.4061 -2.4061 0.0537 0.0537 0.0896 0.0896 0.0896 0.0896 1.5094 1.5094 1.5094 1.5094 1.5618 1.5618 2.3398 2.3398 2.3398 2.3398 2.4291 2.4291 2.5511 2.5511 2.5511 2.5511 2.5700 2.5700 2.9612 2.9612 3.0093 3.0093 3.0093 3.0093 3.2879 3.2879 3.2879 3.2879 4.3936 4.3936 8.1323 8.1323 8.3956 8.3956 8.3956 8.3956 8.5171 8.5171 8.6804 8.6804 8.6805 9.5923 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 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 0.3062 ( 25497 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3002 -17.3002 -17.3002 -17.3002 -17.2454 -17.2454 -14.9734 -14.9734 -14.9575 -14.9575 -10.6538 -10.6538 -10.1234 -10.1234 -10.0369 -10.0369 -10.0304 -10.0304 -9.7446 -9.7446 -9.7443 -9.7443 -3.8347 -3.8347 -3.7695 -3.7695 -3.3232 -3.3232 -2.5050 -2.5050 -2.4564 -2.4564 -2.3921 -2.3921 -2.3476 -2.3476 -0.1266 -0.1266 0.2115 0.2115 0.2262 0.2262 1.3794 1.3794 1.5099 1.5099 1.6190 1.6190 2.1169 2.1169 2.1625 2.1625 2.2741 2.2741 2.3052 2.3052 2.3086 2.3086 2.5477 2.5477 2.7406 2.7406 2.8293 2.8293 2.9844 2.9844 3.1190 3.1190 3.1465 3.1465 4.8946 4.8946 8.1738 8.1738 8.8205 8.8205 8.9708 8.9708 9.0780 9.0780 9.0809 9.0809 9.0939 9.0940 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 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 0.0000-0.6124 ( 25456 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3002 -17.3002 -17.3002 -17.3002 -17.2454 -17.2454 -14.9645 -14.9645 -14.9644 -14.9644 -10.6091 -10.6091 -10.1974 -10.1974 -10.0053 -10.0053 -9.9985 -9.9985 -9.7830 -9.7830 -9.7827 -9.7827 -3.7754 -3.7754 -3.7709 -3.7709 -3.2103 -3.2103 -2.4173 -2.4173 -2.4132 -2.4132 -2.3191 -2.3191 -2.3122 -2.3122 -0.3202 -0.3202 0.4063 0.4063 0.4144 0.4144 1.2772 1.2772 1.4855 1.4855 1.7199 1.7199 1.7408 1.7408 1.9649 1.9649 1.9725 1.9725 2.0335 2.0335 2.0492 2.0492 2.6095 2.6095 2.7347 2.7347 2.7375 2.7375 2.9063 2.9063 2.9360 2.9360 3.0770 3.0770 5.3405 5.3405 7.9845 7.9845 9.4311 9.4311 9.5922 9.5922 9.6945 9.6945 9.7087 9.7087 9.7437 9.7437 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 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 0.2887-0.1021 ( 25497 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3002 -17.3002 -17.3002 -17.3002 -17.2454 -17.2454 -14.9734 -14.9734 -14.9575 -14.9575 -10.6538 -10.6538 -10.1234 -10.1234 -10.0369 -10.0369 -10.0304 -10.0304 -9.7446 -9.7446 -9.7443 -9.7443 -3.8347 -3.8347 -3.7695 -3.7695 -3.3232 -3.3232 -2.5050 -2.5050 -2.4564 -2.4564 -2.3921 -2.3921 -2.3476 -2.3476 -0.1266 -0.1266 0.2115 0.2115 0.2262 0.2262 1.3794 1.3794 1.5099 1.5099 1.6190 1.6190 2.1169 2.1169 2.1625 2.1625 2.2741 2.2741 2.3052 2.3052 2.3086 2.3086 2.5477 2.5477 2.7406 2.7406 2.8293 2.8293 2.9844 2.9844 3.1190 3.1190 3.1465 3.1465 4.8946 4.8946 8.1738 8.1738 8.8205 8.8205 8.9707 8.9708 9.0780 9.0780 9.0809 9.0809 9.0939 9.0939 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 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 0.2041 ( 25485 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3002 -17.3002 -17.3002 -17.3002 -17.2454 -17.2454 -14.9726 -14.9726 -14.9576 -14.9576 -10.6436 -10.6436 -10.0716 -10.0716 -10.0629 -10.0629 -10.0612 -10.0612 -9.7986 -9.7986 -9.7100 -9.7100 -3.8216 -3.8216 -3.7624 -3.7624 -3.2875 -3.2875 -2.4807 -2.4807 -2.4373 -2.4373 -2.3612 -2.3612 -2.3473 -2.3473 0.0810 0.0810 0.0967 0.0967 0.1403 0.1403 1.2565 1.2565 1.5524 1.5524 1.6668 1.6668 2.0059 2.0059 2.1610 2.1610 2.2320 2.2320 2.2402 2.2402 2.4596 2.4596 2.5326 2.5326 2.6307 2.6307 2.7026 2.7026 2.8593 2.8593 2.9383 2.9383 3.2026 3.2026 5.0546 5.0546 8.5513 8.5513 8.8460 8.8460 8.9334 8.9334 9.1889 9.1889 9.3253 9.3254 9.3591 9.3591 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 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 0.2887-0.7144 ( 25462 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3003 -17.3003 -17.3002 -17.3002 -17.2454 -17.2454 -14.9667 -14.9667 -14.9615 -14.9615 -10.5997 -10.5997 -10.1474 -10.1474 -10.0430 -10.0430 -10.0323 -10.0323 -9.8273 -9.8273 -9.7404 -9.7404 -3.7726 -3.7726 -3.7531 -3.7531 -3.1739 -3.1739 -2.4032 -2.4032 -2.3534 -2.3534 -2.3286 -2.3286 -2.3034 -2.3034 -0.1164 -0.1164 0.2418 0.2418 0.3279 0.3279 1.1659 1.1659 1.4456 1.4456 1.6610 1.6610 1.8269 1.8269 1.9375 1.9375 2.0246 2.0246 2.1866 2.1866 2.2270 2.2270 2.4731 2.4731 2.5182 2.5182 2.6098 2.6098 2.7309 2.7309 2.8148 2.8148 3.0645 3.0645 5.4916 5.4916 8.5224 8.5224 9.3113 9.3113 9.5617 9.5617 9.8597 9.8597 9.9552 9.9552 10.1269 10.1271 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 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 0.2887-0.4082 ( 25456 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3002 -17.3002 -17.3002 -17.3002 -17.2454 -17.2454 -14.9682 -14.9682 -14.9607 -14.9607 -10.6132 -10.6132 -10.1470 -10.1470 -10.0666 -10.0666 -10.0018 -10.0018 -9.7827 -9.7827 -9.7646 -9.7646 -3.7884 -3.7884 -3.7573 -3.7573 -3.2119 -3.2119 -2.4255 -2.4255 -2.3671 -2.3671 -2.3622 -2.3622 -2.3135 -2.3135 -0.1315 -0.1315 0.1419 0.1419 0.4093 0.4093 1.2864 1.2864 1.4330 1.4330 1.6413 1.6413 1.8624 1.8624 1.9182 1.9182 2.1391 2.1391 2.2056 2.2056 2.2749 2.2749 2.4869 2.4869 2.5671 2.5671 2.6327 2.6327 2.8542 2.8542 2.9622 2.9622 2.9965 2.9965 5.3459 5.3459 8.4170 8.4170 9.0632 9.0632 9.5270 9.5270 9.5849 9.5849 9.8039 9.8039 9.8245 9.8245 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 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 0.2041 ( 25456 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3002 -17.3002 -17.3002 -17.3002 -17.2454 -17.2454 -14.9645 -14.9645 -14.9644 -14.9644 -10.6091 -10.6091 -10.1974 -10.1974 -10.0053 -10.0053 -9.9985 -9.9985 -9.7830 -9.7830 -9.7827 -9.7827 -3.7754 -3.7754 -3.7709 -3.7709 -3.2103 -3.2103 -2.4173 -2.4173 -2.4132 -2.4132 -2.3191 -2.3191 -2.3122 -2.3122 -0.3201 -0.3201 0.4063 0.4063 0.4144 0.4144 1.2772 1.2772 1.4855 1.4855 1.7199 1.7199 1.7408 1.7408 1.9649 1.9649 1.9725 1.9725 2.0335 2.0335 2.0492 2.0492 2.6095 2.6095 2.7347 2.7347 2.7375 2.7375 2.9063 2.9063 2.9360 2.9360 3.0770 3.0770 5.3405 5.3405 7.9845 7.9845 9.4311 9.4312 9.5922 9.5923 9.6945 9.6945 9.7087 9.7096 9.7437 9.8305 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 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 0.5103 ( 25462 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3003 -17.3003 -17.3002 -17.3002 -17.2454 -17.2454 -14.9667 -14.9667 -14.9615 -14.9615 -10.5997 -10.5997 -10.1474 -10.1474 -10.0430 -10.0430 -10.0323 -10.0323 -9.8273 -9.8273 -9.7404 -9.7404 -3.7726 -3.7726 -3.7531 -3.7531 -3.1739 -3.1739 -2.4032 -2.4032 -2.3534 -2.3534 -2.3286 -2.3286 -2.3034 -2.3034 -0.1164 -0.1164 0.2418 0.2418 0.3279 0.3279 1.1659 1.1659 1.4456 1.4456 1.6610 1.6610 1.8269 1.8269 1.9375 1.9375 2.0246 2.0246 2.1866 2.1866 2.2270 2.2270 2.4731 2.4731 2.5182 2.5182 2.6098 2.6098 2.7309 2.7309 2.8148 2.8148 3.0645 3.0645 5.4916 5.4916 8.5224 8.5224 9.3113 9.3113 9.5617 9.5617 9.8597 9.8597 9.9553 9.9553 10.1271 10.1272 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 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 = 0.0000-0.5774-0.4082 ( 25388 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3003 -17.3003 -17.3002 -17.3002 -17.2454 -17.2454 -14.9674 -14.9674 -14.9601 -14.9601 -10.5898 -10.5898 -10.0772 -10.0772 -10.0703 -10.0703 -10.0601 -10.0601 -9.8998 -9.8998 -9.7071 -9.7071 -3.7645 -3.7645 -3.7405 -3.7405 -3.1362 -3.1362 -2.4009 -2.4009 -2.3141 -2.3141 -2.3026 -2.3026 -2.2887 -2.2887 0.0659 0.0659 0.1368 0.1368 0.3084 0.3084 0.9851 0.9851 1.3608 1.3608 1.7451 1.7451 1.8583 1.8583 1.8949 1.8949 2.1433 2.1433 2.1508 2.1508 2.2395 2.2395 2.3501 2.3501 2.4547 2.4547 2.4616 2.4616 2.6045 2.6045 2.6798 2.6798 3.1680 3.1680 5.6251 5.6251 8.9103 8.9103 9.2506 9.2506 9.5362 9.5362 10.0720 10.0720 10.1683 10.1683 10.2703 10.2704 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 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 = 0.2500-0.7217 0.1021 ( 25462 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3003 -17.3003 -17.3002 -17.3002 -17.2454 -17.2454 -14.9667 -14.9667 -14.9615 -14.9615 -10.5997 -10.5997 -10.1474 -10.1474 -10.0430 -10.0430 -10.0323 -10.0323 -9.8273 -9.8273 -9.7404 -9.7404 -3.7726 -3.7726 -3.7531 -3.7531 -3.1739 -3.1739 -2.4032 -2.4032 -2.3534 -2.3534 -2.3286 -2.3286 -2.3034 -2.3034 -0.1164 -0.1164 0.2418 0.2418 0.3279 0.3279 1.1659 1.1659 1.4456 1.4456 1.6610 1.6610 1.8269 1.8269 1.9375 1.9375 2.0246 2.0246 2.1866 2.1866 2.2270 2.2270 2.4731 2.4731 2.5182 2.5182 2.6098 2.6098 2.7309 2.7309 2.8148 2.8148 3.0645 3.0645 5.4916 5.4916 8.5224 8.5224 9.3113 9.3113 9.5617 9.5617 9.8597 9.8597 9.9552 9.9552 10.1269 10.1271 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 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 = 0.2500-0.7217 0.4082 ( 25456 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3002 -17.3002 -17.3002 -17.3002 -17.2454 -17.2454 -14.9682 -14.9682 -14.9607 -14.9607 -10.6132 -10.6132 -10.1470 -10.1470 -10.0666 -10.0666 -10.0018 -10.0018 -9.7827 -9.7827 -9.7646 -9.7646 -3.7884 -3.7884 -3.7573 -3.7573 -3.2119 -3.2119 -2.4255 -2.4255 -2.3671 -2.3671 -2.3622 -2.3622 -2.3135 -2.3135 -0.1315 -0.1315 0.1419 0.1419 0.4093 0.4093 1.2864 1.2864 1.4330 1.4330 1.6413 1.6413 1.8624 1.8624 1.9182 1.9182 2.1391 2.1391 2.2056 2.2056 2.2749 2.2749 2.4869 2.4869 2.5671 2.5671 2.6327 2.6327 2.8542 2.8542 2.9622 2.9622 2.9965 2.9965 5.3459 5.3459 8.4170 8.4170 9.0632 9.0632 9.5270 9.5270 9.5849 9.5849 9.8039 9.8039 9.8244 9.8245 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 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 = 0.2500-0.7217-0.2041 ( 25480 PWs) bands (ev): -18.3164 -18.3164 -18.3164 -18.3164 -17.3003 -17.3003 -17.3002 -17.3002 -17.2454 -17.2454 -14.9638 -14.9638 -14.9638 -14.9638 -10.5849 -10.5849 -10.1153 -10.1153 -10.0701 -10.0701 -10.0641 -10.0641 -9.8144 -9.8144 -9.7554 -9.7554 -3.7546 -3.7546 -3.7512 -3.7512 -3.1355 -3.1355 -2.3535 -2.3535 -2.3461 -2.3461 -2.3096 -2.3096 -2.3010 -2.3010 0.0544 0.0544 0.1800 0.1800 0.2124 0.2124 1.2070 1.2070 1.2622 1.2622 1.6801 1.6801 1.8872 1.8872 1.9635 1.9635 2.0810 2.0810 2.1619 2.1619 2.1977 2.1977 2.3038 2.3038 2.3584 2.3584 2.6121 2.6121 2.6501 2.6501 2.8638 2.8638 2.9130 2.9130 5.6393 5.6393 8.8940 8.8940 9.3256 9.3256 9.4827 9.4827 10.3412 10.3412 10.3415 10.3415 10.5100 10.5102 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 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 3.7684 ev ! total energy = -421.57919092 Ry Harris-Foulkes estimate = -421.57919091 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.96605915 Ry hartree contribution = 101.28664902 Ry xc contribution = -113.07890395 Ry ewald contribution = -269.82087684 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2SnBr6.save init_run : 3.43s CPU 3.63s WALL ( 1 calls) electrons : 100.45s CPU 101.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.77s CPU 2.83s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 86.94s CPU 87.63s WALL ( 9 calls) sum_band : 11.54s CPU 11.66s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.10s WALL ( 9 calls) newd : 2.00s CPU 2.03s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 247 calls) cegterg : 83.31s CPU 83.91s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.26s WALL ( 117 calls) addusdens : 0.40s CPU 0.41s WALL ( 9 calls) Called by *egterg: h_psi : 61.39s CPU 61.97s WALL ( 733 calls) s_psi : 1.68s CPU 1.64s WALL ( 733 calls) g_psi : 0.09s CPU 0.08s WALL ( 603 calls) cdiaghg : 14.44s CPU 14.45s WALL ( 707 calls) cegterg:over : 2.88s CPU 2.92s WALL ( 603 calls) cegterg:upda : 2.66s CPU 2.70s WALL ( 603 calls) cegterg:last : 0.80s CPU 0.79s WALL ( 117 calls) cdiaghg:chol : 0.57s CPU 0.63s WALL ( 707 calls) cdiaghg:inve : 0.45s CPU 0.44s WALL ( 707 calls) cdiaghg:para : 1.03s CPU 0.90s WALL ( 1414 calls) Called by h_psi: h_psi:vloc : 55.98s CPU 56.55s WALL ( 733 calls) h_psi:vnl : 5.27s CPU 5.28s WALL ( 733 calls) add_vuspsi : 2.77s CPU 2.81s WALL ( 733 calls) General routines calbec : 3.32s CPU 3.26s WALL ( 850 calls) fft : 0.17s CPU 0.17s WALL ( 173 calls) fftw : 62.98s CPU 63.69s WALL ( 137556 calls) Parallel routines fft_scatter : 27.76s CPU 28.16s WALL ( 137729 calls) PWSCF : 1m50.21s CPU 1m56.88s WALL This run was terminated on: 4:23:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=