Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:31 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 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 73 62 17 3539 2787 395 Max 75 63 18 3542 2811 399 Sum 5317 4519 1237 254923 201529 28571 bravais-lattice index = 14 lattice parameter (alat) = 14.3418 a.u. unit-cell volume = 2085.9308 (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 = 374.0000 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)= 14.341843 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f 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 1273 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 W 14.00 183.84000 W( 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: 254923 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 201529 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 716, 88) NL pseudopotentials 1.32 Mb ( 358, 242) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3540) G-vector shells 0.01 Mb ( 1065) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.85 Mb ( 716, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.65 Mb ( 242, 2, 88) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 73.92291, renormalised to 74.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 118.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 4.6 total cpu time spent up to now is 26.3 secs total energy = -416.65527753 Ry Harris-Foulkes estimate = -416.92644582 Ry estimated scf accuracy < 0.36565178 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.3 total cpu time spent up to now is 38.0 secs total energy = -416.41809654 Ry Harris-Foulkes estimate = -417.07982599 Ry estimated scf accuracy < 2.03971267 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 4.8 total cpu time spent up to now is 48.5 secs total energy = -416.80524485 Ry Harris-Foulkes estimate = -416.84758910 Ry estimated scf accuracy < 0.15177126 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.6 total cpu time spent up to now is 57.3 secs total energy = -416.81995836 Ry Harris-Foulkes estimate = -416.82185279 Ry estimated scf accuracy < 0.00732563 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.90E-06, avg # of iterations = 12.7 total cpu time spent up to now is 71.1 secs total energy = -416.82065824 Ry Harris-Foulkes estimate = -416.82082135 Ry estimated scf accuracy < 0.00069785 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-07, avg # of iterations = 6.2 total cpu time spent up to now is 81.1 secs total energy = -416.82077723 Ry Harris-Foulkes estimate = -416.82077553 Ry estimated scf accuracy < 0.00000477 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 4.0 total cpu time spent up to now is 93.8 secs total energy = -416.82078150 Ry Harris-Foulkes estimate = -416.82078255 Ry estimated scf accuracy < 0.00000344 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 102.0 secs total energy = -416.82078198 Ry Harris-Foulkes estimate = -416.82078200 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.0 total cpu time spent up to now is 111.8 secs total energy = -416.82078200 Ry Harris-Foulkes estimate = -416.82078200 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-11, avg # of iterations = 2.5 total cpu time spent up to now is 121.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25125 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8408 -14.8408 -14.8173 -14.8173 -10.4195 -10.4195 -9.8583 -9.8583 -9.7964 -9.7964 -9.7964 -9.7964 -9.7768 -9.7768 -9.7768 -9.7768 -3.7511 -3.7511 -3.6441 -3.6441 -2.4504 -2.4504 -2.4504 -2.4504 -2.2527 -2.2527 -2.2527 -2.2527 -0.8092 -0.8092 0.7717 0.7717 0.7717 0.7717 1.0041 1.0041 1.0491 1.0491 1.0491 1.0491 1.0724 1.0724 1.0914 1.0914 1.0914 1.0914 2.4818 2.4818 2.4818 2.4818 2.6932 2.6932 2.6944 2.6944 3.1674 3.1674 3.3187 3.3187 3.3187 3.3187 3.4464 3.4464 3.4464 3.4464 5.2033 5.2033 5.2033 5.2033 5.5819 5.5819 8.4911 8.4911 8.4989 8.4989 8.4989 8.4989 8.8372 8.8372 8.8372 8.8372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 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 ( 25239 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8363 -14.8363 -14.8198 -14.8198 -10.3924 -10.3924 -9.8837 -9.8837 -9.8231 -9.8231 -9.8146 -9.8146 -9.7807 -9.7807 -9.7607 -9.7607 -3.7039 -3.7039 -3.6299 -3.6299 -2.3923 -2.3923 -2.3375 -2.3375 -2.2481 -2.2481 -2.2033 -2.2033 -0.6421 -0.6421 0.6274 0.6274 0.6427 0.6427 0.8389 0.8389 0.9423 0.9423 1.0385 1.0385 1.0951 1.0951 1.2610 1.2610 1.2944 1.2944 2.3314 2.3314 2.3732 2.3732 2.4464 2.4464 2.6767 2.6767 2.9988 2.9988 3.0262 3.0262 3.2424 3.2424 3.2756 3.2756 3.3055 3.3055 5.2464 5.2464 5.3079 5.3079 5.6798 5.6798 8.2886 8.2886 8.2901 8.2901 9.1670 9.1670 9.2703 9.2703 9.2840 9.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.8459 0.8459 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 ( 25198 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8271 -14.8271 -14.8269 -14.8269 -10.3589 -10.3589 -9.9355 -9.9355 -9.8258 -9.8258 -9.8255 -9.8255 -9.7885 -9.7885 -9.7519 -9.7519 -3.6406 -3.6406 -3.6322 -3.6322 -2.3050 -2.3050 -2.2709 -2.2709 -2.1832 -2.1832 -2.1801 -2.1801 -0.4481 -0.4481 0.5400 0.5400 0.5689 0.5689 0.6934 0.6934 0.7906 0.7906 1.0294 1.0294 1.1394 1.1394 1.4283 1.4283 1.4353 1.4353 2.0082 2.0082 2.2126 2.2126 2.2272 2.2272 2.7820 2.7820 2.8168 2.8168 2.8930 2.8930 3.0720 3.0720 3.1284 3.1284 3.1980 3.1980 5.2701 5.2701 5.3902 5.3902 5.7538 5.7538 8.1488 8.1488 8.1584 8.1584 9.8673 9.8674 9.9176 9.9177 10.0819 10.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0128 0.0128 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 ( 25239 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8363 -14.8363 -14.8198 -14.8198 -10.3924 -10.3924 -9.8837 -9.8837 -9.8231 -9.8231 -9.8146 -9.8146 -9.7807 -9.7807 -9.7607 -9.7607 -3.7039 -3.7039 -3.6299 -3.6299 -2.3923 -2.3923 -2.3375 -2.3375 -2.2481 -2.2481 -2.2033 -2.2033 -0.6421 -0.6421 0.6274 0.6274 0.6427 0.6427 0.8389 0.8389 0.9423 0.9423 1.0385 1.0385 1.0951 1.0951 1.2610 1.2610 1.2944 1.2944 2.3314 2.3314 2.3732 2.3732 2.4464 2.4464 2.6767 2.6767 2.9988 2.9988 3.0262 3.0262 3.2424 3.2424 3.2756 3.2756 3.3055 3.3055 5.2464 5.2464 5.3079 5.3079 5.6798 5.6798 8.2886 8.2886 8.2901 8.2901 9.1670 9.1670 9.2703 9.2703 9.2840 9.2840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.8459 0.8459 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 ( 25277 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8354 -14.8354 -14.8199 -14.8199 -10.3849 -10.3849 -9.8774 -9.8774 -9.8446 -9.8446 -9.8042 -9.8042 -9.7808 -9.7808 -9.7739 -9.7739 -3.6897 -3.6897 -3.6227 -3.6227 -2.3608 -2.3608 -2.3177 -2.3177 -2.2181 -2.2181 -2.2085 -2.2085 -0.5887 -0.5887 0.4591 0.4591 0.7323 0.7323 0.8568 0.8568 0.9926 0.9926 1.0724 1.0724 1.1255 1.1255 1.1346 1.1346 1.2955 1.2955 2.3350 2.3350 2.3850 2.3850 2.4393 2.4393 2.5700 2.5700 2.8974 2.8974 2.9628 2.9628 3.0911 3.0911 3.1926 3.1926 3.3751 3.3751 5.1929 5.1929 5.3952 5.3952 5.7570 5.7570 7.8589 7.8589 8.5013 8.5013 9.3470 9.3470 9.4558 9.4559 9.4738 9.4738 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 0.0088 0.0088 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 ( 25199 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8293 -14.8293 -14.8239 -14.8239 -10.3519 -10.3519 -9.9293 -9.9293 -9.8445 -9.8445 -9.8171 -9.8171 -9.7894 -9.7894 -9.7643 -9.7643 -3.6357 -3.6357 -3.6142 -3.6142 -2.2761 -2.2761 -2.2220 -2.2220 -2.1956 -2.1956 -2.1700 -2.1700 -0.3815 -0.3815 0.3425 0.3425 0.6112 0.6112 0.7413 0.7413 0.9547 0.9547 1.0155 1.0155 1.1407 1.1407 1.2909 1.2909 1.3719 1.3719 2.1211 2.1211 2.2405 2.2405 2.3450 2.3450 2.5828 2.5828 2.7275 2.7275 2.7495 2.7495 2.9376 2.9376 3.0331 3.0331 3.2279 3.2279 5.2669 5.2669 5.4592 5.4592 5.8399 5.8399 7.7189 7.7189 8.3145 8.3145 10.0706 10.0706 10.1777 10.1777 10.2671 10.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.0001 0.0001 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 ( 25212 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8308 -14.8308 -14.8231 -14.8231 -10.3615 -10.3615 -9.9235 -9.9235 -9.8321 -9.8321 -9.8256 -9.8256 -9.7819 -9.7819 -9.7615 -9.7615 -3.6528 -3.6528 -3.6184 -3.6184 -2.3061 -2.3061 -2.2359 -2.2359 -2.2263 -2.2263 -2.1777 -2.1777 -0.4457 -0.4457 0.4277 0.4277 0.5551 0.5551 0.7969 0.7969 0.9647 0.9647 1.0854 1.0854 1.1097 1.1097 1.1581 1.1581 1.4365 1.4365 2.1716 2.1716 2.2954 2.2954 2.3450 2.3450 2.6085 2.6085 2.7488 2.7488 2.8675 2.8675 3.0669 3.0669 3.1227 3.1227 3.1499 3.1499 5.3223 5.3223 5.3829 5.3829 5.7772 5.7772 8.0345 8.0345 8.1363 8.1363 9.7761 9.7761 9.9789 9.9789 10.0253 10.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6553 0.6553 0.0216 0.0216 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 ( 25198 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8271 -14.8271 -14.8269 -14.8269 -10.3589 -10.3589 -9.9355 -9.9355 -9.8258 -9.8258 -9.8255 -9.8255 -9.7885 -9.7885 -9.7519 -9.7519 -3.6406 -3.6406 -3.6322 -3.6322 -2.3050 -2.3050 -2.2709 -2.2709 -2.1832 -2.1832 -2.1801 -2.1801 -0.4481 -0.4481 0.5400 0.5400 0.5689 0.5689 0.6934 0.6934 0.7906 0.7906 1.0294 1.0294 1.1394 1.1394 1.4283 1.4283 1.4353 1.4353 2.0082 2.0082 2.2126 2.2126 2.2272 2.2272 2.7820 2.7820 2.8168 2.8168 2.8930 2.8930 3.0720 3.0720 3.1284 3.1284 3.1980 3.1980 5.2701 5.2701 5.3902 5.3902 5.7538 5.7538 8.1488 8.1488 8.1584 8.1584 9.8673 9.8674 9.9176 9.9177 10.0818 10.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0128 0.0128 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 ( 25199 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8293 -14.8293 -14.8239 -14.8239 -10.3519 -10.3519 -9.9293 -9.9293 -9.8445 -9.8445 -9.8171 -9.8171 -9.7894 -9.7894 -9.7643 -9.7643 -3.6357 -3.6357 -3.6142 -3.6142 -2.2761 -2.2761 -2.2220 -2.2220 -2.1956 -2.1956 -2.1700 -2.1700 -0.3815 -0.3815 0.3425 0.3425 0.6112 0.6112 0.7413 0.7413 0.9547 0.9547 1.0155 1.0155 1.1407 1.1407 1.2909 1.2909 1.3719 1.3719 2.1211 2.1211 2.2405 2.2405 2.3450 2.3450 2.5828 2.5828 2.7275 2.7275 2.7495 2.7495 2.9376 2.9376 3.0331 3.0331 3.2279 3.2279 5.2669 5.2669 5.4592 5.4592 5.8399 5.8399 7.7189 7.7189 8.3145 8.3145 10.0706 10.0706 10.1776 10.1776 10.2671 10.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.0001 0.0001 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 ( 25204 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8300 -14.8300 -14.8225 -14.8225 -10.3459 -10.3459 -9.9071 -9.9071 -9.8689 -9.8689 -9.8118 -9.8118 -9.8022 -9.8022 -9.7711 -9.7711 -3.6267 -3.6267 -3.6014 -3.6014 -2.2653 -2.2653 -2.1837 -2.1837 -2.1646 -2.1646 -2.1640 -2.1640 -0.3391 -0.3391 0.3034 0.3034 0.5394 0.5394 0.7963 0.7963 1.0260 1.0260 1.0528 1.0528 1.1383 1.1383 1.2085 1.2085 1.3887 1.3887 2.0011 2.0011 2.2952 2.2952 2.3526 2.3526 2.5162 2.5162 2.5497 2.5497 2.7215 2.7215 2.7596 2.7596 3.0162 3.0162 3.3448 3.3448 5.1591 5.1591 5.5554 5.5554 5.9383 5.9383 7.3746 7.3746 8.5004 8.5004 10.1349 10.1349 10.3086 10.3086 10.4006 10.4007 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 ( 25199 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8293 -14.8293 -14.8239 -14.8239 -10.3519 -10.3519 -9.9293 -9.9293 -9.8445 -9.8445 -9.8171 -9.8171 -9.7894 -9.7894 -9.7643 -9.7643 -3.6357 -3.6357 -3.6142 -3.6142 -2.2761 -2.2761 -2.2220 -2.2220 -2.1956 -2.1956 -2.1700 -2.1700 -0.3815 -0.3815 0.3425 0.3425 0.6112 0.6112 0.7413 0.7413 0.9547 0.9547 1.0155 1.0155 1.1407 1.1407 1.2909 1.2909 1.3719 1.3719 2.1211 2.1211 2.2405 2.2405 2.3450 2.3450 2.5828 2.5828 2.7275 2.7275 2.7495 2.7495 2.9376 2.9376 3.0331 3.0331 3.2279 3.2279 5.2669 5.2669 5.4592 5.4592 5.8399 5.8399 7.7189 7.7189 8.3145 8.3145 10.0706 10.0706 10.1776 10.1776 10.2671 10.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9911 0.9911 0.0001 0.0001 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 ( 25212 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8308 -14.8308 -14.8231 -14.8231 -10.3615 -10.3615 -9.9235 -9.9235 -9.8321 -9.8321 -9.8256 -9.8256 -9.7819 -9.7819 -9.7615 -9.7615 -3.6528 -3.6528 -3.6184 -3.6184 -2.3061 -2.3061 -2.2359 -2.2359 -2.2263 -2.2263 -2.1777 -2.1777 -0.4457 -0.4457 0.4277 0.4277 0.5551 0.5551 0.7969 0.7969 0.9647 0.9647 1.0854 1.0854 1.1097 1.1097 1.1581 1.1581 1.4365 1.4365 2.1716 2.1716 2.2954 2.2954 2.3450 2.3450 2.6085 2.6085 2.7488 2.7488 2.8675 2.8675 3.0669 3.0669 3.1227 3.1227 3.1499 3.1499 5.3223 5.3223 5.3829 5.3829 5.7772 5.7772 8.0345 8.0345 8.1363 8.1363 9.7761 9.7761 9.9789 9.9789 10.0253 10.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6553 0.6553 0.0216 0.0216 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 ( 25180 PWs) bands (ev): -69.6675 -69.6675 -41.0637 -41.0637 -31.2829 -31.2829 -31.2829 -31.2829 -14.8263 -14.8263 -14.8262 -14.8262 -10.3407 -10.3407 -9.9417 -9.9417 -9.8498 -9.8498 -9.8052 -9.8052 -9.8049 -9.8049 -9.7645 -9.7645 -3.6162 -3.6162 -3.6118 -3.6118 -2.2230 -2.2230 -2.2160 -2.2160 -2.1804 -2.1804 -2.1641 -2.1641 -0.2972 -0.2972 0.2683 0.2683 0.6066 0.6066 0.7647 0.7647 0.8264 0.8264 1.1549 1.1549 1.1722 1.1722 1.2665 1.2665 1.2782 1.2782 2.1762 2.1762 2.2709 2.2709 2.3682 2.3682 2.4789 2.4789 2.6182 2.6182 2.6479 2.6479 2.8606 2.8606 3.0325 3.0325 3.1211 3.1211 5.3377 5.3377 5.4439 5.4439 5.8857 5.8857 7.6445 7.6445 8.2349 8.2349 10.5459 10.5459 10.6029 10.6030 10.6075 10.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3793 0.3793 0.0002 0.0002 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 5.3310 ev ! total energy = -416.82078201 Ry Harris-Foulkes estimate = -416.82078201 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -144.69085866 Ry hartree contribution = 96.24104442 Ry xc contribution = -104.93413654 Ry ewald contribution = -263.43625007 Ry smearing contrib. (-TS) = -0.00058116 Ry convergence has been achieved in 10 iterations Writing output data file Cs2WBr6.save init_run : 3.74s CPU 4.01s WALL ( 1 calls) electrons : 112.94s CPU 114.61s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.12s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 96.19s CPU 96.95s WALL ( 11 calls) sum_band : 14.03s CPU 14.49s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.16s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.15s CPU 0.15s WALL ( 11 calls) newd : 2.50s CPU 2.89s WALL ( 11 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.28s WALL ( 299 calls) cegterg : 90.83s CPU 91.50s WALL ( 143 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.31s WALL ( 143 calls) addusdens : 0.42s CPU 0.77s WALL ( 11 calls) Called by *egterg: h_psi : 69.52s CPU 70.04s WALL ( 815 calls) s_psi : 1.83s CPU 1.86s WALL ( 815 calls) g_psi : 0.10s CPU 0.09s WALL ( 659 calls) cdiaghg : 13.51s CPU 13.54s WALL ( 789 calls) cegterg:over : 2.93s CPU 3.01s WALL ( 659 calls) cegterg:upda : 2.85s CPU 2.86s WALL ( 659 calls) cegterg:last : 0.84s CPU 0.88s WALL ( 143 calls) cdiaghg:chol : 0.63s CPU 0.65s WALL ( 789 calls) cdiaghg:inve : 0.46s CPU 0.42s WALL ( 789 calls) cdiaghg:para : 0.75s CPU 0.81s WALL ( 1578 calls) Called by h_psi: h_psi:vloc : 63.26s CPU 63.84s WALL ( 815 calls) h_psi:vnl : 6.11s CPU 6.06s WALL ( 815 calls) add_vuspsi : 3.23s CPU 3.19s WALL ( 815 calls) General routines calbec : 3.84s CPU 3.82s WALL ( 958 calls) fft : 0.36s CPU 0.43s WALL ( 335 calls) ffts : 0.11s CPU 0.09s WALL ( 88 calls) fftw : 71.47s CPU 72.29s WALL ( 159400 calls) interpolate : 0.20s CPU 0.20s WALL ( 88 calls) Parallel routines fft_scatter : 30.94s CPU 31.41s WALL ( 159823 calls) PWSCF : 2m 2.74s CPU 2m 7.88s WALL This run was terminated on: 4:23:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=