Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:59: 6 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 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 66 57 15 3069 2426 346 Max 67 58 16 3076 2447 351 Sum 4819 4117 1135 221283 175215 25101 bravais-lattice index = 14 lattice parameter (alat) = 13.6898 a.u. unit-cell volume = 1814.1467 (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)= 13.689759 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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. # 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 Cl 7.00 35.45300 Cl( 1.00) W 14.00 183.84000 W( 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: 221283 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 175215 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 618, 88) NL pseudopotentials 1.71 Mb ( 309, 362) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3074) G-vector shells 0.01 Mb ( 957) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 618, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.97 Mb ( 362, 2, 88) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.92301, renormalised to 74.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 130.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.68E-04, avg # of iterations = 4.5 total cpu time spent up to now is 25.2 secs total energy = -445.47670575 Ry Harris-Foulkes estimate = -445.82528366 Ry estimated scf accuracy < 0.46478015 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 4.1 total cpu time spent up to now is 36.3 secs total energy = -445.31778824 Ry Harris-Foulkes estimate = -445.94110982 Ry estimated scf accuracy < 1.63505182 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 3.8 total cpu time spent up to now is 46.0 secs total energy = -445.66985175 Ry Harris-Foulkes estimate = -445.71380762 Ry estimated scf accuracy < 0.13602847 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 3.8 total cpu time spent up to now is 54.6 secs total energy = -445.68506389 Ry Harris-Foulkes estimate = -445.68646129 Ry estimated scf accuracy < 0.00513882 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-06, avg # of iterations = 10.4 total cpu time spent up to now is 67.9 secs total energy = -445.68628896 Ry Harris-Foulkes estimate = -445.68628992 Ry estimated scf accuracy < 0.00007999 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.08E-07, avg # of iterations = 4.5 total cpu time spent up to now is 78.7 secs total energy = -445.68631539 Ry Harris-Foulkes estimate = -445.68631573 Ry estimated scf accuracy < 0.00000581 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 88.3 secs total energy = -445.68631650 Ry Harris-Foulkes estimate = -445.68631667 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97.5 secs total energy = -445.68631669 Ry Harris-Foulkes estimate = -445.68631673 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.1 total cpu time spent up to now is 105.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22075 PWs) bands (ev): -69.5399 -69.5399 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5488 -14.5488 -14.5036 -14.5036 -10.8026 -10.8026 -10.1476 -10.1476 -10.1295 -10.1295 -10.1295 -10.1295 -10.0491 -10.0491 -10.0491 -10.0491 -3.5308 -3.5308 -3.3571 -3.3571 -2.3060 -2.3060 -2.3060 -2.3060 -1.9971 -1.9971 -1.9971 -1.9971 -0.9803 -0.9803 0.1920 0.1920 0.1920 0.1920 0.6399 0.6399 0.6514 0.6514 0.8040 0.8040 0.8040 0.8040 0.9831 0.9831 0.9831 0.9831 2.0668 2.0668 2.0668 2.0668 2.1243 2.1243 2.4478 2.4478 2.6734 2.6734 2.6734 2.6734 2.7959 2.7959 2.8632 2.8632 2.8633 2.8633 5.5633 5.5633 5.5634 5.5634 5.9270 5.9270 9.1319 9.1319 9.1319 9.1319 9.1657 9.1657 9.2682 9.2682 9.2682 9.2682 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 0.9986 0.9986 0.9986 0.9986 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 ( 21914 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5398 -14.5398 -14.5081 -14.5081 -10.7907 -10.7907 -10.1675 -10.1675 -10.1517 -10.1517 -10.1447 -10.1447 -10.0618 -10.0618 -10.0287 -10.0287 -3.4590 -3.4590 -3.3389 -3.3389 -2.2214 -2.2214 -2.1396 -2.1396 -1.9921 -1.9921 -1.9295 -1.9295 -0.8289 -0.8289 0.0983 0.0983 0.1071 0.1071 0.5287 0.5287 0.6159 0.6159 0.6868 0.6868 0.7353 0.7353 0.9668 0.9668 1.1108 1.1108 1.9648 1.9648 1.9804 1.9804 2.1554 2.1554 2.1817 2.1817 2.4988 2.4988 2.6141 2.6141 2.6767 2.6767 2.7470 2.7470 2.7674 2.7674 5.5920 5.5920 5.6432 5.6432 6.0034 6.0034 8.9779 8.9779 8.9906 8.9906 9.6864 9.6864 9.6941 9.6941 9.7621 9.7621 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 0.9889 0.9889 0.6750 0.6750 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 ( 21890 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5220 -14.5220 -14.5212 -14.5212 -10.7767 -10.7767 -10.1925 -10.1925 -10.1684 -10.1684 -10.1682 -10.1682 -10.0626 -10.0626 -10.0140 -10.0140 -3.3639 -3.3639 -3.3437 -3.3437 -2.0982 -2.0982 -2.0208 -2.0208 -1.9040 -1.9040 -1.8907 -1.8907 -0.6595 -0.6595 0.0294 0.0294 0.0328 0.0328 0.3339 0.3339 0.4604 0.4604 0.6408 0.6408 0.6609 0.6609 1.0512 1.0512 1.2281 1.2281 1.7944 1.7944 1.8736 1.8736 1.8787 1.8787 2.2445 2.2445 2.4407 2.4407 2.5396 2.5396 2.5765 2.5765 2.6084 2.6084 2.6542 2.6542 5.6126 5.6126 5.7114 5.7114 6.0680 6.0680 8.8523 8.8523 8.8863 8.8863 10.3936 10.3938 10.5264 10.5264 10.5516 10.5524 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 0.9515 0.9515 0.0136 0.0136 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 ( 21914 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5398 -14.5398 -14.5081 -14.5081 -10.7907 -10.7907 -10.1675 -10.1675 -10.1517 -10.1517 -10.1447 -10.1447 -10.0618 -10.0618 -10.0287 -10.0287 -3.4590 -3.4590 -3.3389 -3.3389 -2.2214 -2.2214 -2.1396 -2.1396 -1.9921 -1.9921 -1.9295 -1.9295 -0.8289 -0.8289 0.0983 0.0983 0.1071 0.1071 0.5287 0.5287 0.6159 0.6159 0.6868 0.6868 0.7353 0.7353 0.9668 0.9668 1.1108 1.1108 1.9648 1.9648 1.9804 1.9804 2.1554 2.1554 2.1817 2.1817 2.4988 2.4988 2.6141 2.6141 2.6767 2.6767 2.7470 2.7470 2.7674 2.7674 5.5920 5.5920 5.6432 5.6432 6.0034 6.0034 8.9779 8.9779 8.9906 8.9906 9.6864 9.6864 9.6941 9.6941 9.7621 9.7621 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 0.9889 0.9889 0.6752 0.6752 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 ( 21900 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5379 -14.5379 -14.5083 -14.5083 -10.7878 -10.7878 -10.1935 -10.1935 -10.1469 -10.1469 -10.1264 -10.1264 -10.0581 -10.0581 -10.0450 -10.0450 -3.4368 -3.4368 -3.3289 -3.3289 -2.1716 -2.1716 -2.1107 -2.1107 -1.9485 -1.9485 -1.9413 -1.9413 -0.7817 -0.7817 -0.0276 -0.0276 0.1894 0.1894 0.4711 0.4711 0.6600 0.6600 0.6779 0.6779 0.7304 0.7304 0.9437 0.9437 1.0475 1.0475 1.9714 1.9714 2.0295 2.0295 2.0684 2.0684 2.1702 2.1702 2.4398 2.4398 2.5111 2.5111 2.5960 2.5960 2.6668 2.6668 2.8346 2.8346 5.5409 5.5409 5.7159 5.7159 6.0601 6.0601 8.6104 8.6104 9.1612 9.1612 9.7809 9.7809 9.8115 9.8115 10.0722 10.0722 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 0.9997 0.9997 0.0098 0.0098 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 ( 21895 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5259 -14.5259 -14.5157 -14.5157 -10.7741 -10.7741 -10.2280 -10.2280 -10.1595 -10.1595 -10.1379 -10.1379 -10.0621 -10.0621 -10.0334 -10.0334 -3.3532 -3.3532 -3.3185 -3.3185 -2.0443 -2.0443 -1.9600 -1.9600 -1.9183 -1.9183 -1.8799 -1.8799 -0.6006 -0.6006 -0.1216 -0.1216 0.0952 0.0952 0.3034 0.3034 0.5298 0.5298 0.6338 0.6338 0.6856 0.6856 0.9694 0.9694 1.1185 1.1185 1.8842 1.8842 1.9139 1.9139 1.9809 1.9809 2.1212 2.1212 2.2869 2.2869 2.4380 2.4380 2.4649 2.4649 2.5344 2.5344 2.7321 2.7321 5.5943 5.5943 5.7669 5.7669 6.1293 6.1293 8.4719 8.4719 9.0090 9.0090 10.4968 10.4968 10.5322 10.5322 10.8315 10.8318 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 0.9870 0.9870 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 k = 0.0000 0.2887-0.4082 ( 21937 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5290 -14.5290 -14.5142 -14.5142 -10.7776 -10.7776 -10.2127 -10.2127 -10.1686 -10.1686 -10.1330 -10.1330 -10.0643 -10.0643 -10.0263 -10.0263 -3.3802 -3.3802 -3.3240 -3.3240 -2.0933 -2.0933 -1.9823 -1.9823 -1.9606 -1.9606 -1.8936 -1.8936 -0.6544 -0.6544 -0.0322 -0.0322 0.0311 0.0311 0.3985 0.3985 0.5372 0.5372 0.6466 0.6466 0.7125 0.7125 0.9221 0.9221 1.1684 1.1684 1.8758 1.8758 1.9647 1.9647 2.0397 2.0397 2.1225 2.1225 2.2805 2.2805 2.4969 2.4969 2.5678 2.5678 2.6402 2.6402 2.6580 2.6580 5.6453 5.6453 5.6998 5.6998 6.0793 6.0793 8.7544 8.7544 8.8554 8.8554 10.2200 10.2200 10.4461 10.4461 10.5207 10.5207 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 0.6407 0.6407 0.0313 0.0313 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 ( 21890 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5220 -14.5220 -14.5212 -14.5212 -10.7767 -10.7767 -10.1925 -10.1925 -10.1684 -10.1684 -10.1682 -10.1682 -10.0626 -10.0626 -10.0140 -10.0140 -3.3639 -3.3639 -3.3437 -3.3437 -2.0982 -2.0982 -2.0208 -2.0208 -1.9040 -1.9040 -1.8907 -1.8907 -0.6595 -0.6595 0.0294 0.0294 0.0328 0.0328 0.3339 0.3339 0.4604 0.4604 0.6408 0.6408 0.6609 0.6609 1.0512 1.0512 1.2281 1.2281 1.7944 1.7944 1.8736 1.8736 1.8787 1.8787 2.2445 2.2445 2.4407 2.4407 2.5396 2.5396 2.5765 2.5765 2.6084 2.6084 2.6542 2.6542 5.6127 5.6127 5.7114 5.7114 6.0680 6.0680 8.8523 8.8523 8.8863 8.8863 10.3937 10.3937 10.5264 10.5264 10.5517 10.5521 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 0.9515 0.9515 0.0136 0.0136 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 ( 21895 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5259 -14.5259 -14.5157 -14.5157 -10.7741 -10.7741 -10.2280 -10.2280 -10.1595 -10.1595 -10.1379 -10.1379 -10.0621 -10.0621 -10.0334 -10.0334 -3.3532 -3.3532 -3.3185 -3.3185 -2.0443 -2.0443 -1.9600 -1.9600 -1.9183 -1.9183 -1.8799 -1.8799 -0.6006 -0.6006 -0.1216 -0.1216 0.0952 0.0952 0.3034 0.3034 0.5297 0.5297 0.6338 0.6338 0.6856 0.6856 0.9694 0.9694 1.1185 1.1185 1.8842 1.8842 1.9139 1.9139 1.9809 1.9809 2.1212 2.1212 2.2869 2.2869 2.4380 2.4380 2.4649 2.4649 2.5344 2.5344 2.7321 2.7321 5.5943 5.5943 5.7669 5.7669 6.1293 6.1293 8.4719 8.4719 9.0090 9.0090 10.4968 10.4969 10.5322 10.5322 10.8315 10.8316 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 0.9870 0.9870 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 k = 0.0000-0.5774-0.4082 ( 21860 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5270 -14.5270 -14.5129 -14.5129 -10.7727 -10.7727 -10.2361 -10.2361 -10.1579 -10.1579 -10.1233 -10.1233 -10.0670 -10.0670 -10.0506 -10.0506 -3.3382 -3.3382 -3.3001 -3.3001 -2.0188 -2.0188 -1.9028 -1.9028 -1.8861 -1.8861 -1.8594 -1.8594 -0.5744 -0.5744 -0.1617 -0.1617 0.1345 0.1345 0.2025 0.2025 0.5519 0.5519 0.6562 0.6562 0.7149 0.7149 0.8803 0.8803 1.0876 1.0876 1.7936 1.7936 1.8714 1.8714 2.0640 2.0640 2.0742 2.0742 2.3200 2.3200 2.3309 2.3309 2.3981 2.3981 2.4080 2.4080 2.8227 2.8227 5.5002 5.5002 5.8548 5.8548 6.2101 6.2101 8.1598 8.1598 9.1653 9.1653 10.5371 10.5374 10.5505 10.5505 10.9295 10.9295 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 ( 21895 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5259 -14.5259 -14.5157 -14.5157 -10.7741 -10.7741 -10.2280 -10.2280 -10.1595 -10.1595 -10.1379 -10.1379 -10.0621 -10.0621 -10.0334 -10.0334 -3.3532 -3.3532 -3.3185 -3.3185 -2.0443 -2.0443 -1.9600 -1.9600 -1.9183 -1.9183 -1.8799 -1.8799 -0.6006 -0.6006 -0.1216 -0.1216 0.0952 0.0952 0.3034 0.3034 0.5298 0.5298 0.6338 0.6338 0.6856 0.6856 0.9694 0.9694 1.1185 1.1185 1.8842 1.8842 1.9139 1.9139 1.9809 1.9809 2.1212 2.1212 2.2869 2.2869 2.4380 2.4380 2.4649 2.4649 2.5344 2.5344 2.7321 2.7321 5.5943 5.5943 5.7669 5.7669 6.1293 6.1293 8.4719 8.4719 9.0090 9.0090 10.4968 10.4968 10.5322 10.5322 10.8316 10.8318 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 0.9870 0.9870 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 k = 0.2500-0.7217 0.4082 ( 21937 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5290 -14.5290 -14.5142 -14.5142 -10.7776 -10.7776 -10.2127 -10.2127 -10.1686 -10.1686 -10.1330 -10.1330 -10.0643 -10.0643 -10.0263 -10.0263 -3.3802 -3.3802 -3.3240 -3.3240 -2.0933 -2.0933 -1.9823 -1.9823 -1.9606 -1.9606 -1.8936 -1.8936 -0.6544 -0.6544 -0.0322 -0.0322 0.0311 0.0311 0.3985 0.3985 0.5372 0.5372 0.6466 0.6466 0.7125 0.7125 0.9221 0.9221 1.1684 1.1684 1.8758 1.8758 1.9647 1.9647 2.0397 2.0397 2.1225 2.1225 2.2805 2.2805 2.4969 2.4969 2.5678 2.5678 2.6402 2.6402 2.6580 2.6580 5.6453 5.6453 5.6998 5.6998 6.0793 6.0793 8.7544 8.7544 8.8554 8.8554 10.2200 10.2200 10.4461 10.5192 10.5207 10.7227 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 0.6405 0.6405 0.0314 0.0314 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 ( 21936 PWs) bands (ev): -69.5398 -69.5398 -40.9507 -40.9507 -31.1942 -31.1942 -31.1942 -31.1942 -14.5200 -14.5200 -14.5199 -14.5199 -10.7696 -10.7696 -10.2465 -10.2465 -10.1514 -10.1514 -10.1409 -10.1409 -10.0554 -10.0554 -10.0436 -10.0436 -3.3242 -3.3242 -3.3135 -3.3135 -1.9645 -1.9645 -1.9504 -1.9504 -1.9008 -1.9008 -1.8618 -1.8618 -0.5257 -0.5257 -0.1878 -0.1878 0.0881 0.0881 0.3242 0.3242 0.3679 0.3679 0.6219 0.6219 0.7794 0.7794 1.0001 1.0001 1.0070 1.0070 1.9439 1.9439 1.9592 1.9592 2.0321 2.0321 2.0330 2.0330 2.1509 2.1509 2.3498 2.3498 2.3515 2.3515 2.6139 2.6139 2.6433 2.6433 5.6436 5.6436 5.7536 5.7536 6.1651 6.1651 8.3911 8.3911 8.9477 8.9477 10.9164 10.9165 10.9260 10.9260 11.1232 11.1234 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 0.6687 0.6687 0.0006 0.0006 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 5.6532 ev ! total energy = -445.68631673 Ry Harris-Foulkes estimate = -445.68631673 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.39189410 Ry hartree contribution = 108.57263443 Ry xc contribution = -117.88062805 Ry ewald contribution = -269.98574043 Ry smearing contrib. (-TS) = -0.00068859 Ry convergence has been achieved in 9 iterations Writing output data file Cs2WCl6.save init_run : 3.40s CPU 3.58s WALL ( 1 calls) electrons : 98.22s CPU 98.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.71s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 82.26s CPU 82.87s WALL ( 10 calls) sum_band : 12.87s CPU 12.95s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.13s WALL ( 10 calls) newd : 2.99s CPU 3.03s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 273 calls) cegterg : 76.89s CPU 77.41s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.10s WALL ( 130 calls) addusdens : 0.83s CPU 0.84s WALL ( 10 calls) Called by *egterg: h_psi : 57.21s CPU 57.66s WALL ( 726 calls) s_psi : 2.89s CPU 2.93s WALL ( 726 calls) g_psi : 0.06s CPU 0.07s WALL ( 583 calls) cdiaghg : 12.07s CPU 12.07s WALL ( 700 calls) cegterg:over : 2.43s CPU 2.36s WALL ( 583 calls) cegterg:upda : 2.22s CPU 2.29s WALL ( 583 calls) cegterg:last : 0.72s CPU 0.70s WALL ( 130 calls) cdiaghg:chol : 0.55s CPU 0.55s WALL ( 700 calls) cdiaghg:inve : 0.35s CPU 0.37s WALL ( 700 calls) cdiaghg:para : 0.74s CPU 0.73s WALL ( 1400 calls) Called by h_psi: h_psi:vloc : 49.12s CPU 49.61s WALL ( 726 calls) h_psi:vnl : 7.98s CPU 7.95s WALL ( 726 calls) add_vuspsi : 4.46s CPU 4.42s WALL ( 726 calls) General routines calbec : 4.75s CPU 4.75s WALL ( 856 calls) fft : 0.34s CPU 0.34s WALL ( 304 calls) ffts : 0.07s CPU 0.07s WALL ( 80 calls) fftw : 55.45s CPU 55.84s WALL ( 145424 calls) interpolate : 0.16s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 25.69s CPU 25.83s WALL ( 145808 calls) PWSCF : 1m47.75s CPU 1m51.07s WALL This run was terminated on: 8: 0:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=