Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:58:53 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 57 57 15 2413 2413 344 Max 58 58 16 2419 2419 348 Sum 4105 4105 1135 173919 173919 24933 bravais-lattice index = 14 lattice parameter (alat) = 13.6550 a.u. unit-cell volume = 1800.3698 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 13.655017 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 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) Ti 12.00 47.86700 Ti( 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: 173919 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 620, 86) NL pseudopotentials 1.71 Mb ( 310, 362) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2417) G-vector shells 0.01 Mb ( 829) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.25 Mb ( 620, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.95 Mb ( 362, 2, 86) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 71.81164, renormalised to 72.00000 Starting wfc are 68 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 5.9 secs per-process dynamical memory: 105.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.83E-04, avg # of iterations = 1.4 total cpu time spent up to now is 26.5 secs total energy = -402.75279387 Ry Harris-Foulkes estimate = -403.29171663 Ry estimated scf accuracy < 0.69878290 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-04, avg # of iterations = 3.1 total cpu time spent up to now is 37.0 secs total energy = -400.34886695 Ry Harris-Foulkes estimate = -404.32142000 Ry estimated scf accuracy < 25.00748938 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-04, avg # of iterations = 3.0 total cpu time spent up to now is 46.3 secs total energy = -403.11538267 Ry Harris-Foulkes estimate = -403.19046508 Ry estimated scf accuracy < 0.47101207 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.3 secs total energy = -403.11124483 Ry Harris-Foulkes estimate = -403.13253715 Ry estimated scf accuracy < 0.19088882 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 60.4 secs total energy = -403.09470002 Ry Harris-Foulkes estimate = -403.11430171 Ry estimated scf accuracy < 0.10104324 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.1 total cpu time spent up to now is 67.8 secs total energy = -403.09490603 Ry Harris-Foulkes estimate = -403.09946725 Ry estimated scf accuracy < 0.01814437 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 4.1 total cpu time spent up to now is 76.0 secs total energy = -403.09652599 Ry Harris-Foulkes estimate = -403.09668213 Ry estimated scf accuracy < 0.00040815 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.67E-07, avg # of iterations = 7.2 total cpu time spent up to now is 86.8 secs total energy = -403.09664980 Ry Harris-Foulkes estimate = -403.09668440 Ry estimated scf accuracy < 0.00016719 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 1.3 total cpu time spent up to now is 93.9 secs total energy = -403.09665960 Ry Harris-Foulkes estimate = -403.09666264 Ry estimated scf accuracy < 0.00001093 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-08, avg # of iterations = 2.8 total cpu time spent up to now is 102.0 secs total energy = -403.09666167 Ry Harris-Foulkes estimate = -403.09666172 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 4.0 total cpu time spent up to now is 113.6 secs total energy = -403.09666176 Ry Harris-Foulkes estimate = -403.09666183 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 121.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21883 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9238 -14.9238 -14.8784 -14.8784 -10.9486 -10.9486 -10.3557 -10.3557 -10.3493 -10.3493 -10.3493 -10.3493 -10.2660 -10.2660 -10.2660 -10.2660 -3.9003 -3.9003 -3.7295 -3.7295 -2.6570 -2.6570 -2.6570 -2.6570 -2.3724 -2.3724 -2.3724 -2.3724 -0.7552 -0.7552 0.4741 0.4741 0.4741 0.4741 0.5157 0.5157 0.5537 0.5537 0.5905 0.5905 0.5905 0.5905 0.7629 0.7629 0.7629 0.7629 1.8008 1.8008 1.8008 1.8008 1.8587 1.8587 2.2727 2.2727 2.4546 2.4546 2.4546 2.4546 2.5301 2.5301 2.5975 2.5975 2.5975 2.5975 4.9608 4.9608 4.9608 4.9608 4.9729 4.9729 7.1130 7.1130 7.1130 7.1130 8.8898 8.8898 8.9644 8.9644 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 0.0000 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 ( 21776 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9149 -14.9149 -14.8830 -14.8830 -10.9359 -10.9359 -10.3968 -10.3968 -10.3428 -10.3428 -10.3390 -10.3390 -10.2805 -10.2805 -10.2799 -10.2799 -3.8292 -3.8292 -3.7101 -3.7101 -2.5751 -2.5751 -2.4968 -2.4968 -2.3632 -2.3632 -2.3001 -2.3001 -0.6003 -0.6003 0.3489 0.3489 0.3595 0.3595 0.3683 0.3683 0.4733 0.4733 0.6175 0.6175 0.7004 0.7004 0.7178 0.7178 0.7350 0.7350 1.6962 1.6962 1.7128 1.7128 1.8902 1.8902 1.9868 1.9868 2.2952 2.2952 2.3902 2.3902 2.4137 2.4137 2.4849 2.4849 2.5015 2.5015 4.9711 4.9711 5.0042 5.0042 5.0192 5.0192 7.0154 7.0154 7.0171 7.0171 9.3339 9.3365 9.5308 9.5315 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 0.0000 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 ( 21710 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.8970 -14.8970 -14.8965 -14.8965 -10.9203 -10.9203 -10.4445 -10.4445 -10.3199 -10.3199 -10.3151 -10.3151 -10.3075 -10.3075 -10.3072 -10.3072 -3.7323 -3.7323 -3.7165 -3.7165 -2.4507 -2.4507 -2.3931 -2.3931 -2.2661 -2.2661 -2.2625 -2.2625 -0.4303 -0.4303 0.1740 0.1740 0.2814 0.2814 0.2996 0.2996 0.3302 0.3302 0.5722 0.5722 0.6313 0.6313 0.8112 0.8112 0.8218 0.8218 1.5722 1.5722 1.6064 1.6064 1.6076 1.6076 1.9796 1.9796 2.2454 2.2454 2.2764 2.2764 2.3481 2.3481 2.3544 2.3544 2.3877 2.3877 4.9772 4.9772 5.0397 5.0397 5.0583 5.0583 6.9345 6.9345 6.9375 6.9375 10.0821 10.0822 10.2198 10.2204 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 0.0000 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 ( 21776 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9149 -14.9149 -14.8830 -14.8830 -10.9359 -10.9359 -10.3968 -10.3968 -10.3428 -10.3428 -10.3390 -10.3390 -10.2805 -10.2805 -10.2799 -10.2799 -3.8292 -3.8292 -3.7101 -3.7101 -2.5751 -2.5751 -2.4968 -2.4968 -2.3632 -2.3632 -2.3001 -2.3001 -0.6003 -0.6003 0.3489 0.3489 0.3595 0.3595 0.3683 0.3683 0.4733 0.4733 0.6175 0.6175 0.7004 0.7004 0.7178 0.7178 0.7350 0.7350 1.6962 1.6962 1.7128 1.7128 1.8902 1.8902 1.9868 1.9868 2.2952 2.2952 2.3902 2.3902 2.4137 2.4137 2.4849 2.4849 2.5015 2.5015 4.9711 4.9711 5.0042 5.0042 5.0192 5.0192 7.0154 7.0154 7.0171 7.0171 9.3335 9.3352 9.5311 9.5315 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 0.0000 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 ( 21755 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9131 -14.9131 -14.8832 -14.8832 -10.9328 -10.9328 -10.3686 -10.3686 -10.3615 -10.3615 -10.3589 -10.3589 -10.3037 -10.3037 -10.2627 -10.2627 -3.8077 -3.8077 -3.6994 -3.6994 -2.5303 -2.5303 -2.4676 -2.4676 -2.3195 -2.3195 -2.3077 -2.3077 -0.5503 -0.5503 0.2065 0.2065 0.3880 0.3880 0.4766 0.4766 0.5336 0.5336 0.5496 0.5496 0.6245 0.6245 0.6637 0.6637 0.7205 0.7205 1.7009 1.7009 1.7633 1.7633 1.8011 1.8011 1.9810 1.9810 2.2273 2.2273 2.2839 2.2839 2.3360 2.3360 2.4054 2.4054 2.5684 2.5684 4.9133 4.9133 5.0518 5.0518 5.0708 5.0708 6.8251 6.8251 7.1105 7.1105 9.4482 9.4482 9.4684 9.4684 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 0.0000 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 ( 21764 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9012 -14.9012 -14.8908 -14.8908 -10.9176 -10.9176 -10.4282 -10.4282 -10.3530 -10.3530 -10.3384 -10.3384 -10.3162 -10.3162 -10.2742 -10.2742 -3.7243 -3.7243 -3.6886 -3.6886 -2.4068 -2.4068 -2.3246 -2.3246 -2.2850 -2.2850 -2.2466 -2.2466 -0.3578 -0.3578 0.0781 0.0781 0.2423 0.2423 0.3533 0.3533 0.4730 0.4730 0.4967 0.4967 0.5905 0.5905 0.7008 0.7008 0.7446 0.7446 1.6135 1.6135 1.6723 1.6723 1.7505 1.7505 1.8560 1.8560 2.0811 2.0811 2.1967 2.1967 2.2147 2.2147 2.2768 2.2768 2.4664 2.4664 4.9464 4.9464 5.0749 5.0749 5.1070 5.1070 6.7280 6.7280 7.0197 7.0197 10.1344 10.1345 10.1843 10.1843 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 0.0000 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 ( 21745 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9042 -14.9042 -14.8892 -14.8892 -10.9215 -10.9215 -10.4264 -10.4264 -10.3595 -10.3595 -10.3205 -10.3205 -10.3042 -10.3042 -10.2823 -10.2823 -3.7507 -3.7507 -3.6946 -3.6946 -2.4514 -2.4514 -2.3461 -2.3461 -2.3293 -2.3293 -2.2607 -2.2607 -0.4153 -0.4153 0.1199 0.1199 0.2977 0.2977 0.3424 0.3424 0.4879 0.4879 0.5711 0.5711 0.5995 0.5995 0.6099 0.6099 0.8164 0.8164 1.6100 1.6100 1.6978 1.6978 1.8359 1.8359 1.8590 1.8590 2.0754 2.0754 2.2624 2.2624 2.3096 2.3096 2.3830 2.3830 2.3942 2.3942 5.0058 5.0058 5.0254 5.0254 5.0630 5.0630 6.8961 6.8961 6.9315 6.9315 9.8374 9.8374 10.1105 10.1106 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 0.0000 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 ( 21710 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.8970 -14.8970 -14.8965 -14.8965 -10.9203 -10.9203 -10.4445 -10.4445 -10.3199 -10.3199 -10.3151 -10.3151 -10.3075 -10.3075 -10.3072 -10.3072 -3.7323 -3.7323 -3.7165 -3.7165 -2.4507 -2.4507 -2.3931 -2.3931 -2.2661 -2.2661 -2.2625 -2.2625 -0.4303 -0.4303 0.1740 0.1740 0.2814 0.2814 0.2996 0.2996 0.3302 0.3302 0.5722 0.5722 0.6313 0.6313 0.8112 0.8112 0.8218 0.8218 1.5722 1.5722 1.6064 1.6064 1.6076 1.6076 1.9796 1.9796 2.2454 2.2454 2.2764 2.2764 2.3481 2.3481 2.3544 2.3544 2.3877 2.3877 4.9772 4.9772 5.0397 5.0397 5.0583 5.0583 6.9345 6.9345 6.9375 6.9375 10.0821 10.0821 10.2195 10.2203 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 0.0000 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 ( 21764 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9012 -14.9012 -14.8908 -14.8908 -10.9176 -10.9176 -10.4282 -10.4282 -10.3530 -10.3530 -10.3384 -10.3384 -10.3162 -10.3162 -10.2742 -10.2742 -3.7243 -3.7243 -3.6886 -3.6886 -2.4068 -2.4068 -2.3246 -2.3246 -2.2850 -2.2850 -2.2466 -2.2466 -0.3578 -0.3578 0.0781 0.0781 0.2423 0.2423 0.3533 0.3533 0.4730 0.4730 0.4967 0.4967 0.5905 0.5905 0.7008 0.7008 0.7446 0.7446 1.6135 1.6135 1.6723 1.6723 1.7505 1.7505 1.8560 1.8560 2.0811 2.0811 2.1967 2.1967 2.2147 2.2147 2.2768 2.2768 2.4664 2.4664 4.9464 4.9464 5.0749 5.0749 5.1070 5.1070 6.7280 6.7280 7.0197 7.0197 10.1344 10.1344 10.1843 10.1843 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 0.0000 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 ( 21732 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9024 -14.9024 -14.8880 -14.8880 -10.9161 -10.9161 -10.3791 -10.3791 -10.3716 -10.3716 -10.3685 -10.3685 -10.3464 -10.3464 -10.2594 -10.2594 -3.7109 -3.7109 -3.6687 -3.6687 -2.3893 -2.3893 -2.2669 -2.2669 -2.2426 -2.2426 -2.2315 -2.2315 -0.3263 -0.3263 0.0755 0.0755 0.1067 0.1067 0.4726 0.4726 0.4852 0.4852 0.5349 0.5349 0.5419 0.5419 0.6029 0.6029 0.7273 0.7273 1.5803 1.5803 1.5968 1.5968 1.7999 1.7999 1.8041 1.8041 2.0640 2.0640 2.1176 2.1176 2.1322 2.1322 2.1785 2.1785 2.5560 2.5560 4.8699 4.8699 5.1331 5.1331 5.1616 5.1616 6.5391 6.5391 7.1080 7.1080 10.2042 10.2042 10.2298 10.2298 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 0.0000 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 ( 21764 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9012 -14.9012 -14.8908 -14.8908 -10.9176 -10.9176 -10.4282 -10.4282 -10.3530 -10.3530 -10.3384 -10.3384 -10.3162 -10.3162 -10.2742 -10.2742 -3.7243 -3.7243 -3.6886 -3.6886 -2.4068 -2.4068 -2.3246 -2.3246 -2.2850 -2.2850 -2.2466 -2.2466 -0.3578 -0.3578 0.0781 0.0781 0.2423 0.2423 0.3533 0.3533 0.4730 0.4730 0.4967 0.4967 0.5905 0.5905 0.7008 0.7008 0.7446 0.7446 1.6135 1.6135 1.6723 1.6723 1.7505 1.7505 1.8560 1.8560 2.0811 2.0811 2.1967 2.1967 2.2147 2.2147 2.2768 2.2768 2.4664 2.4664 4.9464 4.9464 5.0749 5.0749 5.1070 5.1070 6.7280 6.7280 7.0197 7.0197 10.1344 10.1345 10.1843 10.1843 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 0.0000 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 ( 21745 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.9042 -14.9042 -14.8892 -14.8892 -10.9215 -10.9215 -10.4264 -10.4264 -10.3595 -10.3595 -10.3205 -10.3205 -10.3042 -10.3042 -10.2823 -10.2823 -3.7507 -3.7507 -3.6946 -3.6946 -2.4514 -2.4514 -2.3461 -2.3461 -2.3293 -2.3293 -2.2607 -2.2607 -0.4153 -0.4153 0.1199 0.1199 0.2977 0.2977 0.3424 0.3424 0.4879 0.4879 0.5711 0.5711 0.5995 0.5995 0.6099 0.6099 0.8164 0.8164 1.6100 1.6100 1.6978 1.6978 1.8359 1.8359 1.8590 1.8590 2.0754 2.0754 2.2624 2.2624 2.3096 2.3096 2.3830 2.3830 2.3942 2.3942 5.0058 5.0058 5.0254 5.0254 5.0630 5.0630 6.8961 6.8961 6.9315 6.9315 9.8374 9.8374 10.1105 10.1105 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 0.0000 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 ( 21756 PWs) bands (ev): -54.3237 -54.3237 -30.9439 -30.9439 -30.2851 -30.2851 -30.2851 -30.2851 -14.8952 -14.8952 -14.8952 -14.8952 -10.9126 -10.9126 -10.4331 -10.4331 -10.3604 -10.3604 -10.3561 -10.3561 -10.2894 -10.2894 -10.2892 -10.2892 -3.6945 -3.6945 -3.6845 -3.6845 -2.3296 -2.3296 -2.3157 -2.3157 -2.2654 -2.2654 -2.2313 -2.2313 -0.2682 -0.2682 0.0122 0.0122 0.2684 0.2684 0.3020 0.3020 0.3745 0.3745 0.5829 0.5829 0.6065 0.6065 0.6068 0.6068 0.6973 0.6973 1.6736 1.6736 1.6881 1.6881 1.7743 1.7743 1.8471 1.8471 1.9277 1.9277 2.0831 2.0831 2.1335 2.1335 2.3469 2.3469 2.3765 2.3765 4.9991 4.9991 5.0192 5.0192 5.1486 5.1486 6.6804 6.6804 6.9863 6.9863 10.5289 10.5289 10.5329 10.5330 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 0.0000 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 4.4748 ev ! total energy = -403.09666179 Ry Harris-Foulkes estimate = -403.09666179 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -159.56688916 Ry hartree contribution = 104.04283925 Ry xc contribution = -92.03560304 Ry ewald contribution = -255.53700884 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2TiCl6.save init_run : 2.92s CPU 3.07s WALL ( 1 calls) electrons : 114.06s CPU 115.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.43s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 95.48s CPU 96.35s WALL ( 13 calls) sum_band : 15.09s CPU 15.26s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.13s WALL ( 13 calls) newd : 3.48s CPU 3.50s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.39s WALL ( 351 calls) cegterg : 88.68s CPU 89.40s WALL ( 169 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.23s WALL ( 169 calls) addusdens : 0.43s CPU 0.44s WALL ( 13 calls) Called by *egterg: h_psi : 69.24s CPU 70.03s WALL ( 684 calls) s_psi : 3.23s CPU 3.29s WALL ( 684 calls) g_psi : 0.07s CPU 0.09s WALL ( 502 calls) cdiaghg : 10.20s CPU 10.22s WALL ( 658 calls) cegterg:over : 2.69s CPU 2.73s WALL ( 502 calls) cegterg:upda : 2.26s CPU 2.22s WALL ( 502 calls) cegterg:last : 1.02s CPU 1.02s WALL ( 182 calls) cdiaghg:chol : 0.49s CPU 0.47s WALL ( 658 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 658 calls) cdiaghg:para : 0.58s CPU 0.61s WALL ( 1316 calls) Called by h_psi: h_psi:vloc : 59.86s CPU 60.62s WALL ( 684 calls) h_psi:vnl : 9.25s CPU 9.28s WALL ( 684 calls) add_vuspsi : 5.14s CPU 5.14s WALL ( 684 calls) General routines calbec : 5.62s CPU 5.66s WALL ( 853 calls) fft : 0.20s CPU 0.20s WALL ( 249 calls) fftw : 67.90s CPU 68.79s WALL ( 178724 calls) Parallel routines fft_scatter : 31.26s CPU 31.76s WALL ( 178973 calls) PWSCF : 2m 2.03s CPU 2m 6.08s WALL This run was terminated on: 8: 0:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=