Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:19 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 85 84 22 4635 4541 624 Max 86 85 23 4642 4559 629 Sum 6157 6067 1627 333933 327603 45059 bravais-lattice index = 14 lattice parameter (alat) = 16.5918 a.u. unit-cell volume = 3387.9267 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 16.591794 celldm(2)= 1.000000 celldm(3)= 0.856492 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.856492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.167553 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3891844), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.3891844), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.3891844), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.3891844), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 333933 G-vectors FFT dimensions: ( 96, 96, 81) Smooth grid: 327603 G-vectors FFT dimensions: ( 96, 96, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 1142, 80) NL pseudopotentials 3.49 Mb ( 571, 400) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 4637) G-vector shells 0.02 Mb ( 2302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.58 Mb ( 1142, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.98 Mb ( 400, 2, 80) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 65.77086, renormalised to 66.00000 Starting wfc are 76 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.7 secs per-process dynamical memory: 94.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 total cpu time spent up to now is 12.7 secs total energy = -299.51634202 Ry Harris-Foulkes estimate = -302.69508900 Ry estimated scf accuracy < 3.78674973 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-03, avg # of iterations = 6.0 total cpu time spent up to now is 21.9 secs total energy = -296.10290261 Ry Harris-Foulkes estimate = -307.89528428 Ry estimated scf accuracy < 44.97275239 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-03, avg # of iterations = 6.1 total cpu time spent up to now is 31.7 secs total energy = -301.71417317 Ry Harris-Foulkes estimate = -301.93388026 Ry estimated scf accuracy < 1.04300423 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 1.4 total cpu time spent up to now is 37.9 secs total energy = -301.60038061 Ry Harris-Foulkes estimate = -301.74394554 Ry estimated scf accuracy < 0.56298186 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-04, avg # of iterations = 1.1 total cpu time spent up to now is 44.0 secs total energy = -301.53868392 Ry Harris-Foulkes estimate = -301.62173095 Ry estimated scf accuracy < 0.20574266 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 4.6 total cpu time spent up to now is 52.1 secs total energy = -301.60678777 Ry Harris-Foulkes estimate = -301.60912406 Ry estimated scf accuracy < 0.05889795 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-05, avg # of iterations = 5.6 total cpu time spent up to now is 59.1 secs total energy = -301.59757382 Ry Harris-Foulkes estimate = -301.60773680 Ry estimated scf accuracy < 0.05175451 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-05, avg # of iterations = 3.0 total cpu time spent up to now is 65.9 secs total energy = -301.59989730 Ry Harris-Foulkes estimate = -301.60172500 Ry estimated scf accuracy < 0.00479963 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.27E-06, avg # of iterations = 12.7 total cpu time spent up to now is 76.6 secs total energy = -301.60246174 Ry Harris-Foulkes estimate = -301.60272475 Ry estimated scf accuracy < 0.00298728 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 1.0 total cpu time spent up to now is 82.8 secs total energy = -301.60188494 Ry Harris-Foulkes estimate = -301.60249503 Ry estimated scf accuracy < 0.00229721 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 4.0 total cpu time spent up to now is 90.0 secs total energy = -301.60225986 Ry Harris-Foulkes estimate = -301.60238354 Ry estimated scf accuracy < 0.00060912 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 2.1 total cpu time spent up to now is 96.4 secs total energy = -301.60223654 Ry Harris-Foulkes estimate = -301.60230266 Ry estimated scf accuracy < 0.00023876 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-07, avg # of iterations = 4.0 total cpu time spent up to now is 104.1 secs total energy = -301.60229664 Ry Harris-Foulkes estimate = -301.60230100 Ry estimated scf accuracy < 0.00001436 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.9 total cpu time spent up to now is 113.2 secs total energy = -301.60230047 Ry Harris-Foulkes estimate = -301.60230152 Ry estimated scf accuracy < 0.00000302 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 3.4 total cpu time spent up to now is 121.1 secs total energy = -301.60230115 Ry Harris-Foulkes estimate = -301.60230120 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 4.0 total cpu time spent up to now is 130.3 secs total energy = -301.60230120 Ry Harris-Foulkes estimate = -301.60230121 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-11, avg # of iterations = 1.3 total cpu time spent up to now is 136.5 secs total energy = -301.60230120 Ry Harris-Foulkes estimate = -301.60230120 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 4.4 total cpu time spent up to now is 144.3 secs total energy = -301.60230121 Ry Harris-Foulkes estimate = -301.60230121 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 1.0 total cpu time spent up to now is 150.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 41003 PWs) bands (ev): -17.9695 -17.9695 -17.8289 -17.8289 -17.7611 -17.7611 -17.7609 -17.7609 -17.7114 -17.7114 -17.7113 -17.7113 -12.2012 -12.2012 -12.1546 -12.1546 -6.8199 -6.8199 -6.8124 -6.8124 -6.7158 -6.7158 -6.5152 -6.5152 -6.4646 -6.4646 -6.3571 -6.3571 -5.5632 -5.5632 -5.4963 -5.4963 -5.4322 -5.4322 -5.4256 -5.4256 -5.2376 -5.2376 -5.1156 -5.1156 -5.0892 -5.0892 -4.9509 -4.9509 -4.8761 -4.8761 -4.7621 -4.7621 -4.7392 -4.7392 -4.6754 -4.6754 2.1729 2.1729 2.1940 2.1940 2.2313 2.2313 2.2566 2.2566 2.2708 2.2708 2.2822 2.2822 2.8722 2.8722 4.6648 4.6648 4.7886 4.7886 5.1408 5.1408 5.2607 5.2607 5.3181 5.3181 5.7415 5.7416 5.7538 5.7539 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 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 0.3892 ( 40924 PWs) bands (ev): -17.9353 -17.9353 -17.8650 -17.8650 -17.7488 -17.7488 -17.7486 -17.7486 -17.7239 -17.7239 -17.7237 -17.7237 -12.1868 -12.1868 -12.1636 -12.1636 -6.8060 -6.8060 -6.7658 -6.7658 -6.7570 -6.7570 -6.6002 -6.6002 -6.4466 -6.4466 -6.3566 -6.3566 -5.6310 -5.6310 -5.5279 -5.5279 -5.3273 -5.3273 -5.3090 -5.3090 -5.1838 -5.1838 -5.1422 -5.1422 -5.1093 -5.1093 -4.9148 -4.9148 -4.9127 -4.9127 -4.8208 -4.8208 -4.7292 -4.7292 -4.6961 -4.6961 2.1457 2.1457 2.1535 2.1535 2.1547 2.1547 2.1754 2.1754 2.1880 2.1880 2.2050 2.2050 3.3470 3.3470 4.0855 4.0855 4.9865 4.9865 5.3995 5.3995 5.4750 5.4750 5.5136 5.5136 5.7766 5.7766 5.7929 5.7929 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 0.0372 0.0372 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 0.3849-0.0000 ( 40949 PWs) bands (ev): -17.9675 -17.9675 -17.8283 -17.8283 -17.7632 -17.7632 -17.7618 -17.7618 -17.7113 -17.7113 -17.7112 -17.7112 -12.2012 -12.2012 -12.1542 -12.1542 -6.8220 -6.8220 -6.8112 -6.8112 -6.7075 -6.7075 -6.5201 -6.5201 -6.4534 -6.4534 -6.3719 -6.3719 -5.5706 -5.5706 -5.4837 -5.4837 -5.4377 -5.4377 -5.4221 -5.4221 -5.2257 -5.2257 -5.0993 -5.0993 -5.0869 -5.0869 -4.9377 -4.9377 -4.8634 -4.8634 -4.7957 -4.7957 -4.7660 -4.7660 -4.6786 -4.6786 2.1335 2.1335 2.1763 2.1763 2.1998 2.1998 2.2252 2.2252 2.2453 2.2453 2.2709 2.2709 3.3248 3.3248 4.1540 4.1540 4.7645 4.7645 5.0270 5.0270 5.2748 5.2748 5.3371 5.3371 5.4321 5.4321 5.5157 5.5157 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 0.0003 0.0003 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 0.3849 0.3892 ( 40946 PWs) bands (ev): -17.9337 -17.9337 -17.8641 -17.8641 -17.7503 -17.7503 -17.7492 -17.7492 -17.7243 -17.7243 -17.7240 -17.7240 -12.1868 -12.1868 -12.1634 -12.1634 -6.8020 -6.8020 -6.7639 -6.7639 -6.7491 -6.7491 -6.5939 -6.5939 -6.4545 -6.4545 -6.3670 -6.3670 -5.6175 -5.6175 -5.5122 -5.5122 -5.3228 -5.3228 -5.3175 -5.3175 -5.1716 -5.1716 -5.1479 -5.1479 -5.1044 -5.1044 -4.9126 -4.9126 -4.9091 -4.9091 -4.8382 -4.8382 -4.7590 -4.7590 -4.7095 -4.7095 2.1380 2.1380 2.1597 2.1597 2.1641 2.1641 2.1889 2.1889 2.2385 2.2385 2.2446 2.2446 3.6404 3.6404 4.2896 4.2896 4.3921 4.3921 4.9154 4.9154 5.2533 5.2533 5.3049 5.3049 5.5618 5.5618 5.6087 5.6088 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 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 = 0.3333 0.5774-0.0000 ( 40962 PWs) bands (ev): -17.9665 -17.9665 -17.8280 -17.8280 -17.7633 -17.7633 -17.7631 -17.7631 -17.7113 -17.7113 -17.7112 -17.7112 -12.2011 -12.2011 -12.1540 -12.1540 -6.8227 -6.8227 -6.8108 -6.8108 -6.7029 -6.7029 -6.5226 -6.5226 -6.4466 -6.4466 -6.3811 -6.3811 -5.5743 -5.5743 -5.4789 -5.4789 -5.4374 -5.4374 -5.4222 -5.4222 -5.2195 -5.2195 -5.0913 -5.0913 -5.0838 -5.0838 -4.9324 -4.9324 -4.8572 -4.8572 -4.8045 -4.8045 -4.7898 -4.7898 -4.6779 -4.6779 2.1276 2.1276 2.1721 2.1721 2.1784 2.1784 2.2204 2.2204 2.2308 2.2308 2.2440 2.2440 3.8567 3.8567 3.9063 3.9063 4.2494 4.2494 4.9796 4.9796 5.3528 5.3528 5.3604 5.3605 5.4875 5.4875 5.5031 5.5031 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 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 = 0.3333 0.5774 0.3892 ( 40920 PWs) bands (ev): -17.9328 -17.9328 -17.8636 -17.8636 -17.7504 -17.7504 -17.7502 -17.7502 -17.7244 -17.7244 -17.7243 -17.7243 -12.1868 -12.1868 -12.1633 -12.1633 -6.7997 -6.7997 -6.7624 -6.7624 -6.7452 -6.7452 -6.5908 -6.5908 -6.4588 -6.4588 -6.3727 -6.3727 -5.6111 -5.6111 -5.5032 -5.5032 -5.3219 -5.3219 -5.3203 -5.3203 -5.1653 -5.1653 -5.1528 -5.1528 -5.1013 -5.1013 -4.9137 -4.9137 -4.9055 -4.9055 -4.8427 -4.8427 -4.7781 -4.7781 -4.7150 -4.7150 2.1378 2.1378 2.1477 2.1477 2.1898 2.1898 2.2023 2.2023 2.2306 2.2306 2.2697 2.2697 4.0447 4.0447 4.0832 4.0832 4.5760 4.5760 4.6734 4.6734 4.6865 4.6865 4.9413 4.9413 5.9094 5.9094 5.9097 5.9097 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 0.4373 0.4373 0.0438 0.0438 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 =-0.3333-0.5774 0.3892 ( 40920 PWs) bands (ev): -17.9328 -17.9328 -17.8636 -17.8636 -17.7504 -17.7504 -17.7502 -17.7502 -17.7244 -17.7244 -17.7243 -17.7243 -12.1868 -12.1868 -12.1633 -12.1633 -6.7997 -6.7997 -6.7624 -6.7624 -6.7452 -6.7452 -6.5908 -6.5908 -6.4588 -6.4588 -6.3727 -6.3727 -5.6111 -5.6111 -5.5032 -5.5032 -5.3219 -5.3219 -5.3203 -5.3203 -5.1653 -5.1653 -5.1528 -5.1528 -5.1013 -5.1013 -4.9137 -4.9137 -4.9055 -4.9055 -4.8427 -4.8427 -4.7781 -4.7781 -4.7150 -4.7150 2.1379 2.1379 2.1478 2.1478 2.1897 2.1897 2.2022 2.2022 2.2307 2.2307 2.2696 2.2696 4.0447 4.0447 4.0832 4.0832 4.5760 4.5760 4.6734 4.6734 4.6865 4.6865 4.9413 4.9413 5.9094 5.9094 5.9097 5.9097 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 0.4372 0.4372 0.0437 0.0437 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 4.0413 ev ! total energy = -301.60230120 Ry Harris-Foulkes estimate = -301.60230121 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -227.32006658 Ry hartree contribution = 131.50423267 Ry xc contribution = -52.63112501 Ry ewald contribution = -153.15506132 Ry smearing contrib. (-TS) = -0.00028096 Ry convergence has been achieved in 19 iterations Writing output data file Cs3O.save init_run : 2.75s CPU 2.94s WALL ( 1 calls) electrons : 144.24s CPU 146.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.96s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 116.80s CPU 119.16s WALL ( 19 calls) sum_band : 16.04s CPU 16.28s WALL ( 19 calls) v_of_rho : 0.33s CPU 0.34s WALL ( 20 calls) v_h : 0.02s CPU 0.03s WALL ( 20 calls) v_xc : 0.31s CPU 0.31s WALL ( 20 calls) newd : 10.94s CPU 10.96s WALL ( 20 calls) mix_rho : 0.35s CPU 0.35s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.69s WALL ( 273 calls) cegterg : 101.14s CPU 103.38s WALL ( 133 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.10s WALL ( 133 calls) addusdens : 0.18s CPU 0.29s WALL ( 19 calls) Called by *egterg: h_psi : 77.64s CPU 78.19s WALL ( 686 calls) s_psi : 3.66s CPU 3.60s WALL ( 686 calls) g_psi : 0.10s CPU 0.12s WALL ( 546 calls) cdiaghg : 11.38s CPU 11.37s WALL ( 679 calls) cegterg:over : 3.62s CPU 3.60s WALL ( 546 calls) cegterg:upda : 3.70s CPU 3.74s WALL ( 546 calls) cegterg:last : 1.10s CPU 1.09s WALL ( 133 calls) cdiaghg:chol : 0.48s CPU 0.50s WALL ( 679 calls) cdiaghg:inve : 0.27s CPU 0.33s WALL ( 679 calls) cdiaghg:para : 0.68s CPU 0.69s WALL ( 1358 calls) Called by h_psi: h_psi:vloc : 65.88s CPU 66.33s WALL ( 686 calls) h_psi:vnl : 11.60s CPU 11.67s WALL ( 686 calls) add_vuspsi : 6.49s CPU 6.56s WALL ( 686 calls) General routines calbec : 6.88s CPU 6.88s WALL ( 819 calls) fft : 0.81s CPU 0.78s WALL ( 604 calls) ffts : 0.22s CPU 0.22s WALL ( 156 calls) fftw : 75.10s CPU 75.66s WALL ( 130736 calls) interpolate : 0.46s CPU 0.45s WALL ( 156 calls) Parallel routines fft_scatter : 32.51s CPU 32.87s WALL ( 131496 calls) PWSCF : 2m31.86s CPU 2m37.30s WALL This run was terminated on: 14:34:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=