Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:52 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 71 19 4609 4519 637 Max 72 72 20 4620 4548 645 Sum 2587 2563 685 166147 163253 23077 bravais-lattice index = 14 lattice parameter (alat) = 10.7758 a.u. unit-cell volume = 1687.4862 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 92 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)= 10.775785 celldm(2)= 1.000000 celldm(3)= 1.557266 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 1.557266 ) 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 0.642151 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 4 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) Sb 5.00 121.76000 Sb( 1.00) Al 3.00 26.98150 Al( 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 ) ( 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2140503), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2140503), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2140503), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2140503), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2140503), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2140503), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2140503), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 166147 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 163253 G-vectors FFT dimensions: ( 64, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 1136, 92) NL pseudopotentials 3.10 Mb ( 568, 358) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4620) G-vector shells 0.02 Mb ( 2292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.38 Mb ( 1136, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 1.01 Mb ( 358, 2, 92) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 75.91792, renormalised to 76.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 124.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 16.3 secs total energy = -354.20608013 Ry Harris-Foulkes estimate = -357.83534516 Ry estimated scf accuracy < 4.68388131 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 3.9 total cpu time spent up to now is 27.7 secs total energy = -354.26937920 Ry Harris-Foulkes estimate = -358.93762608 Ry estimated scf accuracy < 11.25497182 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 5.0 total cpu time spent up to now is 37.7 secs total energy = -356.38081318 Ry Harris-Foulkes estimate = -356.53616660 Ry estimated scf accuracy < 0.38524930 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 6.4 negative rho (up, down): 1.732E-04 0.000E+00 total cpu time spent up to now is 49.3 secs total energy = -356.60998973 Ry Harris-Foulkes estimate = -356.64568228 Ry estimated scf accuracy < 0.09621694 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 4.2 negative rho (up, down): 8.097E-04 0.000E+00 total cpu time spent up to now is 57.8 secs total energy = -356.61998127 Ry Harris-Foulkes estimate = -356.62561349 Ry estimated scf accuracy < 0.01349713 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.9 negative rho (up, down): 1.729E-03 0.000E+00 total cpu time spent up to now is 71.2 secs total energy = -356.62490356 Ry Harris-Foulkes estimate = -356.62559921 Ry estimated scf accuracy < 0.00242803 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 3.2 negative rho (up, down): 3.384E-03 0.000E+00 total cpu time spent up to now is 79.8 secs total energy = -356.62537414 Ry Harris-Foulkes estimate = -356.62527378 Ry estimated scf accuracy < 0.00030383 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-07, avg # of iterations = 4.0 negative rho (up, down): 3.264E-03 0.000E+00 total cpu time spent up to now is 91.0 secs total energy = -356.62568084 Ry Harris-Foulkes estimate = -356.62570322 Ry estimated scf accuracy < 0.00013367 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 1.2 negative rho (up, down): 2.561E-03 0.000E+00 total cpu time spent up to now is 98.1 secs total energy = -356.62552651 Ry Harris-Foulkes estimate = -356.62568270 Ry estimated scf accuracy < 0.00013804 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 2.1 negative rho (up, down): 2.289E-03 0.000E+00 total cpu time spent up to now is 106.7 secs total energy = -356.61633466 Ry Harris-Foulkes estimate = -356.62554998 Ry estimated scf accuracy < 0.00014599 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 4.1 negative rho (up, down): 2.924E-05 0.000E+00 total cpu time spent up to now is 119.2 secs total energy = -356.62371577 Ry Harris-Foulkes estimate = -356.62360002 Ry estimated scf accuracy < 0.00057468 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.2 secs total energy = -356.62390051 Ry Harris-Foulkes estimate = -356.62390416 Ry estimated scf accuracy < 0.00060116 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 3.0 negative rho (up, down): 2.859E-02 0.000E+00 total cpu time spent up to now is 138.8 secs total energy = -356.61524011 Ry Harris-Foulkes estimate = -356.62423462 Ry estimated scf accuracy < 0.00029046 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 4.0 negative rho (up, down): 1.398E-02 0.000E+00 total cpu time spent up to now is 151.7 secs total energy = -356.62226814 Ry Harris-Foulkes estimate = -356.62284435 Ry estimated scf accuracy < 0.00004118 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 3.0 negative rho (up, down): 6.155E-02 0.000E+00 total cpu time spent up to now is 162.9 secs total energy = -356.61903514 Ry Harris-Foulkes estimate = -356.62293066 Ry estimated scf accuracy < 0.00001205 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 4.8 negative rho (up, down): 1.089E-02 0.000E+00 total cpu time spent up to now is 177.5 secs total energy = -356.61613051 Ry Harris-Foulkes estimate = -356.62383624 Ry estimated scf accuracy < 0.00024349 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 5.0 negative rho (up, down): 1.505E-02 0.000E+00 total cpu time spent up to now is 192.2 secs total energy = -356.62283841 Ry Harris-Foulkes estimate = -356.62300124 Ry estimated scf accuracy < 0.00001339 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 3.4 negative rho (up, down): 1.926E-02 0.000E+00 total cpu time spent up to now is 202.7 secs total energy = -356.62279156 Ry Harris-Foulkes estimate = -356.62290924 Ry estimated scf accuracy < 0.00000675 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-09, avg # of iterations = 3.9 negative rho (up, down): 1.820E-02 0.000E+00 total cpu time spent up to now is 213.7 secs total energy = -356.62285973 Ry Harris-Foulkes estimate = -356.62285224 Ry estimated scf accuracy < 0.00000225 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 3.0 negative rho (up, down): 2.121E-02 0.000E+00 total cpu time spent up to now is 223.2 secs total energy = -356.62280970 Ry Harris-Foulkes estimate = -356.62286343 Ry estimated scf accuracy < 0.00000325 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 4.0 negative rho (up, down): 2.265E-02 0.000E+00 total cpu time spent up to now is 234.4 secs total energy = -356.62282436 Ry Harris-Foulkes estimate = -356.62283745 Ry estimated scf accuracy < 0.00000103 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.3 negative rho (up, down): 2.429E-02 0.000E+00 total cpu time spent up to now is 244.9 secs total energy = -356.62281918 Ry Harris-Foulkes estimate = -356.62283052 Ry estimated scf accuracy < 0.00000037 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 4.0 negative rho (up, down): 2.442E-02 0.000E+00 total cpu time spent up to now is 256.6 secs total energy = -356.62282683 Ry Harris-Foulkes estimate = -356.62282695 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 3.1 negative rho (up, down): 2.428E-02 0.000E+00 total cpu time spent up to now is 266.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20447 PWs) bands (ev): -14.5397 -14.5397 -14.1024 -14.1024 -13.5577 -13.5577 -13.5510 -13.5510 -12.4604 -12.4604 -12.4566 -12.4566 -12.4363 -12.4363 -12.4323 -12.4323 -11.8328 -11.8328 -3.9694 -3.9694 -3.8259 -3.8259 -3.3712 -3.3712 -2.7602 -2.7602 -2.2330 -2.2330 -1.9101 -1.9101 -1.4653 -1.4653 -1.4246 -1.4246 -0.3728 -0.3728 0.0884 0.0884 0.4471 0.4471 0.6193 0.6193 0.6287 0.6287 0.8466 0.8466 1.6176 1.6176 1.6485 1.6485 1.8055 1.8055 2.2891 2.2891 2.3272 2.3272 2.8623 2.8623 2.9191 2.9191 2.9461 2.9461 3.0287 3.0287 3.1662 3.1662 3.6948 3.6948 3.7124 3.7124 3.7132 3.7132 3.7254 3.7254 3.9554 3.9554 8.2440 8.2440 8.4775 8.4775 9.3962 9.3962 9.4372 9.4372 9.8514 9.8514 10.1020 10.1020 10.3793 10.3793 11.0766 11.0766 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2141 ( 20424 PWs) bands (ev): -14.5323 -14.5323 -14.1179 -14.1179 -13.5952 -13.5952 -13.5029 -13.5029 -12.4594 -12.4594 -12.4575 -12.4575 -12.4353 -12.4353 -12.4333 -12.4333 -11.8356 -11.8356 -3.9543 -3.9543 -3.8489 -3.8489 -3.3652 -3.3652 -2.7579 -2.7579 -2.2317 -2.2317 -1.8889 -1.8889 -1.4441 -1.4441 -1.4328 -1.4328 -0.3971 -0.3971 0.0035 0.0035 0.5006 0.5006 0.5916 0.5916 0.6834 0.6834 0.8053 0.8053 1.7022 1.7022 1.7453 1.7453 1.7975 1.7975 2.1521 2.1521 2.1819 2.1819 2.8612 2.8612 2.9119 2.9119 2.9340 2.9340 3.0178 3.0178 3.3284 3.3284 3.7135 3.7135 3.7219 3.7219 3.7545 3.7545 3.7762 3.7762 3.8767 3.8767 8.1966 8.1966 8.4270 8.4270 8.8846 8.8846 9.6819 9.6819 10.0007 10.0007 10.2928 10.2928 10.8839 10.8839 11.0972 11.0975 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 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 20397 PWs) bands (ev): -14.4655 -14.4655 -14.0655 -14.0655 -13.5675 -13.5675 -13.5233 -13.5233 -12.5900 -12.5900 -12.5504 -12.5504 -12.4521 -12.4521 -12.4450 -12.4450 -11.8055 -11.8055 -3.7703 -3.7703 -3.6352 -3.6352 -3.3212 -3.3212 -2.8639 -2.8639 -2.1283 -2.1283 -1.9282 -1.9282 -1.4395 -1.4395 -1.2397 -1.2397 -0.4040 -0.4040 0.0162 0.0162 0.3862 0.3862 0.5588 0.5588 0.6418 0.6418 0.7963 0.7963 1.5034 1.5034 1.6520 1.6520 1.6733 1.6733 2.2833 2.2833 2.4290 2.4290 2.5733 2.5733 2.6982 2.6982 2.8590 2.8590 2.9558 2.9558 3.4813 3.4813 3.5064 3.5064 3.5195 3.5195 3.6931 3.6931 3.7642 3.7642 4.0342 4.0342 8.2509 8.2509 8.4983 8.4983 9.3917 9.3917 9.7260 9.7260 10.0442 10.0442 10.1531 10.1531 10.6511 10.6511 11.0315 11.0315 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 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 0.0000 0.0000 k = 0.0000 0.2309 0.2141 ( 20410 PWs) bands (ev): -14.4596 -14.4596 -14.0750 -14.0750 -13.6040 -13.6040 -13.4807 -13.4807 -12.5874 -12.5874 -12.5542 -12.5542 -12.4505 -12.4505 -12.4466 -12.4466 -11.8070 -11.8070 -3.7604 -3.7604 -3.6544 -3.6544 -3.3125 -3.3125 -2.8620 -2.8620 -2.1237 -2.1237 -1.9111 -1.9111 -1.4173 -1.4173 -1.2398 -1.2398 -0.4621 -0.4621 -0.0247 -0.0247 0.4231 0.4231 0.5239 0.5239 0.6473 0.6473 0.7973 0.7973 1.4687 1.4687 1.7400 1.7400 1.7730 1.7730 2.1374 2.1374 2.2999 2.2999 2.6416 2.6416 2.7389 2.7389 2.8585 2.8585 2.9512 2.9512 3.5139 3.5139 3.5246 3.5246 3.5507 3.5507 3.6983 3.6983 3.8039 3.8039 4.0024 4.0024 8.1160 8.1160 8.4509 8.4509 9.4324 9.4324 9.6800 9.6800 10.0575 10.0575 10.3476 10.3476 10.6376 10.6376 11.0834 11.0834 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 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 20342 PWs) bands (ev): -14.2976 -14.2976 -14.0571 -14.0571 -13.5363 -13.5363 -13.4657 -13.4657 -12.8345 -12.8345 -12.7399 -12.7399 -12.4597 -12.4597 -12.4493 -12.4493 -11.7757 -11.7757 -3.3950 -3.3950 -3.3399 -3.3399 -3.2024 -3.2024 -2.9698 -2.9698 -2.1274 -2.1274 -1.7371 -1.7371 -1.3045 -1.3045 -1.1123 -1.1123 -0.6017 -0.6017 -0.2474 -0.2474 0.2971 0.2971 0.6124 0.6124 0.7442 0.7442 0.8225 0.8225 1.0765 1.0765 1.6299 1.6299 1.7165 1.7165 2.1326 2.1326 2.2305 2.2305 2.3821 2.3821 2.5952 2.5952 2.7623 2.7623 2.8592 2.8592 3.2603 3.2603 3.2784 3.2784 3.6655 3.6655 3.7934 3.7934 3.8425 3.8425 4.0347 4.0347 8.2983 8.2983 8.5699 8.5699 9.0867 9.0867 10.0802 10.0802 10.4583 10.4583 10.6288 10.6288 10.9182 10.9182 11.4103 11.4105 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 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 0.0000 0.0000 k = 0.0000 0.4619 0.2141 ( 20368 PWs) bands (ev): -14.2957 -14.2957 -14.0572 -14.0572 -13.5569 -13.5569 -13.4471 -13.4471 -12.8287 -12.8287 -12.7455 -12.7455 -12.4572 -12.4572 -12.4519 -12.4519 -11.7756 -11.7756 -3.4018 -3.4018 -3.3364 -3.3364 -3.1844 -3.1844 -2.9828 -2.9828 -2.1123 -2.1123 -1.7323 -1.7323 -1.2801 -1.2801 -1.1062 -1.1062 -0.6883 -0.6883 -0.1896 -0.1896 0.2494 0.2494 0.5559 0.5559 0.7377 0.7377 0.8270 0.8270 1.0750 1.0750 1.6699 1.6699 1.7725 1.7725 2.1293 2.1293 2.1586 2.1586 2.3716 2.3716 2.6610 2.6610 2.7698 2.7698 2.8745 2.8745 3.2646 3.2646 3.2792 3.2792 3.6314 3.6314 3.7995 3.7995 3.8775 3.8775 4.0403 4.0403 8.2270 8.2270 8.5967 8.5967 9.0372 9.0372 9.8875 9.8875 10.3807 10.3807 10.5617 10.5617 11.2219 11.2219 11.4157 11.4157 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 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 20393 PWs) bands (ev): -14.3405 -14.3405 -14.0481 -14.0481 -13.5422 -13.5422 -13.4758 -13.4758 -12.7993 -12.7993 -12.7139 -12.7139 -12.4513 -12.4513 -12.4347 -12.4347 -11.7812 -11.7812 -3.4750 -3.4750 -3.3846 -3.3846 -3.2305 -3.2305 -2.9602 -2.9602 -2.1326 -2.1326 -1.7586 -1.7586 -1.3682 -1.3682 -1.1038 -1.1038 -0.5401 -0.5401 -0.2164 -0.2164 0.3109 0.3109 0.4816 0.4816 0.8001 0.8001 0.8498 0.8498 1.1329 1.1329 1.6911 1.6911 1.7295 1.7295 2.0691 2.0691 2.3502 2.3502 2.4657 2.4657 2.5890 2.5890 2.8369 2.8369 2.8870 2.8870 3.2420 3.2420 3.2472 3.2472 3.6829 3.6829 3.7641 3.7641 3.7768 3.7768 4.0676 4.0676 8.1030 8.1030 8.5999 8.5999 9.3883 9.3883 10.1049 10.1049 10.1619 10.1619 10.6648 10.6648 11.0518 11.0518 11.1182 11.1182 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 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 0.0000 0.0000 k = 0.2000 0.3464 0.2141 ( 20402 PWs) bands (ev): -14.3374 -14.3374 -14.0504 -14.0504 -13.5699 -13.5699 -13.4481 -13.4481 -12.7918 -12.7918 -12.7225 -12.7225 -12.4511 -12.4511 -12.4347 -12.4347 -11.7813 -11.7813 -3.4789 -3.4789 -3.3785 -3.3785 -3.2267 -3.2267 -2.9643 -2.9643 -2.1254 -2.1254 -1.7449 -1.7449 -1.3518 -1.3518 -1.0950 -1.0950 -0.6096 -0.6096 -0.1771 -0.1771 0.3090 0.3090 0.3993 0.3993 0.7833 0.7833 0.8684 0.8684 1.0922 1.0922 1.7301 1.7301 1.8028 1.8028 2.0973 2.0973 2.2372 2.2372 2.5089 2.5089 2.6106 2.6106 2.8530 2.8530 2.8858 2.8858 3.2386 3.2386 3.2499 3.2499 3.6727 3.6727 3.7709 3.7709 3.8058 3.8058 4.0712 4.0712 8.1470 8.1470 8.4721 8.4721 9.3762 9.3762 9.9423 9.9423 10.2026 10.2026 10.5122 10.5122 10.9980 10.9980 11.3078 11.3078 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 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 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 20408 PWs) bands (ev): -14.2109 -14.2109 -14.0995 -14.0995 -13.4736 -13.4736 -13.4323 -13.4323 -12.9609 -12.9609 -12.8415 -12.8415 -12.4461 -12.4461 -12.4263 -12.4263 -11.7701 -11.7701 -3.2960 -3.2960 -3.2265 -3.2265 -3.1568 -3.1568 -2.9686 -2.9686 -2.1481 -2.1481 -1.5953 -1.5953 -1.3153 -1.3153 -1.0617 -1.0617 -0.7130 -0.7130 -0.4405 -0.4405 0.3069 0.3069 0.5584 0.5584 0.7616 0.7616 0.8855 0.8855 1.0159 1.0159 1.7408 1.7408 1.7508 1.7508 1.9316 1.9316 2.3059 2.3059 2.3254 2.3254 2.6419 2.6419 2.7890 2.7890 2.8451 2.8451 3.0564 3.0564 3.0745 3.0745 3.6995 3.6995 3.7703 3.7703 3.9765 3.9765 4.0207 4.0207 7.8260 7.8260 8.9758 8.9758 9.2451 9.2451 10.3781 10.3781 10.4319 10.4319 10.8330 10.8330 11.0746 11.0746 11.1917 11.1917 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 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 0.0000 0.0000 k = 0.2000 0.5774 0.2141 ( 20379 PWs) bands (ev): -14.2103 -14.2103 -14.0991 -14.0991 -13.4702 -13.4702 -13.4389 -13.4389 -12.9506 -12.9506 -12.8507 -12.8507 -12.4458 -12.4458 -12.4263 -12.4263 -11.7692 -11.7692 -3.2889 -3.2889 -3.2168 -3.2168 -3.1523 -3.1523 -2.9883 -2.9883 -2.1438 -2.1438 -1.5836 -1.5836 -1.3049 -1.3049 -1.0487 -1.0487 -0.7493 -0.7493 -0.3946 -0.3946 0.2848 0.2848 0.4300 0.4300 0.6733 0.6733 0.9307 0.9307 1.0379 1.0379 1.7278 1.7278 1.8467 1.8467 2.0242 2.0242 2.2480 2.2480 2.3533 2.3533 2.6302 2.6302 2.7754 2.7754 2.8691 2.8691 3.0498 3.0498 3.0847 3.0847 3.6679 3.6679 3.7535 3.7535 4.0026 4.0026 4.0407 4.0407 7.9479 7.9479 8.9296 8.9296 9.0850 9.0850 9.8682 9.8682 10.3672 10.3672 10.6903 10.6903 11.2837 11.2837 11.4559 11.4559 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 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 0.0000 0.0000 k = 0.0000 0.2309-0.2141 ( 20410 PWs) bands (ev): -14.4597 -14.4597 -14.0752 -14.0752 -13.6009 -13.6009 -13.4841 -13.4841 -12.5856 -12.5856 -12.5553 -12.5553 -12.4502 -12.4502 -12.4469 -12.4469 -11.8073 -11.8073 -3.7618 -3.7618 -3.6504 -3.6504 -3.3146 -3.3146 -2.8635 -2.8635 -2.1235 -2.1235 -1.9129 -1.9129 -1.4200 -1.4200 -1.2360 -1.2360 -0.4685 -0.4685 0.0056 0.0056 0.4282 0.4282 0.5048 0.5048 0.7117 0.7117 0.7297 0.7297 1.4678 1.4678 1.6659 1.6659 1.7633 1.7633 2.2457 2.2457 2.3013 2.3013 2.6264 2.6264 2.7257 2.7257 2.8598 2.8598 2.9562 2.9562 3.5045 3.5045 3.5243 3.5243 3.5410 3.5410 3.7344 3.7344 3.7758 3.7758 4.0066 4.0066 8.1595 8.1595 8.4325 8.4325 9.4296 9.4296 9.6155 9.6155 10.0151 10.0151 10.3992 10.3992 10.6184 10.6184 11.2335 11.2335 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 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 0.0000 0.0000 k = 0.0000 0.4619-0.2141 ( 20368 PWs) bands (ev): -14.2956 -14.2956 -14.0581 -14.0581 -13.5406 -13.5406 -13.4654 -13.4654 -12.8186 -12.8186 -12.7526 -12.7526 -12.4572 -12.4572 -12.4519 -12.4519 -11.7759 -11.7759 -3.4029 -3.4029 -3.3161 -3.3161 -3.2049 -3.2049 -2.9837 -2.9837 -2.1134 -2.1134 -1.7350 -1.7350 -1.2792 -1.2792 -1.1052 -1.1052 -0.6866 -0.6866 -0.1680 -0.1680 0.2868 0.2868 0.5055 0.5055 0.7528 0.7528 0.8214 0.8214 1.0417 1.0417 1.6217 1.6217 1.7672 1.7672 2.2058 2.2058 2.2164 2.2164 2.3340 2.3340 2.6310 2.6310 2.7698 2.7698 2.8824 2.8824 3.2632 3.2632 3.2766 3.2766 3.6569 3.6569 3.7811 3.7811 3.8601 3.8601 4.0515 4.0515 8.3727 8.3727 8.5609 8.5609 8.8857 8.8857 9.9509 9.9509 10.1886 10.1886 10.7511 10.7511 11.0718 11.0718 11.3254 11.3254 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 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 0.0000 0.0000 the Fermi energy is 4.9706 ev ! total energy = -356.62282691 Ry Harris-Foulkes estimate = -356.62282687 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.38490891 Ry hartree contribution = 112.00794205 Ry xc contribution = -95.54260927 Ry ewald contribution = -230.70325079 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file Cs2Al2Sb2O7.save init_run : 3.43s CPU 3.61s WALL ( 1 calls) electrons : 250.51s CPU 260.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 2.58s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 216.04s CPU 221.90s WALL ( 24 calls) sum_band : 26.04s CPU 27.87s WALL ( 24 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 25 calls) v_h : 0.01s CPU 0.02s WALL ( 25 calls) v_xc : 0.20s CPU 0.20s WALL ( 25 calls) newd : 7.86s CPU 9.85s WALL ( 25 calls) mix_rho : 0.34s CPU 0.33s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.31s CPU 1.37s WALL ( 588 calls) cegterg : 195.96s CPU 201.49s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.69s WALL ( 288 calls) addusdens : 2.29s CPU 4.03s WALL ( 24 calls) Called by *egterg: h_psi : 131.71s CPU 132.26s WALL ( 1432 calls) s_psi : 11.12s CPU 11.20s WALL ( 1432 calls) g_psi : 0.45s CPU 0.42s WALL ( 1132 calls) cdiaghg : 23.81s CPU 24.06s WALL ( 1420 calls) cegterg:over : 11.34s CPU 11.39s WALL ( 1132 calls) cegterg:upda : 10.99s CPU 11.07s WALL ( 1132 calls) cegterg:last : 3.82s CPU 3.83s WALL ( 313 calls) cdiaghg:chol : 1.49s CPU 1.46s WALL ( 1420 calls) cdiaghg:inve : 1.03s CPU 1.07s WALL ( 1420 calls) cdiaghg:para : 1.95s CPU 1.92s WALL ( 2840 calls) Called by h_psi: h_psi:vloc : 102.89s CPU 103.69s WALL ( 1432 calls) h_psi:vnl : 27.84s CPU 27.68s WALL ( 1432 calls) add_vuspsi : 14.82s CPU 14.64s WALL ( 1432 calls) General routines calbec : 16.91s CPU 16.92s WALL ( 1720 calls) fft : 0.53s CPU 0.53s WALL ( 759 calls) ffts : 0.09s CPU 0.11s WALL ( 196 calls) fftw : 112.36s CPU 112.87s WALL ( 393060 calls) interpolate : 0.22s CPU 0.23s WALL ( 196 calls) Parallel routines fft_scatter : 31.80s CPU 32.33s WALL ( 394015 calls) PWSCF : 4m19.14s CPU 4m30.98s WALL This run was terminated on: 19:18:23 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=