Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27:59 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 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 59 58 16 3369 3298 472 Max 60 59 17 3374 3319 478 Sum 2145 2093 577 121341 118985 17077 bravais-lattice index = 14 lattice parameter (alat) = 9.1104 a.u. unit-cell volume = 1232.1746 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 9.110369 celldm(2)= 1.000000 celldm(3)= 1.629537 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.629537 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.613671 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. 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 0.2045570), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2045570), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2045570), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2045570), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2045570), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2045570), wk = 0.1066667 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 = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 121341 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 118985 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 830, 58) NL pseudopotentials 1.39 Mb ( 415, 220) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3372) G-vector shells 0.01 Mb ( 1630) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 830, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 47.91097, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 73.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 7.4 secs total energy = -315.54144631 Ry Harris-Foulkes estimate = -316.09985423 Ry estimated scf accuracy < 0.72873767 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.9 total cpu time spent up to now is 11.9 secs total energy = -315.70587465 Ry Harris-Foulkes estimate = -316.01738709 Ry estimated scf accuracy < 0.61978706 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs total energy = -315.84949584 Ry Harris-Foulkes estimate = -315.85487751 Ry estimated scf accuracy < 0.01418609 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 6.6 total cpu time spent up to now is 20.4 secs total energy = -315.85243885 Ry Harris-Foulkes estimate = -315.85417119 Ry estimated scf accuracy < 0.00401179 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-06, avg # of iterations = 4.5 total cpu time spent up to now is 24.6 secs total energy = -315.85340433 Ry Harris-Foulkes estimate = -315.85350143 Ry estimated scf accuracy < 0.00035110 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-07, avg # of iterations = 3.1 total cpu time spent up to now is 28.6 secs total energy = -315.85348515 Ry Harris-Foulkes estimate = -315.85348993 Ry estimated scf accuracy < 0.00001191 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.8 total cpu time spent up to now is 32.9 secs total energy = -315.85348934 Ry Harris-Foulkes estimate = -315.85348949 Ry estimated scf accuracy < 0.00000095 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 37.0 secs total energy = -315.85348975 Ry Harris-Foulkes estimate = -315.85348977 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 2.8 total cpu time spent up to now is 40.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14863 PWs) bands (ev): -46.4328 -46.4328 -46.4283 -46.4283 -18.4964 -18.4964 -18.4745 -18.4745 -18.3242 -18.3242 -18.3117 -18.3117 -18.3051 -18.3051 -18.2809 -18.2809 -15.4856 -15.4856 -15.3092 -15.3092 -5.6568 -5.6568 -5.6457 -5.6457 -4.3691 -4.3691 -3.8995 -3.8995 -3.0567 -3.0567 -2.9118 -2.9118 -2.4492 -2.4492 -2.4073 -2.4073 3.4524 3.4524 4.0187 4.0187 4.0628 4.0628 4.1501 4.1501 4.2133 4.2133 4.2760 4.2760 7.0242 7.0242 7.0999 7.0999 8.8469 8.8470 9.1221 9.1221 9.3830 9.3830 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 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 0.2046 ( 14850 PWs) bands (ev): -46.4328 -46.4328 -46.4283 -46.4283 -18.4965 -18.4965 -18.4745 -18.4745 -18.3242 -18.3242 -18.3117 -18.3117 -18.3052 -18.3052 -18.2808 -18.2808 -15.4834 -15.4834 -15.3113 -15.3113 -5.8021 -5.8021 -5.5272 -5.5272 -4.3589 -4.3589 -3.8796 -3.8796 -3.0288 -3.0288 -2.9085 -2.9085 -2.4114 -2.4114 -2.4066 -2.4066 3.0263 3.0263 3.9442 3.9442 3.9845 3.9845 4.0325 4.0325 4.3122 4.3122 4.4014 4.4014 7.1984 7.1984 7.7674 7.7674 8.5404 8.5404 8.9598 8.9598 9.6287 9.6289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 14874 PWs) bands (ev): -46.4324 -46.4324 -46.4287 -46.4287 -18.4942 -18.4942 -18.4763 -18.4763 -18.3205 -18.3205 -18.3115 -18.3115 -18.3062 -18.3062 -18.2854 -18.2854 -15.4628 -15.4628 -15.3197 -15.3197 -5.7085 -5.7085 -5.6703 -5.6703 -4.3289 -4.3289 -3.9339 -3.9339 -3.0250 -3.0250 -2.8645 -2.8645 -2.5000 -2.5000 -2.4147 -2.4147 3.5562 3.5562 3.7307 3.7307 3.8376 3.8376 4.0409 4.0409 4.0991 4.0991 4.1855 4.1855 7.6248 7.6248 7.7098 7.7098 8.6303 8.6303 9.0958 9.0958 9.1058 9.1058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2046 ( 14876 PWs) bands (ev): -46.4324 -46.4324 -46.4287 -46.4287 -18.4942 -18.4942 -18.4764 -18.4764 -18.3205 -18.3205 -18.3114 -18.3114 -18.3062 -18.3062 -18.2854 -18.2854 -15.4610 -15.4610 -15.3213 -15.3213 -5.8204 -5.8204 -5.5918 -5.5918 -4.3124 -4.3124 -3.9101 -3.9101 -2.9945 -2.9945 -2.8603 -2.8603 -2.4649 -2.4649 -2.4208 -2.4208 3.1399 3.1399 3.4828 3.4828 3.9164 3.9164 4.0312 4.0312 4.2091 4.2091 4.2362 4.2362 7.6989 7.6989 8.3205 8.3205 8.7139 8.7139 8.9956 8.9956 9.3450 9.3450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 14896 PWs) bands (ev): -46.4312 -46.4312 -46.4298 -46.4298 -18.4884 -18.4884 -18.4815 -18.4815 -18.3110 -18.3110 -18.3098 -18.3098 -18.3084 -18.3084 -18.2968 -18.2968 -15.4087 -15.4087 -15.3538 -15.3538 -5.7673 -5.7673 -5.7427 -5.7427 -4.2012 -4.2012 -4.0394 -4.0394 -2.9196 -2.9196 -2.8068 -2.8068 -2.5668 -2.5668 -2.4778 -2.4778 3.3324 3.3324 3.3624 3.3624 3.8871 3.8871 3.9150 3.9150 3.9245 3.9245 4.1329 4.1329 7.9707 7.9707 8.2622 8.2622 8.8832 8.8832 9.0034 9.0034 9.0907 9.0907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2046 ( 14874 PWs) bands (ev): -46.4312 -46.4312 -46.4298 -46.4298 -18.4884 -18.4884 -18.4815 -18.4815 -18.3110 -18.3110 -18.3098 -18.3098 -18.3084 -18.3084 -18.2968 -18.2968 -15.4079 -15.4079 -15.3543 -15.3543 -5.8216 -5.8216 -5.7315 -5.7315 -4.1743 -4.1743 -4.0111 -4.0111 -2.8836 -2.8836 -2.7815 -2.7815 -2.5612 -2.5612 -2.4886 -2.4886 3.1285 3.1285 3.1962 3.1962 3.8174 3.8174 3.8534 3.8534 3.9706 3.9706 4.1064 4.1064 8.2651 8.2651 8.6027 8.6027 9.0470 9.0470 9.2985 9.2985 9.3939 9.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 14864 PWs) bands (ev): -46.4320 -46.4320 -46.4290 -46.4290 -18.4928 -18.4928 -18.4782 -18.4782 -18.3203 -18.3203 -18.3089 -18.3089 -18.3079 -18.3079 -18.2869 -18.2869 -15.4432 -15.4432 -15.3271 -15.3271 -5.7073 -5.7073 -5.6738 -5.6738 -4.3228 -4.3228 -3.9853 -3.9853 -3.0832 -3.0832 -2.7752 -2.7752 -2.5544 -2.5544 -2.4760 -2.4760 3.4891 3.4891 3.7369 3.7369 3.8380 3.8380 3.8553 3.8553 4.0723 4.0723 4.1424 4.1424 7.9014 7.9014 8.0199 8.0199 8.8805 8.8805 8.9035 8.9035 9.0642 9.0643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2046 ( 14893 PWs) bands (ev): -46.4320 -46.4320 -46.4290 -46.4290 -18.4929 -18.4929 -18.4783 -18.4783 -18.3204 -18.3204 -18.3089 -18.3089 -18.3079 -18.3079 -18.2869 -18.2869 -15.4418 -15.4418 -15.3284 -15.3284 -5.8015 -5.8015 -5.6167 -5.6167 -4.3029 -4.3029 -3.9624 -3.9624 -3.0508 -3.0508 -2.7646 -2.7646 -2.5307 -2.5307 -2.4801 -2.4801 3.1506 3.1506 3.5679 3.5679 3.7384 3.7384 3.8725 3.8725 4.1269 4.1269 4.2252 4.2252 8.0929 8.0929 8.5985 8.5985 8.9472 8.9472 9.3236 9.3239 9.3727 9.3728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 14891 PWs) bands (ev): -46.4311 -46.4311 -46.4300 -46.4300 -18.4888 -18.4888 -18.4831 -18.4831 -18.3186 -18.3186 -18.3143 -18.3143 -18.3001 -18.3001 -18.2920 -18.2920 -15.3976 -15.3976 -15.3531 -15.3531 -5.7068 -5.7068 -5.6920 -5.6920 -4.2508 -4.2508 -4.1098 -4.1098 -3.0480 -3.0480 -2.7775 -2.7775 -2.6972 -2.6972 -2.5040 -2.5040 3.3850 3.3850 3.4943 3.4943 3.7717 3.7717 3.8466 3.8466 4.0722 4.0722 4.1239 4.1239 8.0927 8.0927 8.1140 8.1140 8.5623 8.5623 8.9090 8.9090 9.6880 9.6881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2046 ( 14893 PWs) bands (ev): -46.4311 -46.4311 -46.4300 -46.4300 -18.4888 -18.4888 -18.4831 -18.4831 -18.3186 -18.3186 -18.3143 -18.3143 -18.3001 -18.3001 -18.2920 -18.2920 -15.3970 -15.3970 -15.3535 -15.3535 -5.7555 -5.7555 -5.6851 -5.6851 -4.2283 -4.2283 -4.0874 -4.0874 -3.0125 -3.0125 -2.7437 -2.7437 -2.6999 -2.6999 -2.5072 -2.5072 3.1225 3.1225 3.2949 3.2949 3.8449 3.8449 3.8993 3.8993 4.0173 4.0173 4.0629 4.0629 8.3489 8.3489 8.4512 8.4512 9.0695 9.0695 9.4661 9.4661 9.7874 9.7874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 14906 PWs) bands (ev): -46.4307 -46.4307 -46.4303 -46.4303 -18.4887 -18.4887 -18.4864 -18.4864 -18.3223 -18.3223 -18.3206 -18.3206 -18.2918 -18.2918 -18.2887 -18.2887 -15.3743 -15.3743 -15.3572 -15.3572 -5.6031 -5.6031 -5.5961 -5.5961 -4.3269 -4.3269 -4.2610 -4.2610 -3.1135 -3.1135 -2.9656 -2.9656 -2.7291 -2.7291 -2.5993 -2.5993 3.4406 3.4406 3.5582 3.5582 3.8184 3.8184 3.9425 3.9425 4.0228 4.0228 4.0513 4.0513 8.1512 8.1512 8.3408 8.3408 8.4823 8.4823 8.7784 8.7784 10.7547 10.7550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2046 ( 14921 PWs) bands (ev): -46.4307 -46.4307 -46.4303 -46.4303 -18.4887 -18.4887 -18.4865 -18.4865 -18.3223 -18.3223 -18.3207 -18.3207 -18.2918 -18.2918 -18.2887 -18.2887 -15.3741 -15.3741 -15.3574 -15.3574 -5.6320 -5.6320 -5.6074 -5.6074 -4.3086 -4.3086 -4.2450 -4.2450 -3.0817 -3.0817 -2.9488 -2.9488 -2.7138 -2.7138 -2.5968 -2.5968 3.2143 3.2143 3.4632 3.4632 3.7523 3.7523 3.8740 3.8740 4.0037 4.0037 4.1056 4.1056 8.4019 8.4019 8.5479 8.5479 9.2480 9.2480 9.6376 9.6376 10.2248 10.2248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4158 ev ! total energy = -315.85348978 Ry Harris-Foulkes estimate = -315.85348978 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -194.19579645 Ry hartree contribution = 112.76100552 Ry xc contribution = -52.61290844 Ry ewald contribution = -181.80579041 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsNaS.save init_run : 1.49s CPU 1.61s WALL ( 1 calls) electrons : 37.30s CPU 37.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 0.95s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 30.50s CPU 30.77s WALL ( 9 calls) sum_band : 4.50s CPU 4.53s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 2.36s CPU 2.40s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 228 calls) cegterg : 26.52s CPU 26.74s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.29s CPU 0.30s WALL ( 108 calls) addusdens : 0.46s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 19.29s CPU 19.38s WALL ( 533 calls) s_psi : 1.04s CPU 1.09s WALL ( 533 calls) g_psi : 0.05s CPU 0.06s WALL ( 413 calls) cdiaghg : 3.56s CPU 3.52s WALL ( 521 calls) cegterg:over : 1.09s CPU 1.08s WALL ( 413 calls) cegterg:upda : 1.12s CPU 1.16s WALL ( 413 calls) cegterg:last : 0.29s CPU 0.33s WALL ( 108 calls) cdiaghg:chol : 0.18s CPU 0.21s WALL ( 521 calls) cdiaghg:inve : 0.12s CPU 0.13s WALL ( 521 calls) cdiaghg:para : 0.15s CPU 0.21s WALL ( 1042 calls) Called by h_psi: h_psi:vloc : 15.99s CPU 16.18s WALL ( 533 calls) h_psi:vnl : 3.23s CPU 3.13s WALL ( 533 calls) add_vuspsi : 1.86s CPU 1.81s WALL ( 533 calls) General routines calbec : 1.83s CPU 1.78s WALL ( 641 calls) fft : 0.11s CPU 0.12s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 17.90s CPU 18.11s WALL ( 82376 calls) interpolate : 0.06s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 5.47s CPU 5.51s WALL ( 82746 calls) PWSCF : 41.70s CPU 43.12s WALL This run was terminated on: 17:28:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=