Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:28 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 44 37 10 3294 2471 362 Max 45 38 11 3301 2484 375 Sum 1615 1333 367 118749 89165 13175 bravais-lattice index = 14 lattice parameter (alat) = 8.4830 a.u. unit-cell volume = 1204.4107 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 67.0000 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)= 8.482980 celldm(2)= 1.000000 celldm(3)= 2.278236 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 2.278236 ) 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 0.438936 ) 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1391178 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1391178 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1391178 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1391178 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1391178 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1391178 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1391178 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1391178 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1391178 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1391178 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1391178 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1391178 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 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 0.1463120), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1463120), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1463120), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1463120), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1463120), wk = 0.1600000 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 = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 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 Dense grid: 118749 G-vectors FFT dimensions: ( 50, 50, 120) Smooth grid: 89165 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 680, 72) NL pseudopotentials 1.00 Mb ( 340, 192) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 3299) G-vector shells 0.01 Mb ( 1595) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 680, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.42 Mb ( 192, 2, 72) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 59.97470, renormalised to 60.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 33.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 3.1 total cpu time spent up to now is 8.0 secs total energy = -473.46501938 Ry Harris-Foulkes estimate = -473.59072476 Ry estimated scf accuracy < 0.24303714 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 2.7 total cpu time spent up to now is 10.9 secs total energy = -473.50755500 Ry Harris-Foulkes estimate = -473.53534704 Ry estimated scf accuracy < 0.05149974 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-05, avg # of iterations = 3.9 total cpu time spent up to now is 14.0 secs total energy = -473.52017929 Ry Harris-Foulkes estimate = -473.52233032 Ry estimated scf accuracy < 0.00534275 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-06, avg # of iterations = 5.5 total cpu time spent up to now is 17.3 secs total energy = -473.52141743 Ry Harris-Foulkes estimate = -473.52153037 Ry estimated scf accuracy < 0.00043264 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-07, avg # of iterations = 2.9 total cpu time spent up to now is 20.1 secs total energy = -473.52151416 Ry Harris-Foulkes estimate = -473.52150526 Ry estimated scf accuracy < 0.00000526 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs total energy = -473.52151842 Ry Harris-Foulkes estimate = -473.52151795 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 26.4 secs total energy = -473.52151858 Ry Harris-Foulkes estimate = -473.52151852 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 2.9 total cpu time spent up to now is 29.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11199 PWs) bands (ev): -47.7584 -47.7584 -47.7584 -47.7584 -47.6687 -47.6687 -47.6687 -47.6687 -19.8042 -19.8042 -19.8030 -19.8030 -19.7248 -19.7248 -19.7235 -19.7235 -19.6305 -19.6305 -19.6289 -19.6289 -19.6202 -19.6202 -19.6196 -19.6196 -19.5479 -19.5479 -19.5472 -19.5472 -19.5457 -19.5457 -19.5426 -19.5426 -10.3785 -10.3785 -10.2363 -10.2363 -6.9952 -6.9952 -6.4622 -6.4622 -1.2589 -1.2589 0.0917 0.0917 0.8352 0.8352 0.8845 0.8845 1.0166 1.0166 1.0673 1.0673 3.1050 3.1050 3.1602 3.1602 3.5217 3.5217 3.5819 3.5819 4.8089 4.8089 6.1163 6.1163 6.1321 6.1321 6.6512 6.6512 8.9228 8.9228 9.7295 9.7330 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 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 0.1463 ( 11102 PWs) bands (ev): -47.7584 -47.7584 -47.7583 -47.7583 -47.6687 -47.6687 -47.6686 -47.6686 -19.8038 -19.8038 -19.8031 -19.8031 -19.7244 -19.7244 -19.7236 -19.7236 -19.6300 -19.6300 -19.6291 -19.6291 -19.6199 -19.6199 -19.6196 -19.6196 -19.5476 -19.5476 -19.5473 -19.5473 -19.5448 -19.5448 -19.5432 -19.5432 -10.3451 -10.3451 -10.2742 -10.2742 -6.8693 -6.8693 -6.6041 -6.6041 -0.9536 -0.9536 -0.2901 -0.2901 0.8763 0.8763 0.9258 0.9258 0.9664 0.9664 1.0167 1.0167 3.2108 3.2108 3.2672 3.2672 3.4184 3.4184 3.4774 3.4774 5.1413 5.1413 5.7066 5.7066 6.4660 6.4660 6.9135 6.9135 8.6795 8.6795 8.8762 8.8762 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 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 ( 11145 PWs) bands (ev): -47.7583 -47.7583 -47.7583 -47.7583 -47.6687 -47.6687 -47.6686 -47.6686 -19.8043 -19.8043 -19.8037 -19.8037 -19.7267 -19.7267 -19.7251 -19.7251 -19.6301 -19.6301 -19.6288 -19.6288 -19.6214 -19.6214 -19.6207 -19.6207 -19.5498 -19.5498 -19.5496 -19.5496 -19.5452 -19.5452 -19.5435 -19.5435 -10.3169 -10.3169 -10.2013 -10.2013 -6.9061 -6.9061 -6.4674 -6.4674 -1.1573 -1.1573 -0.0368 -0.0368 0.4525 0.4525 0.6164 0.6164 0.7626 0.7626 0.9878 0.9878 2.6724 2.6724 2.9735 2.9735 3.0198 3.0198 3.5191 3.5191 5.2485 5.2485 6.6874 6.6874 6.9188 6.9188 7.0244 7.0244 9.1235 9.1235 9.3209 9.3209 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 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 0.1463 ( 11134 PWs) bands (ev): -47.7583 -47.7583 -47.7583 -47.7583 -47.6687 -47.6687 -47.6686 -47.6686 -19.8042 -19.8042 -19.8038 -19.8038 -19.7263 -19.7263 -19.7255 -19.7255 -19.6298 -19.6298 -19.6291 -19.6291 -19.6212 -19.6212 -19.6208 -19.6208 -19.5498 -19.5498 -19.5497 -19.5497 -19.5447 -19.5447 -19.5438 -19.5438 -10.2895 -10.2895 -10.2318 -10.2318 -6.8017 -6.8017 -6.5831 -6.5831 -0.8885 -0.8885 -0.3136 -0.3136 0.4252 0.4252 0.5330 0.5330 0.8115 0.8115 0.9233 0.9233 2.8327 2.8327 3.0157 3.0157 3.1272 3.1272 3.3881 3.3881 5.4537 5.4537 6.0838 6.0838 7.1506 7.1506 7.3204 7.3204 9.0897 9.0897 9.2801 9.2804 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 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 ( 11161 PWs) bands (ev): -47.7583 -47.7583 -47.7583 -47.7583 -47.6686 -47.6686 -47.6686 -47.6686 -19.8051 -19.8051 -19.8046 -19.8046 -19.7299 -19.7299 -19.7280 -19.7280 -19.6298 -19.6298 -19.6290 -19.6290 -19.6237 -19.6237 -19.6221 -19.6221 -19.5543 -19.5543 -19.5528 -19.5528 -19.5453 -19.5453 -19.5437 -19.5437 -10.2062 -10.2062 -10.1523 -10.1523 -6.7228 -6.7228 -6.5098 -6.5098 -0.9231 -0.9231 -0.5201 -0.5201 0.1152 0.1152 0.1374 0.1374 0.6185 0.6185 0.8933 0.8933 1.9900 1.9900 2.5192 2.5192 2.7926 2.7926 3.4412 3.4412 5.7757 5.7757 6.4765 6.4765 7.2567 7.2567 7.8003 7.8003 9.0263 9.0263 9.6577 9.6577 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 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 0.1463 ( 11154 PWs) bands (ev): -47.7583 -47.7583 -47.7583 -47.7583 -47.6686 -47.6686 -47.6686 -47.6686 -19.8050 -19.8050 -19.8047 -19.8047 -19.7294 -19.7294 -19.7285 -19.7285 -19.6296 -19.6296 -19.6291 -19.6291 -19.6233 -19.6233 -19.6225 -19.6225 -19.5539 -19.5539 -19.5531 -19.5531 -19.5449 -19.5449 -19.5441 -19.5441 -10.1930 -10.1930 -10.1661 -10.1661 -6.6713 -6.6713 -6.5649 -6.5649 -0.7352 -0.7352 -0.4666 -0.4666 -0.1156 -0.1156 -0.0393 -0.0393 0.6770 0.6770 0.8125 0.8125 2.2620 2.2620 2.5386 2.5386 2.9589 2.9589 3.2806 3.2806 5.7140 5.7140 6.0568 6.0568 7.4726 7.4726 7.8670 7.8670 9.3459 9.3459 9.5919 9.5919 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 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 ( 11145 PWs) bands (ev): -47.7583 -47.7583 -47.7583 -47.7583 -47.6686 -47.6686 -47.6686 -47.6686 -19.8048 -19.8048 -19.8045 -19.8045 -19.7295 -19.7295 -19.7271 -19.7271 -19.6298 -19.6298 -19.6288 -19.6288 -19.6234 -19.6234 -19.6218 -19.6218 -19.5543 -19.5543 -19.5508 -19.5508 -19.5449 -19.5449 -19.5445 -19.5445 -10.2304 -10.2304 -10.1592 -10.1592 -6.7681 -6.7681 -6.4919 -6.4919 -0.9856 -0.9856 -0.3000 -0.3000 0.1564 0.1564 0.2478 0.2478 0.5982 0.5982 0.7601 0.7601 2.2595 2.2595 2.4608 2.4608 2.8821 2.8821 3.3163 3.3163 5.6825 5.6825 6.5830 6.5830 7.9190 7.9190 8.1890 8.1890 8.8878 8.8878 8.9046 8.9046 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 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 0.1463 ( 11159 PWs) bands (ev): -47.7583 -47.7583 -47.7583 -47.7583 -47.6686 -47.6686 -47.6686 -47.6686 -19.8048 -19.8048 -19.8046 -19.8046 -19.7294 -19.7294 -19.7273 -19.7273 -19.6298 -19.6298 -19.6289 -19.6289 -19.6230 -19.6230 -19.6222 -19.6222 -19.5542 -19.5542 -19.5509 -19.5509 -19.5449 -19.5449 -19.5445 -19.5445 -10.2132 -10.2132 -10.1776 -10.1776 -6.7015 -6.7015 -6.5636 -6.5636 -0.7769 -0.7769 -0.3769 -0.3769 0.0745 0.0745 0.1134 0.1134 0.5834 0.5834 0.6767 0.6767 2.4892 2.4892 2.5975 2.5975 2.9735 2.9735 3.1494 3.1494 5.6998 5.6998 6.1385 6.1385 8.0917 8.0917 8.2383 8.2383 9.0555 9.0555 9.1628 9.1629 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 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 ( 11167 PWs) bands (ev): -47.7583 -47.7583 -47.7583 -47.7583 -47.6686 -47.6686 -47.6686 -47.6686 -19.8054 -19.8054 -19.8049 -19.8049 -19.7315 -19.7315 -19.7281 -19.7281 -19.6295 -19.6295 -19.6290 -19.6290 -19.6247 -19.6247 -19.6225 -19.6225 -19.5569 -19.5569 -19.5514 -19.5514 -19.5457 -19.5457 -19.5446 -19.5446 -10.1656 -10.1656 -10.1432 -10.1432 -6.6394 -6.6394 -6.5480 -6.5480 -0.7395 -0.7395 -0.6110 -0.6110 -0.0081 -0.0081 0.1750 0.1750 0.3925 0.3925 0.6062 0.6062 1.9657 1.9657 2.4919 2.4919 2.5566 2.5566 3.1815 3.1815 6.0466 6.0466 6.3570 6.3570 7.9976 7.9976 8.5858 8.5858 9.0621 9.0621 9.9494 9.9496 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 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 0.1463 ( 11184 PWs) bands (ev): -47.7583 -47.7583 -47.7583 -47.7583 -47.6686 -47.6686 -47.6686 -47.6686 -19.8054 -19.8054 -19.8049 -19.8049 -19.7315 -19.7315 -19.7282 -19.7282 -19.6299 -19.6299 -19.6287 -19.6287 -19.6242 -19.6242 -19.6231 -19.6231 -19.5569 -19.5569 -19.5515 -19.5515 -19.5455 -19.5455 -19.5448 -19.5448 -10.1600 -10.1600 -10.1488 -10.1488 -6.6172 -6.6172 -6.5715 -6.5715 -0.6101 -0.6101 -0.5278 -0.5278 -0.0904 -0.0904 -0.0166 -0.0166 0.3573 0.3573 0.4926 0.4926 2.2433 2.2433 2.5595 2.5595 2.7344 2.7344 2.9987 2.9987 5.8757 5.8757 6.0378 6.0378 8.2012 8.2012 8.5883 8.5883 9.6105 9.6105 9.8096 9.8097 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 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 4.1103 ev ! total energy = -473.52151859 Ry Harris-Foulkes estimate = -473.52151859 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -335.46463886 Ry hartree contribution = 185.17657076 Ry xc contribution = -79.81510576 Ry ewald contribution = -243.41834472 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaS.save init_run : 1.03s CPU 1.12s WALL ( 1 calls) electrons : 26.79s CPU 27.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 22.20s CPU 22.42s WALL ( 9 calls) sum_band : 3.79s CPU 3.85s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 0.70s CPU 0.74s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 190 calls) cegterg : 20.77s CPU 20.97s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.44s WALL ( 90 calls) addusdens : 0.48s CPU 0.49s WALL ( 9 calls) Called by *egterg: h_psi : 13.66s CPU 13.87s WALL ( 402 calls) s_psi : 1.52s CPU 1.43s WALL ( 402 calls) g_psi : 0.05s CPU 0.04s WALL ( 302 calls) cdiaghg : 3.28s CPU 3.29s WALL ( 382 calls) cegterg:over : 0.95s CPU 0.95s WALL ( 302 calls) cegterg:upda : 0.88s CPU 0.87s WALL ( 302 calls) cegterg:last : 0.29s CPU 0.31s WALL ( 90 calls) cdiaghg:chol : 0.25s CPU 0.20s WALL ( 382 calls) cdiaghg:inve : 0.13s CPU 0.13s WALL ( 382 calls) cdiaghg:para : 0.18s CPU 0.22s WALL ( 764 calls) Called by h_psi: h_psi:vloc : 11.57s CPU 11.76s WALL ( 402 calls) h_psi:vnl : 2.03s CPU 2.05s WALL ( 402 calls) add_vuspsi : 0.96s CPU 1.04s WALL ( 402 calls) General routines calbec : 1.44s CPU 1.37s WALL ( 492 calls) fft : 0.12s CPU 0.13s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 13.04s CPU 13.17s WALL ( 82036 calls) interpolate : 0.05s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 4.32s CPU 4.42s WALL ( 82381 calls) PWSCF : 30.22s CPU 31.29s WALL This run was terminated on: 20:54:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=