Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:52: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 20 5 1844 1372 197 Max 25 21 6 1857 1398 212 Sum 1759 1453 397 133081 99955 14587 bravais-lattice index = 14 lattice parameter (alat) = 8.8534 a.u. unit-cell volume = 1350.7491 (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)= 8.853366 celldm(2)= 1.000000 celldm(3)= 2.247599 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 2.247599 ) 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 0.444919 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 Se 6.00 78.96000 Se( 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 ) ( 1.1237994 ) 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 0.1483064), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1483064), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1483064), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1483064), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1483064), 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: 133081 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 99955 G-vectors FFT dimensions: ( 48, 48, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 350, 72) NL pseudopotentials 0.30 Mb ( 175, 112) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1848) G-vector shells 0.01 Mb ( 897) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 350, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.25 Mb ( 112, 2, 72) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 59.97453, renormalised to 60.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 20.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.5 secs total energy = -473.03837216 Ry Harris-Foulkes estimate = -473.11011075 Ry estimated scf accuracy < 0.15860704 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 3.1 total cpu time spent up to now is 16.1 secs total energy = -473.06147677 Ry Harris-Foulkes estimate = -473.07163546 Ry estimated scf accuracy < 0.01956083 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 2.7 total cpu time spent up to now is 21.0 secs total energy = -473.06614208 Ry Harris-Foulkes estimate = -473.06757443 Ry estimated scf accuracy < 0.00342228 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-06, avg # of iterations = 3.7 total cpu time spent up to now is 25.8 secs total energy = -473.06696428 Ry Harris-Foulkes estimate = -473.06708476 Ry estimated scf accuracy < 0.00036731 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 5.8 total cpu time spent up to now is 31.2 secs total energy = -473.06704845 Ry Harris-Foulkes estimate = -473.06704109 Ry estimated scf accuracy < 0.00000477 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-09, avg # of iterations = 3.0 total cpu time spent up to now is 36.9 secs total energy = -473.06705126 Ry Harris-Foulkes estimate = -473.06705086 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 41.5 secs total energy = -473.06705138 Ry Harris-Foulkes estimate = -473.06705134 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-11, avg # of iterations = 2.7 total cpu time spent up to now is 46.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12483 PWs) bands (ev): -47.8702 -47.8702 -47.8702 -47.8702 -47.7826 -47.7826 -47.7826 -47.7826 -19.9221 -19.9221 -19.9215 -19.9215 -19.8290 -19.8290 -19.8286 -19.8286 -19.7462 -19.7462 -19.7459 -19.7459 -19.7413 -19.7413 -19.7405 -19.7405 -19.6546 -19.6546 -19.6532 -19.6532 -19.6461 -19.6461 -19.6460 -19.6460 -10.0705 -10.0705 -9.8751 -9.8751 -7.4548 -7.4548 -6.9052 -6.9052 -0.8736 -0.8736 0.6160 0.6160 1.1798 1.1798 1.4077 1.4077 1.4455 1.4455 1.6809 1.6809 3.0779 3.0779 3.3217 3.3217 3.6174 3.6174 3.8822 3.8822 4.4680 4.4680 5.7990 5.7990 5.9190 5.9190 6.3910 6.3910 8.6751 8.6751 9.3116 9.3127 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 0.1483 ( 12538 PWs) bands (ev): -47.8702 -47.8702 -47.8702 -47.8702 -47.7826 -47.7826 -47.7826 -47.7826 -19.9220 -19.9220 -19.9218 -19.9218 -19.8290 -19.8290 -19.8287 -19.8287 -19.7462 -19.7462 -19.7461 -19.7461 -19.7412 -19.7412 -19.7409 -19.7409 -19.6543 -19.6543 -19.6536 -19.6536 -19.6462 -19.6462 -19.6461 -19.6461 -10.0263 -10.0263 -9.9292 -9.9292 -7.3198 -7.3198 -7.0463 -7.0463 -0.5540 -0.5540 0.1708 0.1708 1.2372 1.2372 1.3677 1.3677 1.4656 1.4656 1.6001 1.6001 3.2189 3.2189 3.4694 3.4694 3.4851 3.4851 3.7471 3.7471 4.8014 4.8014 5.3576 5.3576 6.3625 6.3625 6.7742 6.7742 8.3570 8.3571 8.6140 8.6140 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 ( 12542 PWs) bands (ev): -47.8702 -47.8702 -47.8702 -47.8702 -47.7826 -47.7826 -47.7826 -47.7826 -19.9227 -19.9227 -19.9225 -19.9225 -19.8298 -19.8298 -19.8292 -19.8292 -19.7474 -19.7474 -19.7473 -19.7473 -19.7412 -19.7412 -19.7407 -19.7407 -19.6546 -19.6546 -19.6537 -19.6537 -19.6470 -19.6470 -19.6468 -19.6468 -10.0113 -10.0113 -9.8507 -9.8507 -7.3724 -7.3724 -6.9183 -6.9183 -0.7763 -0.7763 0.3528 0.3528 0.9295 0.9295 1.0348 1.0348 1.2260 1.2260 1.5278 1.5278 2.6562 2.6562 2.9620 2.9620 3.1474 3.1474 3.7458 3.7458 5.0330 5.0330 6.5000 6.5000 6.7104 6.7104 6.7906 6.7906 8.7742 8.7743 9.0412 9.1967 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 0.1483 ( 12525 PWs) bands (ev): -47.8702 -47.8702 -47.8702 -47.8702 -47.7826 -47.7826 -47.7826 -47.7826 -19.9226 -19.9226 -19.9225 -19.9225 -19.8297 -19.8297 -19.8294 -19.8294 -19.7474 -19.7474 -19.7473 -19.7473 -19.7411 -19.7411 -19.7408 -19.7408 -19.6543 -19.6543 -19.6539 -19.6539 -19.6469 -19.6469 -19.6468 -19.6468 -9.9743 -9.9743 -9.8944 -9.8944 -7.2607 -7.2607 -7.0344 -7.0344 -0.4936 -0.4936 0.1153 0.1153 0.8058 0.8058 0.9240 0.9240 1.2635 1.2635 1.4221 1.4221 2.8825 2.8825 3.0839 3.0839 3.2841 3.2841 3.5886 3.5886 5.2108 5.2108 5.8558 5.8558 6.9738 6.9738 7.1508 7.1508 8.7897 8.7897 8.9105 8.9105 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 ( 12524 PWs) bands (ev): -47.8702 -47.8702 -47.8701 -47.8701 -47.7826 -47.7826 -47.7826 -47.7826 -19.9239 -19.9239 -19.9235 -19.9235 -19.8311 -19.8311 -19.8301 -19.8301 -19.7495 -19.7495 -19.7494 -19.7494 -19.7410 -19.7410 -19.7408 -19.7408 -19.6548 -19.6548 -19.6542 -19.6542 -19.6482 -19.6482 -19.6478 -19.6478 -9.9009 -9.9009 -9.8227 -9.8227 -7.2000 -7.2000 -6.9748 -6.9748 -0.5755 -0.5755 -0.2327 -0.2327 0.5725 0.5725 0.6598 0.6598 1.0111 1.0111 1.4156 1.4156 1.9471 1.9471 2.5349 2.5349 2.8343 2.8343 3.6759 3.6759 5.5804 5.5804 6.3017 6.3017 6.9544 6.9544 7.4742 7.4742 9.1884 9.1884 9.2348 9.2348 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 0.1483 ( 12499 PWs) bands (ev): -47.8701 -47.8701 -47.8701 -47.8701 -47.7826 -47.7826 -47.7825 -47.7825 -19.9238 -19.9238 -19.9236 -19.9236 -19.8308 -19.8308 -19.8303 -19.8303 -19.7494 -19.7494 -19.7494 -19.7494 -19.7410 -19.7410 -19.7408 -19.7408 -19.6546 -19.6546 -19.6543 -19.6543 -19.6480 -19.6480 -19.6478 -19.6478 -9.8821 -9.8821 -9.8431 -9.8431 -7.1445 -7.1445 -7.0320 -7.0320 -0.3677 -0.3677 -0.1357 -0.1357 0.2985 0.2985 0.3347 0.3347 1.0813 1.0813 1.2794 1.2794 2.3350 2.3350 2.6424 2.6424 3.0632 3.0632 3.4737 3.4737 5.4723 5.4723 5.8349 5.8349 7.1904 7.1904 7.6171 7.6171 8.9615 8.9615 9.5037 9.5037 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 ( 12503 PWs) bands (ev): -47.8702 -47.8702 -47.8701 -47.8701 -47.7826 -47.7826 -47.7826 -47.7826 -19.9241 -19.9241 -19.9229 -19.9229 -19.8307 -19.8307 -19.8300 -19.8300 -19.7498 -19.7498 -19.7482 -19.7482 -19.7415 -19.7415 -19.7404 -19.7404 -19.6545 -19.6545 -19.6542 -19.6542 -19.6480 -19.6480 -19.6476 -19.6476 -9.9257 -9.9257 -9.8248 -9.8248 -7.2427 -7.2427 -6.9545 -6.9545 -0.6229 -0.6229 0.0084 0.0084 0.5138 0.5138 0.7889 0.7889 1.0558 1.0558 1.2641 1.2641 2.2271 2.2271 2.4396 2.4396 2.9477 2.9477 3.5316 3.5316 5.5024 5.5024 6.4449 6.4449 7.7711 7.7711 7.9535 7.9535 8.5955 8.5955 8.7112 8.7112 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 0.1483 ( 12526 PWs) bands (ev): -47.8702 -47.8702 -47.8702 -47.8702 -47.7826 -47.7826 -47.7826 -47.7826 -19.9241 -19.9241 -19.9229 -19.9229 -19.8306 -19.8306 -19.8301 -19.8301 -19.7498 -19.7498 -19.7482 -19.7482 -19.7416 -19.7416 -19.7404 -19.7404 -19.6545 -19.6545 -19.6543 -19.6543 -19.6480 -19.6480 -19.6476 -19.6476 -9.9018 -9.9018 -9.8514 -9.8514 -7.1717 -7.1717 -7.0278 -7.0278 -0.3973 -0.3973 -0.0040 -0.0040 0.4567 0.4567 0.4772 0.4772 0.9944 0.9944 1.1242 1.1242 2.5594 2.5594 2.6726 2.6726 3.1091 3.1091 3.3251 3.3251 5.4839 5.4839 5.9620 5.9620 7.9229 7.9229 8.0210 8.0210 8.7770 8.7770 8.8113 8.8113 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 ( 12482 PWs) bands (ev): -47.8701 -47.8701 -47.8701 -47.8701 -47.7826 -47.7826 -47.7825 -47.7825 -19.9250 -19.9250 -19.9231 -19.9231 -19.8312 -19.8312 -19.8304 -19.8304 -19.7512 -19.7512 -19.7486 -19.7486 -19.7419 -19.7419 -19.7400 -19.7400 -19.6546 -19.6546 -19.6543 -19.6543 -19.6486 -19.6486 -19.6481 -19.6481 -9.8571 -9.8571 -9.8234 -9.8234 -7.1182 -7.1182 -7.0195 -7.0195 -0.4071 -0.4071 -0.3051 -0.3051 0.3517 0.3517 0.6550 0.6550 0.8768 0.8768 1.1038 1.1038 1.9170 1.9170 2.4453 2.4453 2.6256 2.6256 3.3913 3.3913 5.8908 5.8908 6.2159 6.2159 7.8026 7.8026 8.3746 8.3746 9.0789 9.0789 9.8296 9.8299 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 0.1483 ( 12490 PWs) bands (ev): -47.8701 -47.8701 -47.8701 -47.8701 -47.7825 -47.7825 -47.7825 -47.7825 -19.9250 -19.9250 -19.9231 -19.9231 -19.8312 -19.8312 -19.8305 -19.8305 -19.7512 -19.7512 -19.7486 -19.7486 -19.7419 -19.7419 -19.7401 -19.7401 -19.6545 -19.6545 -19.6544 -19.6544 -19.6486 -19.6486 -19.6481 -19.6481 -9.8488 -9.8488 -9.8319 -9.8319 -7.0939 -7.0939 -7.0446 -7.0446 -0.2518 -0.2518 -0.1878 -0.1878 0.2797 0.2797 0.3588 0.3588 0.7497 0.7497 0.9191 0.9191 2.3017 2.3017 2.6464 2.6464 2.8715 2.8715 3.1687 3.1687 5.6697 5.6697 5.8478 5.8478 7.9983 7.9983 8.3826 8.3826 9.5609 9.5610 9.6424 9.6424 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 4.1606 ev ! total energy = -473.06705139 Ry Harris-Foulkes estimate = -473.06705139 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -338.53179447 Ry hartree contribution = 186.33331199 Ry xc contribution = -85.22553512 Ry ewald contribution = -235.64303378 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaSe.save init_run : 1.55s CPU 1.62s WALL ( 1 calls) electrons : 43.62s CPU 44.02s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.41s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.06s CPU 38.35s WALL ( 9 calls) sum_band : 5.23s CPU 5.27s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 0.09s CPU 0.10s WALL ( 9 calls) mix_rho : 0.08s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 190 calls) cegterg : 37.79s CPU 38.04s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.07s WALL ( 90 calls) addusdens : 0.08s CPU 0.08s WALL ( 9 calls) Called by *egterg: h_psi : 26.33s CPU 26.55s WALL ( 400 calls) s_psi : 0.36s CPU 0.34s WALL ( 400 calls) g_psi : 0.03s CPU 0.02s WALL ( 300 calls) cdiaghg : 9.67s CPU 9.70s WALL ( 380 calls) cegterg:over : 0.96s CPU 0.98s WALL ( 300 calls) cegterg:upda : 0.66s CPU 0.63s WALL ( 300 calls) cegterg:last : 0.25s CPU 0.25s WALL ( 90 calls) cdiaghg:chol : 0.35s CPU 0.36s WALL ( 380 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 380 calls) cdiaghg:para : 0.90s CPU 0.90s WALL ( 760 calls) Called by h_psi: h_psi:vloc : 25.35s CPU 25.58s WALL ( 400 calls) h_psi:vnl : 0.94s CPU 0.93s WALL ( 400 calls) add_vuspsi : 0.35s CPU 0.32s WALL ( 400 calls) General routines calbec : 0.78s CPU 0.79s WALL ( 490 calls) fft : 0.28s CPU 0.29s WALL ( 273 calls) ffts : 0.06s CPU 0.05s WALL ( 72 calls) fftw : 29.47s CPU 29.69s WALL ( 81392 calls) interpolate : 0.12s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 23.63s CPU 23.99s WALL ( 81737 calls) PWSCF : 48.86s CPU 50.13s WALL This run was terminated on: 7:52:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=