Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 6:33 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 31 31 8 1851 1815 256 Max 32 32 9 1864 1832 267 Sum 2289 2249 613 133735 131183 18697 bravais-lattice index = 14 lattice parameter (alat) = 9.4297 a.u. unit-cell volume = 1358.8923 (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)= 9.429733 celldm(2)= 1.000000 celldm(3)= 1.620641 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 1.620641 ) 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 0.617040 ) 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 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 Se 6.00 78.96000 Se( 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 0.2056799), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2056799), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2056799), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2056799), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2056799), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2056799), 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: 133735 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 131183 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 468, 58) NL pseudopotentials 0.64 Mb ( 234, 180) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1853) G-vector shells 0.01 Mb ( 897) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 468, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.32 Mb ( 180, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.91089, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 71.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 7.3 secs total energy = -315.42797934 Ry Harris-Foulkes estimate = -315.82986441 Ry estimated scf accuracy < 0.53772505 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.2 total cpu time spent up to now is 11.7 secs total energy = -315.56666362 Ry Harris-Foulkes estimate = -315.73959116 Ry estimated scf accuracy < 0.32039150 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.1 total cpu time spent up to now is 15.1 secs total energy = -315.64315624 Ry Harris-Foulkes estimate = -315.64898894 Ry estimated scf accuracy < 0.01298291 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 7.5 total cpu time spent up to now is 20.4 secs total energy = -315.64623424 Ry Harris-Foulkes estimate = -315.64831627 Ry estimated scf accuracy < 0.00522556 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 3.3 total cpu time spent up to now is 24.1 secs total energy = -315.64730545 Ry Harris-Foulkes estimate = -315.64729002 Ry estimated scf accuracy < 0.00010132 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 4.2 total cpu time spent up to now is 28.0 secs total energy = -315.64733283 Ry Harris-Foulkes estimate = -315.64733373 Ry estimated scf accuracy < 0.00000367 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-09, avg # of iterations = 3.8 total cpu time spent up to now is 32.4 secs total energy = -315.64733444 Ry Harris-Foulkes estimate = -315.64733430 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-10, avg # of iterations = 3.1 total cpu time spent up to now is 36.5 secs total energy = -315.64733457 Ry Harris-Foulkes estimate = -315.64733458 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-11, avg # of iterations = 2.5 total cpu time spent up to now is 39.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16427 PWs) bands (ev): -46.8637 -46.8637 -46.8608 -46.8608 -18.9234 -18.9234 -18.9075 -18.9075 -18.7484 -18.7484 -18.7420 -18.7420 -18.7371 -18.7371 -18.7171 -18.7171 -15.8742 -15.8742 -15.7491 -15.7491 -6.3568 -6.3568 -6.3434 -6.3434 -4.7509 -4.7509 -4.3887 -4.3887 -3.4187 -3.4187 -3.3042 -3.3042 -2.9355 -2.9355 -2.8984 -2.8984 3.0713 3.0713 3.6445 3.6445 3.6889 3.6889 3.9214 3.9214 3.9852 3.9852 4.0978 4.0978 6.3722 6.3722 6.7303 6.7303 8.3297 8.3297 8.4577 8.4577 8.8358 8.8358 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 0.2057 ( 16444 PWs) bands (ev): -46.8637 -46.8637 -46.8608 -46.8608 -18.9234 -18.9234 -18.9075 -18.9075 -18.7484 -18.7484 -18.7421 -18.7421 -18.7371 -18.7371 -18.7171 -18.7171 -15.8729 -15.8729 -15.7503 -15.7503 -6.4647 -6.4647 -6.2552 -6.2552 -4.7423 -4.7423 -4.3741 -4.3741 -3.3946 -3.3946 -3.3014 -3.3014 -2.9034 -2.9034 -2.9016 -2.9016 2.6993 2.6993 3.5784 3.5784 3.6247 3.6247 3.8048 3.8048 4.0068 4.0068 4.2232 4.2232 6.8377 6.8377 7.1304 7.1304 8.0059 8.0059 8.3158 8.3158 9.0769 9.0770 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 ( 16475 PWs) bands (ev): -46.8634 -46.8634 -46.8611 -46.8611 -18.9219 -18.9219 -18.9090 -18.9090 -18.7457 -18.7457 -18.7418 -18.7418 -18.7378 -18.7378 -18.7204 -18.7204 -15.8582 -15.8582 -15.7568 -15.7568 -6.3797 -6.3797 -6.3631 -6.3631 -4.7195 -4.7195 -4.4175 -4.4175 -3.3957 -3.3957 -3.2688 -3.2688 -2.9752 -2.9752 -2.9070 -2.9070 3.1636 3.1636 3.3449 3.3449 3.5295 3.5295 3.7500 3.7500 3.8471 3.8471 3.9898 3.9898 7.0923 7.0923 7.2370 7.2370 8.0567 8.0567 8.5464 8.5465 8.6755 8.6755 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 0.2057 ( 16422 PWs) bands (ev): -46.8634 -46.8634 -46.8611 -46.8611 -18.9218 -18.9218 -18.9089 -18.9089 -18.7457 -18.7457 -18.7417 -18.7417 -18.7378 -18.7378 -18.7204 -18.7204 -15.8571 -15.8571 -15.7577 -15.7577 -6.4689 -6.4689 -6.2967 -6.2967 -4.7078 -4.7078 -4.4007 -4.4007 -3.3695 -3.3695 -3.2649 -3.2649 -2.9481 -2.9481 -2.9117 -2.9117 2.7927 2.7927 3.1334 3.1334 3.6339 3.6339 3.6800 3.6800 3.9361 3.9361 4.0397 4.0397 7.3113 7.3113 7.6994 7.6994 8.1117 8.1117 8.4804 8.4804 8.8204 8.8204 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 ( 16431 PWs) bands (ev): -46.8627 -46.8627 -46.8618 -46.8618 -18.9177 -18.9177 -18.9128 -18.9128 -18.7409 -18.7409 -18.7394 -18.7394 -18.7381 -18.7381 -18.7286 -18.7286 -15.8201 -15.8201 -15.7813 -15.7813 -6.4127 -6.4127 -6.4027 -6.4027 -4.6242 -4.6242 -4.5025 -4.5025 -3.3151 -3.3151 -3.2278 -3.2278 -3.0268 -3.0268 -2.9593 -2.9593 2.9554 2.9554 2.9771 2.9771 3.5341 3.5341 3.6292 3.6292 3.7092 3.7092 3.8906 3.8906 7.5071 7.5071 7.7565 7.7565 8.4030 8.4030 8.4960 8.4960 8.5707 8.5707 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 0.2057 ( 16434 PWs) bands (ev): -46.8627 -46.8627 -46.8618 -46.8618 -18.9178 -18.9178 -18.9128 -18.9128 -18.7409 -18.7409 -18.7394 -18.7394 -18.7381 -18.7381 -18.7286 -18.7286 -15.8197 -15.8197 -15.7816 -15.7816 -6.4554 -6.4554 -6.3881 -6.3881 -4.6067 -4.6067 -4.4833 -4.4833 -3.2856 -3.2856 -3.2076 -3.2076 -3.0212 -3.0212 -2.9667 -2.9667 2.7530 2.7530 2.8142 2.8142 3.4938 3.4938 3.6032 3.6032 3.7172 3.7172 3.8772 3.8772 7.7954 7.7954 8.0649 8.0649 8.4925 8.4925 8.6939 8.6939 8.8917 8.8917 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 ( 16419 PWs) bands (ev): -46.8632 -46.8632 -46.8613 -46.8613 -18.9208 -18.9208 -18.9103 -18.9103 -18.7465 -18.7465 -18.7395 -18.7395 -18.7383 -18.7383 -18.7217 -18.7217 -15.8445 -15.8445 -15.7623 -15.7623 -6.3769 -6.3769 -6.3610 -6.3610 -4.7122 -4.7122 -4.4576 -4.4576 -3.4381 -3.4381 -3.2027 -3.2027 -3.0201 -3.0201 -2.9529 -2.9529 3.1110 3.1110 3.3282 3.3282 3.5438 3.5438 3.5640 3.5640 3.7638 3.7638 3.9432 3.9432 7.3160 7.3160 7.5868 7.5868 8.3565 8.3565 8.3823 8.3823 8.5714 8.5714 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 0.2057 ( 16443 PWs) bands (ev): -46.8632 -46.8632 -46.8613 -46.8613 -18.9208 -18.9208 -18.9103 -18.9103 -18.7465 -18.7465 -18.7395 -18.7395 -18.7383 -18.7383 -18.7217 -18.7217 -15.8436 -15.8436 -15.7631 -15.7631 -6.4511 -6.4511 -6.3114 -6.3114 -4.6987 -4.6987 -4.4415 -4.4415 -3.4122 -3.4122 -3.1932 -3.1932 -3.0017 -3.0017 -2.9554 -2.9554 2.7973 2.7973 3.1936 3.1936 3.4200 3.4200 3.5829 3.5829 3.8522 3.8522 3.9840 3.9840 7.6737 7.6737 7.9863 7.9863 8.3840 8.3840 8.8121 8.8121 8.8549 8.8549 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 ( 16399 PWs) bands (ev): -46.8626 -46.8626 -46.8619 -46.8619 -18.9178 -18.9178 -18.9137 -18.9137 -18.7459 -18.7459 -18.7430 -18.7430 -18.7320 -18.7320 -18.7258 -18.7258 -15.8126 -15.8126 -15.7811 -15.7811 -6.3715 -6.3715 -6.3640 -6.3640 -4.6590 -4.6590 -4.5548 -4.5548 -3.4126 -3.4126 -3.1969 -3.1969 -3.1379 -3.1379 -2.9759 -2.9759 3.0013 3.0013 3.0936 3.0936 3.4788 3.4788 3.5573 3.5573 3.7436 3.7436 3.8903 3.8903 7.6132 7.6132 7.6349 7.6349 7.9917 7.9917 8.3444 8.3444 9.1716 9.1716 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 0.2057 ( 16412 PWs) bands (ev): -46.8626 -46.8626 -46.8619 -46.8619 -18.9178 -18.9178 -18.9138 -18.9138 -18.7459 -18.7459 -18.7430 -18.7430 -18.7320 -18.7320 -18.7258 -18.7258 -15.8122 -15.8122 -15.7813 -15.7813 -6.4081 -6.4081 -6.3546 -6.3546 -4.6435 -4.6435 -4.5392 -4.5392 -3.3855 -3.3855 -3.1699 -3.1699 -3.1394 -3.1394 -2.9773 -2.9773 2.7591 2.7591 2.9211 2.9211 3.4986 3.4986 3.6225 3.6225 3.7146 3.7146 3.8274 3.8274 7.8702 7.8702 7.9559 7.9559 8.4688 8.4688 8.8568 8.8568 9.2424 9.2425 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 ( 16403 PWs) bands (ev): -46.8624 -46.8624 -46.8621 -46.8621 -18.9174 -18.9174 -18.9158 -18.9158 -18.7487 -18.7487 -18.7475 -18.7475 -18.7261 -18.7261 -18.7238 -18.7238 -15.7965 -15.7965 -15.7845 -15.7845 -6.3009 -6.3009 -6.2964 -6.2964 -4.7078 -4.7078 -4.6623 -4.6623 -3.4679 -3.4679 -3.3484 -3.3484 -3.1545 -3.1545 -3.0480 -3.0480 3.0538 3.0538 3.1705 3.1705 3.4940 3.4940 3.5515 3.5515 3.7580 3.7580 3.8053 3.8053 7.6523 7.6523 7.8256 7.8256 7.8790 7.8790 8.1683 8.1683 10.1231 10.1231 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 0.2057 ( 16383 PWs) bands (ev): -46.8624 -46.8624 -46.8621 -46.8621 -18.9174 -18.9174 -18.9159 -18.9159 -18.7487 -18.7487 -18.7475 -18.7475 -18.7260 -18.7260 -18.7238 -18.7238 -15.7964 -15.7964 -15.7846 -15.7846 -6.3215 -6.3215 -6.3018 -6.3018 -4.6948 -4.6948 -4.6506 -4.6506 -3.4443 -3.4443 -3.3354 -3.3354 -3.1419 -3.1419 -3.0451 -3.0451 2.8441 2.8441 3.0761 3.0761 3.4058 3.4058 3.5824 3.5824 3.7081 3.7081 3.8044 3.8044 7.9009 7.9009 8.0331 8.0331 8.6357 8.6357 8.9922 8.9922 9.6112 9.6112 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 4.8027 ev ! total energy = -315.64733457 Ry Harris-Foulkes estimate = -315.64733457 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.97913303 Ry hartree contribution = 113.68431022 Ry xc contribution = -55.30324983 Ry ewald contribution = -176.04926193 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsNaSe.save init_run : 1.47s CPU 1.96s WALL ( 1 calls) electrons : 36.42s CPU 36.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.97s CPU 1.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 30.63s CPU 30.99s WALL ( 9 calls) sum_band : 3.95s CPU 4.02s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.84s CPU 1.85s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 228 calls) cegterg : 28.82s CPU 29.16s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.07s WALL ( 108 calls) addusdens : 0.08s CPU 0.08s WALL ( 9 calls) Called by *egterg: h_psi : 20.23s CPU 20.49s WALL ( 549 calls) s_psi : 0.38s CPU 0.45s WALL ( 549 calls) g_psi : 0.05s CPU 0.03s WALL ( 429 calls) cdiaghg : 6.55s CPU 6.50s WALL ( 537 calls) cegterg:over : 0.98s CPU 0.95s WALL ( 429 calls) cegterg:upda : 0.69s CPU 0.75s WALL ( 429 calls) cegterg:last : 0.19s CPU 0.22s WALL ( 108 calls) cdiaghg:chol : 0.26s CPU 0.28s WALL ( 537 calls) cdiaghg:inve : 0.17s CPU 0.16s WALL ( 537 calls) cdiaghg:para : 0.34s CPU 0.37s WALL ( 1074 calls) Called by h_psi: h_psi:vloc : 18.14s CPU 18.43s WALL ( 549 calls) h_psi:vnl : 2.05s CPU 2.01s WALL ( 549 calls) add_vuspsi : 1.09s CPU 1.10s WALL ( 549 calls) General routines calbec : 1.23s CPU 1.20s WALL ( 657 calls) fft : 0.15s CPU 0.15s WALL ( 294 calls) ffts : 0.03s CPU 0.04s WALL ( 76 calls) fftw : 20.75s CPU 21.01s WALL ( 83288 calls) interpolate : 0.07s CPU 0.08s WALL ( 76 calls) Parallel routines fft_scatter : 12.03s CPU 12.41s WALL ( 83658 calls) PWSCF : 41.00s CPU 42.77s WALL This run was terminated on: 15: 7:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=