Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:18 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 49 49 13 3109 3109 433 Max 50 50 14 3118 3118 438 Sum 3553 3553 967 224051 224051 31299 bravais-lattice index = 14 lattice parameter (alat) = 8.0294 a.u. unit-cell volume = 1587.2189 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.029446 celldm(2)= 1.688397 celldm(3)= 1.815957 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 1.688397 0.000000 ) a(3) = ( 0.000000 0.000000 1.815957 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.592278 -0.000000 ) b(3) = ( 0.000000 0.000000 0.550674 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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. # 3 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 Li 3.00 6.94100 Li( 1.00) Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8441986 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9079783 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8441986 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9079783 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8441986 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9079783 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8441986 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9079783 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1835580), wk = 0.0444444 k( 3) = ( 0.0000000 0.1974259 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1974259 0.1835580), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1835580), wk = 0.0888889 k( 7) = ( 0.2000000 0.1974259 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1974259 0.1835580), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1835580), wk = 0.0888889 k( 11) = ( 0.4000000 0.1974259 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1974259 0.1835580), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 224051 G-vectors FFT dimensions: ( 54, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 814, 86) NL pseudopotentials 1.04 Mb ( 407, 168) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3111) G-vector shells 0.01 Mb ( 1544) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.27 Mb ( 814, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.44 Mb ( 168, 2, 86) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 71.95610, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 37.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 4.8 total cpu time spent up to now is 21.9 secs total energy = -532.97682876 Ry Harris-Foulkes estimate = -533.15833488 Ry estimated scf accuracy < 0.30525626 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 3.4 total cpu time spent up to now is 29.8 secs total energy = -533.04671491 Ry Harris-Foulkes estimate = -533.08607586 Ry estimated scf accuracy < 0.07216093 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 2.7 total cpu time spent up to now is 37.2 secs total energy = -533.06293140 Ry Harris-Foulkes estimate = -533.06303702 Ry estimated scf accuracy < 0.00202348 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 7.3 total cpu time spent up to now is 46.1 secs total energy = -533.06323145 Ry Harris-Foulkes estimate = -533.06332667 Ry estimated scf accuracy < 0.00024026 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.8 secs total energy = -533.06328417 Ry Harris-Foulkes estimate = -533.06327901 Ry estimated scf accuracy < 0.00000676 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 62.1 secs total energy = -533.06328752 Ry Harris-Foulkes estimate = -533.06328745 Ry estimated scf accuracy < 0.00000032 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 70.0 secs total energy = -533.06328760 Ry Harris-Foulkes estimate = -533.06328759 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 3.0 total cpu time spent up to now is 78.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27981 PWs) bands (ev): -47.8052 -47.8052 -47.8045 -47.8045 -47.8039 -47.8039 -47.8032 -47.8032 -41.6912 -41.6912 -41.6911 -41.6911 -41.6878 -41.6878 -41.6877 -41.6877 -19.8658 -19.8658 -19.8619 -19.8619 -19.8578 -19.8578 -19.8516 -19.8516 -19.6954 -19.6954 -19.6935 -19.6935 -19.6866 -19.6866 -19.6790 -19.6790 -19.6771 -19.6771 -19.6707 -19.6707 -19.6677 -19.6677 -19.6653 -19.6653 -8.1821 -8.1821 -7.8021 -7.8021 -7.7668 -7.7668 -7.7651 -7.7651 0.2867 0.2867 0.6560 0.6560 1.0059 1.0059 1.4981 1.4981 1.8870 1.8870 2.0590 2.0590 2.5312 2.5312 2.7282 2.7282 2.7575 2.7575 2.8317 2.8317 3.1707 3.1707 3.2700 3.2700 5.6489 5.6489 7.3023 7.3023 7.3794 7.3794 7.8942 7.8942 8.0214 8.0214 9.3053 9.3053 9.4306 9.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1836 ( 27977 PWs) bands (ev): -47.8051 -47.8051 -47.8048 -47.8048 -47.8037 -47.8037 -47.8034 -47.8034 -41.6912 -41.6912 -41.6911 -41.6911 -41.6878 -41.6878 -41.6877 -41.6877 -19.8652 -19.8652 -19.8634 -19.8634 -19.8557 -19.8557 -19.8528 -19.8528 -19.6949 -19.6949 -19.6939 -19.6939 -19.6852 -19.6852 -19.6819 -19.6819 -19.6747 -19.6747 -19.6721 -19.6721 -19.6668 -19.6668 -19.6657 -19.6657 -8.1102 -8.1102 -7.9411 -7.9411 -7.7472 -7.7472 -7.7257 -7.7257 0.4176 0.4176 0.8841 0.8841 1.1094 1.1094 1.3616 1.3616 2.0049 2.0049 2.1770 2.1770 2.2384 2.2384 2.4937 2.4937 2.5117 2.5117 2.8370 2.8370 2.9185 2.9185 3.1148 3.1148 6.4939 6.4939 7.2679 7.2679 7.8690 7.8690 7.9163 7.9163 8.2149 8.2149 9.3007 9.3007 9.3216 9.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1974-0.0000 ( 27928 PWs) bands (ev): -47.8050 -47.8050 -47.8047 -47.8047 -47.8037 -47.8037 -47.8034 -47.8034 -41.6912 -41.6912 -41.6911 -41.6911 -41.6877 -41.6877 -41.6877 -41.6877 -19.8648 -19.8648 -19.8628 -19.8628 -19.8561 -19.8561 -19.8531 -19.8531 -19.6945 -19.6945 -19.6937 -19.6937 -19.6842 -19.6842 -19.6806 -19.6806 -19.6749 -19.6749 -19.6708 -19.6708 -19.6695 -19.6695 -19.6673 -19.6673 -8.0923 -8.0923 -7.8996 -7.8996 -7.7713 -7.7713 -7.7671 -7.7671 0.4912 0.4912 0.6256 0.6256 0.8010 0.8010 1.8455 1.8455 2.1623 2.1623 2.2485 2.2485 2.3336 2.3336 2.4826 2.4826 2.6972 2.6972 2.8298 2.8298 2.9102 2.9102 3.0703 3.0703 6.5322 6.5322 6.7693 6.7693 7.1680 7.1680 7.2883 7.2883 8.3667 8.3667 8.8876 8.8876 9.0830 9.0831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1974 0.1836 ( 28013 PWs) bands (ev): -47.8050 -47.8050 -47.8048 -47.8048 -47.8036 -47.8036 -47.8035 -47.8035 -41.6912 -41.6912 -41.6912 -41.6912 -41.6878 -41.6878 -41.6877 -41.6877 -19.8643 -19.8643 -19.8633 -19.8633 -19.8554 -19.8554 -19.8538 -19.8538 -19.6942 -19.6942 -19.6937 -19.6937 -19.6835 -19.6835 -19.6818 -19.6818 -19.6740 -19.6740 -19.6722 -19.6722 -19.6686 -19.6686 -19.6677 -19.6677 -8.0332 -8.0332 -7.9154 -7.9154 -7.8186 -7.8186 -7.7720 -7.7720 0.6713 0.6713 0.8607 0.8607 0.9567 0.9567 1.6647 1.6647 1.8146 1.8146 2.1723 2.1723 2.2948 2.2948 2.4726 2.4726 2.5913 2.5913 2.7383 2.7383 2.8368 2.8368 2.9702 2.9702 6.7914 6.7914 6.9497 6.9497 7.5090 7.5090 7.8761 7.8761 8.2994 8.2994 8.7154 8.7154 8.9680 8.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 28030 PWs) bands (ev): -47.8050 -47.8050 -47.8044 -47.8044 -47.8040 -47.8040 -47.8033 -47.8033 -41.6909 -41.6909 -41.6907 -41.6907 -41.6880 -41.6880 -41.6880 -41.6880 -19.8654 -19.8654 -19.8615 -19.8615 -19.8589 -19.8589 -19.8532 -19.8532 -19.6946 -19.6946 -19.6936 -19.6936 -19.6865 -19.6865 -19.6823 -19.6823 -19.6761 -19.6761 -19.6730 -19.6730 -19.6675 -19.6675 -19.6661 -19.6661 -8.0914 -8.0914 -7.7581 -7.7581 -7.7442 -7.7442 -7.7290 -7.7290 0.5020 0.5020 0.6717 0.6717 1.1566 1.1566 1.5717 1.5717 1.6756 1.6756 1.8421 1.8421 2.0249 2.0249 2.0434 2.0434 2.1433 2.1433 2.5710 2.5710 2.8478 2.8478 3.1655 3.1655 6.5464 6.5464 7.2114 7.2114 8.3845 8.3845 8.5822 8.5822 8.7223 8.7223 8.8922 8.8922 9.1135 9.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1836 ( 28015 PWs) bands (ev): -47.8049 -47.8049 -47.8046 -47.8046 -47.8037 -47.8037 -47.8034 -47.8034 -41.6908 -41.6908 -41.6908 -41.6908 -41.6880 -41.6880 -41.6880 -41.6880 -19.8648 -19.8648 -19.8631 -19.8631 -19.8569 -19.8569 -19.8543 -19.8543 -19.6942 -19.6942 -19.6937 -19.6937 -19.6859 -19.6859 -19.6836 -19.6836 -19.6753 -19.6753 -19.6733 -19.6733 -19.6673 -19.6673 -19.6664 -19.6664 -8.0290 -8.0290 -7.8835 -7.8835 -7.7147 -7.7147 -7.7013 -7.7013 0.6162 0.6162 0.9717 0.9717 1.0684 1.0684 1.3359 1.3359 1.4858 1.4858 1.8980 1.8980 1.9326 1.9326 2.1721 2.1721 2.2698 2.2698 2.5774 2.5774 2.7007 2.7007 3.0050 3.0050 6.9985 6.9985 7.7138 7.7138 8.1090 8.1090 8.2874 8.2874 8.4934 8.4934 8.8675 8.8675 9.1230 9.1230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1974-0.0000 ( 28009 PWs) bands (ev): -47.8049 -47.8049 -47.8045 -47.8045 -47.8038 -47.8038 -47.8035 -47.8035 -41.6908 -41.6908 -41.6908 -41.6908 -41.6880 -41.6880 -41.6880 -41.6880 -19.8644 -19.8644 -19.8624 -19.8624 -19.8574 -19.8574 -19.8546 -19.8546 -19.6939 -19.6939 -19.6933 -19.6933 -19.6850 -19.6850 -19.6829 -19.6829 -19.6745 -19.6745 -19.6722 -19.6722 -19.6698 -19.6698 -19.6683 -19.6683 -8.0120 -8.0120 -7.8433 -7.8433 -7.7417 -7.7417 -7.7366 -7.7366 0.6454 0.6454 0.7802 0.7802 0.9453 0.9453 1.4338 1.4338 1.7237 1.7237 1.7680 1.7680 2.1710 2.1710 2.3075 2.3075 2.4060 2.4060 2.4806 2.4806 2.7003 2.7003 2.8629 2.8629 6.9874 6.9874 7.3917 7.3917 7.5104 7.5104 7.7904 7.7904 8.6191 8.6191 8.6628 8.6628 9.3160 9.3831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1974 0.1836 ( 28024 PWs) bands (ev): -47.8048 -47.8048 -47.8047 -47.8047 -47.8037 -47.8037 -47.8036 -47.8036 -41.6908 -41.6908 -41.6908 -41.6908 -41.6880 -41.6880 -41.6880 -41.6880 -19.8639 -19.8639 -19.8630 -19.8630 -19.8566 -19.8566 -19.8552 -19.8552 -19.6936 -19.6936 -19.6933 -19.6933 -19.6847 -19.6847 -19.6835 -19.6835 -19.6743 -19.6743 -19.6727 -19.6727 -19.6694 -19.6694 -19.6685 -19.6685 -7.9614 -7.9614 -7.8601 -7.8601 -7.7779 -7.7779 -7.7400 -7.7400 0.7864 0.7864 0.8768 0.8768 0.9689 0.9689 1.3889 1.3889 1.7472 1.7472 1.8583 1.8583 1.9643 1.9643 2.1131 2.1131 2.3751 2.3751 2.4797 2.4797 2.6882 2.6882 2.8331 2.8331 7.1282 7.1282 7.4573 7.4573 7.7608 7.7608 7.9460 7.9460 8.4944 8.4944 8.5554 8.5554 9.3254 9.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 28048 PWs) bands (ev): -47.8047 -47.8047 -47.8043 -47.8043 -47.8040 -47.8040 -47.8036 -47.8036 -41.6899 -41.6899 -41.6898 -41.6898 -41.6888 -41.6888 -41.6888 -41.6888 -19.8640 -19.8640 -19.8615 -19.8615 -19.8600 -19.8600 -19.8569 -19.8569 -19.6933 -19.6933 -19.6925 -19.6925 -19.6877 -19.6877 -19.6865 -19.6865 -19.6764 -19.6764 -19.6756 -19.6756 -19.6676 -19.6676 -19.6671 -19.6671 -7.8936 -7.8936 -7.7543 -7.7543 -7.6806 -7.6806 -7.6692 -7.6692 0.5142 0.5142 0.8550 0.8550 1.0090 1.0090 1.2046 1.2046 1.3226 1.3226 1.5989 1.5989 1.6948 1.6948 1.7752 1.7752 1.9618 1.9618 2.3139 2.3139 2.3890 2.3890 2.8143 2.8143 6.8846 6.8846 7.5477 7.5477 7.8475 7.8475 8.5286 8.5286 8.9933 8.9933 9.2094 9.2094 9.3726 9.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1836 ( 28028 PWs) bands (ev): -47.8046 -47.8046 -47.8044 -47.8044 -47.8038 -47.8038 -47.8037 -47.8037 -41.6899 -41.6899 -41.6898 -41.6898 -41.6888 -41.6888 -41.6888 -41.6888 -19.8636 -19.8636 -19.8625 -19.8625 -19.8589 -19.8589 -19.8575 -19.8575 -19.6928 -19.6928 -19.6923 -19.6923 -19.6883 -19.6883 -19.6872 -19.6872 -19.6762 -19.6762 -19.6752 -19.6752 -19.6676 -19.6676 -19.6672 -19.6672 -7.8613 -7.8613 -7.7929 -7.7929 -7.6744 -7.6744 -7.6700 -7.6700 0.4785 0.4785 0.6209 0.6209 1.1107 1.1107 1.1937 1.1937 1.3155 1.3155 1.4856 1.4856 1.6734 1.6734 1.8225 1.8225 2.2439 2.2439 2.5168 2.5168 2.5479 2.5479 2.7497 2.7497 7.1827 7.1827 7.4179 7.4179 7.5028 7.5028 7.7411 7.7411 7.9606 7.9606 8.1705 8.1705 9.4153 9.4153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1974-0.0000 ( 28082 PWs) bands (ev): -47.8045 -47.8045 -47.8042 -47.8042 -47.8041 -47.8041 -47.8038 -47.8038 -41.6899 -41.6899 -41.6899 -41.6899 -41.6888 -41.6888 -41.6888 -41.6888 -19.8630 -19.8630 -19.8610 -19.8610 -19.8603 -19.8603 -19.8580 -19.8580 -19.6922 -19.6922 -19.6915 -19.6915 -19.6879 -19.6879 -19.6871 -19.6871 -19.6747 -19.6747 -19.6739 -19.6739 -19.6702 -19.6702 -19.6696 -19.6696 -7.8421 -7.8421 -7.7348 -7.7348 -7.7338 -7.7338 -7.6921 -7.6921 0.6766 0.6766 0.8820 0.8820 0.9065 0.9065 0.9622 0.9622 1.3027 1.3027 1.4150 1.4150 1.7468 1.7468 1.9158 1.9158 2.2129 2.2129 2.3280 2.3280 2.5215 2.5215 2.7712 2.7712 7.3158 7.3158 7.3493 7.3493 7.6999 7.6999 7.7351 7.7351 8.5170 8.5170 8.9077 8.9077 9.3544 9.3552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1974 0.1836 ( 28032 PWs) bands (ev): -47.8045 -47.8045 -47.8043 -47.8043 -47.8039 -47.8039 -47.8038 -47.8038 -41.6899 -41.6899 -41.6899 -41.6899 -41.6888 -41.6888 -41.6888 -41.6888 -19.8626 -19.8626 -19.8618 -19.8618 -19.8594 -19.8594 -19.8584 -19.8584 -19.6921 -19.6921 -19.6917 -19.6917 -19.6879 -19.6879 -19.6872 -19.6872 -19.6747 -19.6747 -19.6739 -19.6739 -19.6700 -19.6700 -19.6696 -19.6696 -7.8175 -7.8175 -7.7670 -7.7670 -7.7182 -7.7182 -7.7002 -7.7002 0.5234 0.5234 0.6086 0.6086 0.8433 0.8433 0.8978 0.8978 1.5441 1.5441 1.7684 1.7684 1.9344 1.9344 2.0208 2.0208 2.1809 2.1809 2.3621 2.3621 2.5836 2.5836 2.6807 2.6807 6.9031 6.9031 7.1306 7.1306 7.3208 7.3208 7.6733 7.6733 8.3311 8.3311 8.6071 8.6071 8.8306 8.8306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0870 ev ! total energy = -533.06328761 Ry Harris-Foulkes estimate = -533.06328761 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -363.31092891 Ry hartree contribution = 196.72513198 Ry xc contribution = -100.06491207 Ry ewald contribution = -266.41257861 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaLiSe.save init_run : 4.24s CPU 4.33s WALL ( 1 calls) electrons : 70.70s CPU 72.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 4.06s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 61.61s CPU 63.33s WALL ( 9 calls) sum_band : 8.72s CPU 8.83s 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 : 0.09s CPU 0.09s WALL ( 9 calls) newd : 0.20s CPU 0.20s WALL ( 9 calls) mix_rho : 0.05s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 228 calls) cegterg : 60.04s CPU 61.58s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.13s WALL ( 108 calls) addusdens : 0.15s CPU 0.19s WALL ( 9 calls) Called by *egterg: h_psi : 45.55s CPU 46.07s WALL ( 521 calls) s_psi : 1.21s CPU 1.22s WALL ( 521 calls) g_psi : 0.06s CPU 0.08s WALL ( 401 calls) cdiaghg : 10.26s CPU 10.28s WALL ( 497 calls) cegterg:over : 2.50s CPU 2.53s WALL ( 401 calls) cegterg:upda : 2.04s CPU 2.04s WALL ( 401 calls) cegterg:last : 0.78s CPU 0.76s WALL ( 108 calls) cdiaghg:chol : 0.41s CPU 0.41s WALL ( 497 calls) cdiaghg:inve : 0.25s CPU 0.28s WALL ( 497 calls) cdiaghg:para : 0.66s CPU 0.63s WALL ( 994 calls) Called by h_psi: h_psi:vloc : 42.57s CPU 43.05s WALL ( 521 calls) h_psi:vnl : 2.90s CPU 2.92s WALL ( 521 calls) add_vuspsi : 1.28s CPU 1.26s WALL ( 521 calls) General routines calbec : 2.19s CPU 2.22s WALL ( 629 calls) fft : 0.18s CPU 0.16s WALL ( 173 calls) fftw : 48.52s CPU 48.93s WALL ( 119372 calls) Parallel routines fft_scatter : 29.35s CPU 29.00s WALL ( 119545 calls) PWSCF : 1m21.84s CPU 1m25.33s WALL This run was terminated on: 6:54:43 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=