Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:45:27 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 135 80 22 5167 2382 346 Max 136 81 23 5171 2409 349 Sum 9721 5813 1605 372201 172409 25019 bravais-lattice index = 14 lattice parameter (alat) = 18.0658 a.u. unit-cell volume = 3046.7670 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 18.065780 celldm(2)= 1.000000 celldm(3)= 0.516736 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 0.516736 ) 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 1.935223 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3225371), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6450742), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9676113), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3225371), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6450742), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9676113), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3225371), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6450742), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9676113), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 372201 G-vectors FFT dimensions: ( 120, 120, 60) Smooth grid: 172409 G-vectors FFT dimensions: ( 90, 90, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 612, 120) NL pseudopotentials 1.59 Mb ( 306, 340) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5171) G-vector shells 0.02 Mb ( 2534) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.48 Mb ( 612, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.25 Mb ( 340, 2, 120) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 99.99437, renormalised to 100.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 68.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.6 secs total energy = -990.72703819 Ry Harris-Foulkes estimate = -991.41763581 Ry estimated scf accuracy < 0.91347951 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 5.9 total cpu time spent up to now is 47.4 secs total energy = -989.21975794 Ry Harris-Foulkes estimate = -993.14324944 Ry estimated scf accuracy < 21.99142764 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 6.2 total cpu time spent up to now is 65.6 secs total energy = -990.20741447 Ry Harris-Foulkes estimate = -993.31145229 Ry estimated scf accuracy < 30.75349107 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 6.5 total cpu time spent up to now is 83.6 secs total energy = -991.27513728 Ry Harris-Foulkes estimate = -991.30511002 Ry estimated scf accuracy < 0.30499556 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 1.8 total cpu time spent up to now is 93.1 secs total energy = -991.28730520 Ry Harris-Foulkes estimate = -991.29042797 Ry estimated scf accuracy < 0.01286859 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 6.8 total cpu time spent up to now is 113.1 secs total energy = -991.29460120 Ry Harris-Foulkes estimate = -991.30073885 Ry estimated scf accuracy < 0.12231638 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 2.8 total cpu time spent up to now is 123.2 secs total energy = -991.29494493 Ry Harris-Foulkes estimate = -991.29644007 Ry estimated scf accuracy < 0.01832472 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 2.1 total cpu time spent up to now is 132.9 secs total energy = -991.29578120 Ry Harris-Foulkes estimate = -991.29580451 Ry estimated scf accuracy < 0.00036727 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 6.5 total cpu time spent up to now is 152.3 secs total energy = -991.29630238 Ry Harris-Foulkes estimate = -991.29651176 Ry estimated scf accuracy < 0.00163880 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 161.9 secs total energy = -991.29505551 Ry Harris-Foulkes estimate = -991.29630301 Ry estimated scf accuracy < 0.00167867 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 2.2 total cpu time spent up to now is 173.2 secs total energy = -991.29517661 Ry Harris-Foulkes estimate = -991.29515739 Ry estimated scf accuracy < 0.00256091 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 3.8 total cpu time spent up to now is 185.4 secs total energy = -991.29531621 Ry Harris-Foulkes estimate = -991.29526953 Ry estimated scf accuracy < 0.00571584 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 2.1 total cpu time spent up to now is 196.5 secs total energy = -991.29586444 Ry Harris-Foulkes estimate = -991.29538514 Ry estimated scf accuracy < 0.00385291 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 3.4 total cpu time spent up to now is 207.5 secs total energy = -991.29630719 Ry Harris-Foulkes estimate = -991.29590398 Ry estimated scf accuracy < 0.00187938 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 1.0 total cpu time spent up to now is 217.0 secs total energy = -991.29612778 Ry Harris-Foulkes estimate = -991.29631213 Ry estimated scf accuracy < 0.00147237 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 3.9 total cpu time spent up to now is 228.9 secs total energy = -991.29622682 Ry Harris-Foulkes estimate = -991.29616782 Ry estimated scf accuracy < 0.00055956 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 2.0 total cpu time spent up to now is 239.3 secs total energy = -991.29606741 Ry Harris-Foulkes estimate = -991.29625527 Ry estimated scf accuracy < 0.00033507 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-07, avg # of iterations = 4.4 total cpu time spent up to now is 251.8 secs total energy = -991.29609075 Ry Harris-Foulkes estimate = -991.29614175 Ry estimated scf accuracy < 0.00004176 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 6.6 total cpu time spent up to now is 268.7 secs total energy = -991.29627973 Ry Harris-Foulkes estimate = -991.29614782 Ry estimated scf accuracy < 0.00001308 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 4.4 total cpu time spent up to now is 282.0 secs total energy = -991.29558456 Ry Harris-Foulkes estimate = -991.29628346 Ry estimated scf accuracy < 0.00003743 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 6.4 total cpu time spent up to now is 302.5 secs total energy = -991.29607827 Ry Harris-Foulkes estimate = -991.29569814 Ry estimated scf accuracy < 0.00015776 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 6.0 total cpu time spent up to now is 319.8 secs total energy = -991.29609853 Ry Harris-Foulkes estimate = -991.29610022 Ry estimated scf accuracy < 0.00002595 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.0 total cpu time spent up to now is 331.7 secs total energy = -991.29621561 Ry Harris-Foulkes estimate = -991.29610969 Ry estimated scf accuracy < 0.00001355 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.8 total cpu time spent up to now is 343.9 secs total energy = -991.29622990 Ry Harris-Foulkes estimate = -991.29622125 Ry estimated scf accuracy < 0.00000545 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-09, avg # of iterations = 3.3 total cpu time spent up to now is 357.3 secs total energy = -991.29627397 Ry Harris-Foulkes estimate = -991.29623412 Ry estimated scf accuracy < 0.00000161 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 4.8 total cpu time spent up to now is 370.4 secs total energy = -991.29627830 Ry Harris-Foulkes estimate = -991.29627438 Ry estimated scf accuracy < 0.00000056 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-10, avg # of iterations = 5.4 total cpu time spent up to now is 386.3 secs total energy = -991.29628681 Ry Harris-Foulkes estimate = -991.29627892 Ry estimated scf accuracy < 0.00000045 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 2.8 total cpu time spent up to now is 398.1 secs total energy = -991.29628751 Ry Harris-Foulkes estimate = -991.29628700 Ry estimated scf accuracy < 0.00000009 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-11, avg # of iterations = 4.7 total cpu time spent up to now is 414.0 secs total energy = -991.29628944 Ry Harris-Foulkes estimate = -991.29628775 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 4.5 total cpu time spent up to now is 428.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21559 PWs) bands (ev): -71.0438 -71.0438 -71.0437 -71.0437 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4145 -42.4145 -42.3810 -42.3810 -42.3809 -42.3809 -42.3809 -42.3809 -42.3809 -42.3809 -32.5913 -32.5913 -32.5912 -32.5912 -32.5772 -32.5772 -32.5770 -32.5770 -32.5572 -32.5572 -32.5570 -32.5570 -32.5569 -32.5569 -32.5568 -32.5568 -32.5458 -32.5458 -32.5456 -32.5456 -32.5455 -32.5455 -32.5451 -32.5451 -3.8564 -3.8564 -3.5985 -3.5985 -2.2733 -2.2733 -2.2729 -2.2729 0.7597 0.7597 1.0232 1.0232 1.0711 1.0711 1.1184 1.1184 1.1360 1.1360 2.3871 2.3871 2.4421 2.4421 2.5506 2.5506 2.6905 2.6905 2.7320 2.7320 2.7522 2.7522 2.8792 2.8792 2.8896 2.8896 2.8993 2.8993 2.9004 2.9004 3.0150 3.0150 3.0887 3.0887 3.3045 3.3045 3.3631 3.3631 3.3869 3.3869 3.5048 3.5048 3.5223 3.5223 3.6086 3.6086 3.6174 3.6174 3.6778 3.6778 3.7149 3.7149 3.7402 3.7402 3.7692 3.7692 3.7988 3.7988 3.8343 3.8343 3.8842 3.8842 3.9221 3.9221 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8699 0.8699 0.6490 0.6490 0.0032 0.0032 0.0017 0.0017 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 0.0000 0.0000 k = 0.0000 0.0000 0.3225 ( 21586 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -32.5914 -32.5914 -32.5913 -32.5913 -32.5772 -32.5772 -32.5770 -32.5770 -32.5573 -32.5573 -32.5571 -32.5571 -32.5570 -32.5570 -32.5570 -32.5570 -32.5458 -32.5458 -32.5456 -32.5456 -32.5455 -32.5455 -32.5451 -32.5451 -3.7859 -3.7859 -3.5664 -3.5664 -2.2246 -2.2246 -2.2242 -2.2242 0.7993 0.7993 1.1447 1.1447 1.1638 1.1638 1.2366 1.2366 1.2530 1.2530 2.0662 2.0662 2.3097 2.3097 2.4941 2.4941 2.6071 2.6071 2.6979 2.6979 2.7132 2.7132 2.7806 2.7806 2.8524 2.8524 2.8549 2.8549 2.9147 2.9147 2.9443 2.9443 3.0032 3.0032 3.0657 3.0657 3.3514 3.3514 3.4084 3.4084 3.4603 3.4603 3.5591 3.5591 3.5807 3.5807 3.6361 3.6361 3.6630 3.6630 3.6745 3.6745 3.6979 3.6979 3.8107 3.8107 3.8196 3.8196 3.8295 3.8295 3.8520 3.8520 3.9154 3.9154 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9944 0.9944 0.1096 0.1096 0.0247 0.0247 0.0004 0.0004 0.0001 0.0001 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 0.6451 ( 21610 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -32.5916 -32.5916 -32.5915 -32.5915 -32.5771 -32.5771 -32.5770 -32.5770 -32.5575 -32.5575 -32.5574 -32.5574 -32.5573 -32.5573 -32.5571 -32.5571 -32.5458 -32.5458 -32.5456 -32.5456 -32.5455 -32.5455 -32.5451 -32.5451 -3.6300 -3.6300 -3.4996 -3.4996 -2.1219 -2.1219 -2.1196 -2.1196 0.6888 0.6888 1.2752 1.2752 1.4841 1.4841 1.5119 1.5119 1.5213 1.5213 1.5262 1.5262 2.1342 2.1342 2.4583 2.4583 2.5046 2.5046 2.5985 2.5985 2.6852 2.6852 2.7558 2.7558 2.7960 2.7960 2.8499 2.8499 2.9170 2.9170 2.9184 2.9184 2.9925 2.9925 3.1422 3.1422 3.1588 3.1588 3.2680 3.2680 3.3288 3.3288 3.4470 3.4470 3.5457 3.5457 3.6363 3.6363 3.6393 3.6393 3.6991 3.6991 3.7166 3.7166 3.7859 3.7859 3.7920 3.7920 3.8469 3.8469 3.8878 3.8878 3.9160 3.9160 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.2479 0.2479 0.0004 0.0004 0.0003 0.0003 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 0.0000-0.9676 ( 21526 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -32.5917 -32.5917 -32.5916 -32.5916 -32.5771 -32.5771 -32.5769 -32.5769 -32.5576 -32.5576 -32.5575 -32.5575 -32.5575 -32.5575 -32.5571 -32.5571 -32.5458 -32.5458 -32.5456 -32.5456 -32.5454 -32.5454 -32.5452 -32.5452 -3.5425 -3.5425 -3.4647 -3.4647 -2.0669 -2.0669 -2.0634 -2.0634 0.4889 0.4889 1.3266 1.3266 1.4315 1.4315 1.6940 1.6940 1.7132 1.7132 1.7388 1.7388 2.0390 2.0390 2.2629 2.2629 2.2752 2.2752 2.5859 2.5859 2.7070 2.7070 2.8051 2.8051 2.8391 2.8391 2.9062 2.9062 2.9216 2.9216 2.9222 2.9222 2.9755 2.9755 3.2713 3.2713 3.3599 3.3599 3.4056 3.4056 3.4325 3.4325 3.4668 3.4668 3.5044 3.5044 3.5342 3.5342 3.5577 3.5577 3.5748 3.5748 3.6291 3.6291 3.7026 3.7026 3.7934 3.7934 3.8040 3.8040 3.8501 3.8501 3.8950 3.8950 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.9909 0.9909 0.8729 0.8729 0.4351 0.4351 0.1205 0.1205 0.0376 0.0376 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 21547 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4145 -42.4145 -42.3810 -42.3810 -42.3809 -42.3809 -42.3809 -42.3809 -42.3809 -42.3809 -32.5913 -32.5913 -32.5912 -32.5912 -32.5772 -32.5772 -32.5770 -32.5770 -32.5571 -32.5571 -32.5570 -32.5570 -32.5569 -32.5569 -32.5569 -32.5569 -32.5457 -32.5457 -32.5456 -32.5456 -32.5454 -32.5454 -32.5452 -32.5452 -3.7922 -3.7922 -3.6624 -3.6624 -2.2839 -2.2839 -2.2803 -2.2803 0.4802 0.4802 0.5501 0.5501 1.3558 1.3558 1.5855 1.5855 1.9155 1.9155 2.4236 2.4236 2.4481 2.4481 2.5544 2.5544 2.6053 2.6053 2.6211 2.6211 2.7446 2.7446 2.7584 2.7584 2.8530 2.8530 2.9026 2.9026 2.9274 2.9274 2.9877 2.9877 3.0532 3.0532 3.0660 3.0660 3.2187 3.2187 3.3079 3.3079 3.4362 3.4362 3.5152 3.5152 3.5862 3.5862 3.6096 3.6096 3.6341 3.6341 3.6626 3.6626 3.7032 3.7032 3.7370 3.7370 3.7961 3.7961 3.8150 3.8150 3.8709 3.8709 3.8950 3.8950 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.7566 0.7566 0.0166 0.0166 0.0030 0.0030 0.0005 0.0005 0.0001 0.0001 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 0.3333 0.3225 ( 21541 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -42.3809 -42.3809 -32.5914 -32.5914 -32.5913 -32.5913 -32.5771 -32.5771 -32.5770 -32.5770 -32.5572 -32.5572 -32.5571 -32.5571 -32.5570 -32.5570 -32.5570 -32.5570 -32.5457 -32.5457 -32.5456 -32.5456 -32.5454 -32.5454 -32.5452 -32.5452 -3.7293 -3.7293 -3.6186 -3.6186 -2.2390 -2.2390 -2.2355 -2.2355 0.6088 0.6088 0.7079 0.7079 1.4446 1.4446 1.5846 1.5846 1.8231 1.8231 2.1318 2.1318 2.2897 2.2897 2.4164 2.4164 2.5737 2.5737 2.6164 2.6164 2.7348 2.7348 2.7674 2.7674 2.8094 2.8094 2.8306 2.8306 2.8839 2.8839 2.9219 2.9219 3.0027 3.0027 3.0381 3.0381 3.1711 3.1711 3.2742 3.2742 3.4983 3.4983 3.5573 3.5573 3.5803 3.5803 3.6131 3.6131 3.6412 3.6412 3.6827 3.6827 3.7166 3.7166 3.7585 3.7585 3.7762 3.7762 3.8246 3.8246 3.8901 3.8901 3.9293 3.9293 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9150 0.9150 0.1238 0.1238 0.0253 0.0253 0.0023 0.0023 0.0003 0.0003 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 0.3333 0.6451 ( 21583 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -32.5916 -32.5916 -32.5915 -32.5915 -32.5771 -32.5771 -32.5770 -32.5770 -32.5575 -32.5575 -32.5574 -32.5574 -32.5573 -32.5573 -32.5571 -32.5571 -32.5458 -32.5458 -32.5457 -32.5457 -32.5454 -32.5454 -32.5452 -32.5452 -3.5925 -3.5925 -3.5265 -3.5265 -2.1405 -2.1405 -2.1379 -2.1379 0.7970 0.7970 1.0733 1.0733 1.2711 1.2711 1.3852 1.3852 1.7889 1.7889 2.0036 2.0036 2.1978 2.1978 2.3309 2.3309 2.5131 2.5131 2.5424 2.5424 2.7067 2.7067 2.7322 2.7322 2.8275 2.8275 2.8426 2.8426 2.8775 2.8775 2.9035 2.9035 2.9557 2.9557 3.0205 3.0205 3.0853 3.0853 3.3097 3.3097 3.4537 3.4537 3.5209 3.5209 3.5407 3.5407 3.5946 3.5946 3.5998 3.5998 3.6930 3.6930 3.7196 3.7196 3.7763 3.7763 3.7987 3.7987 3.8487 3.8487 3.9008 3.9008 3.9343 3.9343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.6722 0.6722 0.3231 0.3231 0.0090 0.0090 0.0061 0.0061 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 0.3333-0.9676 ( 21606 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3811 -42.3811 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -32.5917 -32.5917 -32.5916 -32.5916 -32.5771 -32.5771 -32.5769 -32.5769 -32.5576 -32.5576 -32.5575 -32.5575 -32.5574 -32.5574 -32.5572 -32.5572 -32.5458 -32.5458 -32.5457 -32.5457 -32.5454 -32.5454 -32.5452 -32.5452 -3.5173 -3.5173 -3.4779 -3.4779 -2.0860 -2.0860 -2.0839 -2.0839 0.6437 0.6437 1.0820 1.0820 1.4301 1.4301 1.4711 1.4711 1.8830 1.8830 2.0670 2.0670 2.1653 2.1653 2.3096 2.3096 2.3467 2.3467 2.4555 2.4555 2.5577 2.5577 2.7570 2.7570 2.7981 2.7981 2.8415 2.8415 2.8571 2.8571 2.8932 2.8932 3.0246 3.0246 3.2141 3.2141 3.2557 3.2557 3.3271 3.3271 3.3874 3.3874 3.4471 3.4471 3.5372 3.5372 3.5816 3.5816 3.6106 3.6106 3.6283 3.6283 3.6880 3.6880 3.7066 3.7066 3.7693 3.7693 3.8056 3.8056 3.8162 3.8162 3.8512 3.8512 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.3824 0.3824 0.0231 0.0231 0.0028 0.0028 0.0008 0.0008 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 = 0.3333 0.3333-0.0000 ( 21532 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4145 -42.4145 -42.4145 -42.4145 -42.3810 -42.3810 -42.3809 -42.3809 -42.3809 -42.3809 -42.3809 -42.3809 -32.5913 -32.5913 -32.5912 -32.5912 -32.5771 -32.5771 -32.5771 -32.5771 -32.5571 -32.5571 -32.5571 -32.5571 -32.5569 -32.5569 -32.5568 -32.5568 -32.5457 -32.5457 -32.5456 -32.5456 -32.5454 -32.5454 -32.5452 -32.5452 -3.7512 -3.7512 -3.6849 -3.6849 -2.3217 -2.3217 -2.3060 -2.3060 0.4678 0.4678 0.6323 0.6323 1.2468 1.2468 1.7535 1.7535 2.0451 2.0451 2.3683 2.3683 2.5012 2.5012 2.5733 2.5733 2.6325 2.6325 2.6887 2.6887 2.7936 2.7936 2.8076 2.8076 2.8617 2.8617 2.8913 2.8913 2.9028 2.9028 2.9702 2.9702 3.0470 3.0470 3.0923 3.0923 3.2345 3.2345 3.2851 3.2851 3.3553 3.3553 3.4985 3.4985 3.5299 3.5299 3.5745 3.5745 3.5903 3.5903 3.6414 3.6414 3.6789 3.6789 3.7195 3.7195 3.7601 3.7601 3.7975 3.7975 3.8825 3.8825 3.9017 3.9017 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9141 0.9141 0.5135 0.5135 0.0381 0.0381 0.0123 0.0123 0.0003 0.0003 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 = 0.3333 0.3333 0.3225 ( 21540 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -42.3809 -42.3809 -32.5914 -32.5914 -32.5913 -32.5913 -32.5771 -32.5771 -32.5770 -32.5770 -32.5572 -32.5572 -32.5572 -32.5572 -32.5570 -32.5570 -32.5570 -32.5570 -32.5457 -32.5457 -32.5456 -32.5456 -32.5454 -32.5454 -32.5452 -32.5452 -3.6935 -3.6935 -3.6370 -3.6370 -2.2714 -2.2714 -2.2602 -2.2602 0.6163 0.6163 0.7741 0.7741 1.2618 1.2618 1.6111 1.6111 2.1013 2.1013 2.2256 2.2256 2.3237 2.3237 2.4970 2.4970 2.6068 2.6068 2.6607 2.6607 2.7169 2.7169 2.7730 2.7730 2.8194 2.8194 2.8708 2.8708 2.8920 2.8920 2.9124 2.9124 2.9857 2.9857 3.0082 3.0082 3.1732 3.1732 3.3352 3.3352 3.4437 3.4437 3.4681 3.4681 3.5154 3.5154 3.5585 3.5585 3.6105 3.6105 3.6507 3.6507 3.7044 3.7044 3.7363 3.7363 3.7953 3.7953 3.8546 3.8546 3.8800 3.8800 3.9240 3.9240 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9900 0.9900 0.7533 0.7533 0.1139 0.1139 0.0028 0.0028 0.0001 0.0001 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 = 0.3333 0.3333 0.6451 ( 21564 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -32.5916 -32.5916 -32.5915 -32.5915 -32.5770 -32.5770 -32.5770 -32.5770 -32.5574 -32.5574 -32.5574 -32.5574 -32.5572 -32.5572 -32.5572 -32.5572 -32.5457 -32.5457 -32.5457 -32.5457 -32.5454 -32.5454 -32.5453 -32.5453 -3.5687 -3.5687 -3.5352 -3.5352 -2.1643 -2.1643 -2.1604 -2.1604 0.8935 0.8935 1.1080 1.1080 1.1564 1.1564 1.3463 1.3463 1.9244 1.9244 2.0503 2.0503 2.1577 2.1577 2.4772 2.4772 2.5288 2.5288 2.6144 2.6144 2.7045 2.7045 2.7282 2.7282 2.7879 2.7879 2.7980 2.7980 2.8275 2.8275 2.8820 2.8820 2.9166 2.9166 2.9826 2.9826 3.1412 3.1412 3.2712 3.2712 3.3734 3.3734 3.4872 3.4872 3.5303 3.5303 3.6015 3.6015 3.6371 3.6371 3.6930 3.6930 3.7076 3.7076 3.7629 3.7629 3.7839 3.7839 3.8257 3.8257 3.8677 3.8677 3.8980 3.8980 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9605 0.9605 0.5058 0.5058 0.0054 0.0054 0.0004 0.0004 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 = 0.3333 0.3333-0.9676 ( 21552 PWs) bands (ev): -71.0438 -71.0438 -71.0438 -71.0438 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -71.0093 -42.4146 -42.4146 -42.4146 -42.4146 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3810 -42.3809 -42.3809 -32.5916 -32.5916 -32.5916 -32.5916 -32.5770 -32.5770 -32.5770 -32.5770 -32.5575 -32.5575 -32.5575 -32.5575 -32.5574 -32.5574 -32.5573 -32.5573 -32.5457 -32.5457 -32.5457 -32.5457 -32.5454 -32.5454 -32.5453 -32.5453 -3.5007 -3.5007 -3.4808 -3.4808 -2.1070 -2.1070 -2.1052 -2.1052 0.7666 0.7666 1.0136 1.0136 1.5290 1.5290 1.5433 1.5433 1.8005 1.8005 2.0646 2.0646 2.0973 2.0973 2.1187 2.1187 2.4399 2.4399 2.5639 2.5639 2.6496 2.6496 2.7379 2.7379 2.7786 2.7786 2.7915 2.7915 2.8071 2.8071 2.8730 2.8730 2.9209 2.9209 3.0064 3.0064 3.0431 3.0431 3.1096 3.1096 3.5255 3.5255 3.6103 3.6103 3.6201 3.6201 3.6429 3.6429 3.6584 3.6584 3.6789 3.6789 3.6910 3.6910 3.7140 3.7140 3.7516 3.7516 3.7973 3.7973 3.8341 3.8341 3.8662 3.8662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5930 0.5930 0.0029 0.0029 0.0014 0.0014 0.0003 0.0003 0.0001 0.0001 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 3.5306 ev ! total energy = -991.29628994 Ry Harris-Foulkes estimate = -991.29628951 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -478.97200992 Ry hartree contribution = 236.02124145 Ry xc contribution = -260.06191747 Ry ewald contribution = -488.28170904 Ry smearing contrib. (-TS) = -0.00189496 Ry convergence has been achieved in 30 iterations Writing output data file Si2W3.save init_run : 5.89s CPU 6.17s WALL ( 1 calls) electrons : 407.88s CPU 420.44s WALL ( 1 calls) Called by init_run: wfcinit : 5.16s CPU 5.24s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 349.22s CPU 355.44s WALL ( 31 calls) sum_band : 51.52s CPU 54.93s WALL ( 31 calls) v_of_rho : 0.48s CPU 0.48s WALL ( 31 calls) v_h : 0.04s CPU 0.04s WALL ( 31 calls) v_xc : 0.45s CPU 0.44s WALL ( 31 calls) newd : 5.99s CPU 8.91s WALL ( 31 calls) mix_rho : 0.46s CPU 0.47s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.70s WALL ( 756 calls) cegterg : 336.98s CPU 342.72s WALL ( 372 calls) Called by sum_band: sum_band:bec : 4.49s CPU 4.49s WALL ( 372 calls) addusdens : 3.69s CPU 6.64s WALL ( 31 calls) Called by *egterg: h_psi : 222.86s CPU 225.45s WALL ( 1833 calls) s_psi : 12.66s CPU 12.70s WALL ( 1833 calls) g_psi : 0.34s CPU 0.31s WALL ( 1449 calls) cdiaghg : 70.88s CPU 71.15s WALL ( 1809 calls) cegterg:over : 13.97s CPU 13.96s WALL ( 1449 calls) cegterg:upda : 10.40s CPU 10.38s WALL ( 1449 calls) cegterg:last : 3.88s CPU 3.87s WALL ( 383 calls) cdiaghg:chol : 2.76s CPU 2.83s WALL ( 1809 calls) cdiaghg:inve : 2.12s CPU 2.14s WALL ( 1809 calls) cdiaghg:para : 5.06s CPU 5.02s WALL ( 3618 calls) Called by h_psi: h_psi:vloc : 195.22s CPU 197.47s WALL ( 1833 calls) h_psi:vnl : 27.29s CPU 27.62s WALL ( 1833 calls) add_vuspsi : 13.53s CPU 13.95s WALL ( 1833 calls) General routines calbec : 18.55s CPU 18.42s WALL ( 2205 calls) fft : 1.24s CPU 1.28s WALL ( 955 calls) ffts : 0.20s CPU 0.19s WALL ( 248 calls) fftw : 222.83s CPU 225.32s WALL ( 582572 calls) interpolate : 0.51s CPU 0.52s WALL ( 248 calls) Parallel routines fft_scatter : 140.81s CPU 142.61s WALL ( 583775 calls) PWSCF : 7m 2.09s CPU 7m17.04s WALL This run was terminated on: 9:52:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=