Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 44 13 1358 1358 213 Max 45 45 15 1363 1363 215 Sum 1617 1617 481 49029 49029 7689 bravais-lattice index = 14 lattice parameter (alat) = 10.7544 a.u. unit-cell volume = 1243.8335 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 10.754431 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops., with inversion, found (note: 18 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 2) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 3 120 deg rotation - cart. axis [1,1,1] cryst. s( 3) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 6 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s( 6) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s( 6) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 3 120 deg rotation - cart. axis [1,1,1] -C3 -3 120 deg rotation - cart. axis [1,1,1] E C3^2 2 120 deg rotation - cart. axis [-1,-1,-1] -C3^2 -2 120 deg rotation - cart. axis [-1,-1,-1] E i 4 inversion -i -4 inversion E S6^5 6 inv. 120 deg rotation - cart. axis [1,1,1] -S6^5 -6 inv. 120 deg rotation - cart. axis [1,1,1] E S6 5 inv. 120 deg rotation - cart. axis [-1,-1,-1] -S6 -5 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 49029 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 352, 68) NL pseudopotentials 1.10 Mb ( 176, 408) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1363) G-vector shells 0.00 Mb ( 317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 352, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.85 Mb ( 408, 2, 68) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 55.99653, renormalised to 56.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 35.7 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 3.9 total cpu time spent up to now is 11.1 secs total energy = -158.14191190 Ry Harris-Foulkes estimate = -158.18745560 Ry estimated scf accuracy < 0.19715210 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 1.6 total cpu time spent up to now is 14.0 secs total energy = -158.15195577 Ry Harris-Foulkes estimate = -158.15629211 Ry estimated scf accuracy < 0.01438974 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 6.6 total cpu time spent up to now is 18.8 secs total energy = -158.15452987 Ry Harris-Foulkes estimate = -158.15497515 Ry estimated scf accuracy < 0.00106469 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 4.5 total cpu time spent up to now is 23.0 secs total energy = -158.15474979 Ry Harris-Foulkes estimate = -158.15475979 Ry estimated scf accuracy < 0.00002478 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 3.1 total cpu time spent up to now is 27.0 secs total energy = -158.15475859 Ry Harris-Foulkes estimate = -158.15475928 Ry estimated scf accuracy < 0.00000130 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 3.2 total cpu time spent up to now is 30.9 secs total energy = -158.15475892 Ry Harris-Foulkes estimate = -158.15475952 Ry estimated scf accuracy < 0.00000156 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 2.1 total cpu time spent up to now is 34.2 secs total energy = -158.15475919 Ry Harris-Foulkes estimate = -158.15475921 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 3.7 total cpu time spent up to now is 38.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6043 PWs) bands (ev): -5.5739 -5.5739 -2.6073 -2.6073 -2.6072 -2.6072 -2.6062 -2.6062 -0.6120 -0.6120 -0.6113 -0.6113 -0.6112 -0.6112 1.1975 1.1975 1.6419 1.6419 1.6523 1.6523 1.6524 1.6524 3.5402 3.5402 3.5499 3.5499 3.5499 3.5499 4.0587 4.0587 4.0587 4.0587 4.5256 4.5256 5.2781 5.2781 5.2850 5.2850 5.2851 5.2851 6.4523 6.4523 6.4803 6.4803 6.4803 6.4803 8.8338 8.8338 8.8387 8.8387 8.8388 8.8388 10.0910 10.0910 10.0910 10.0910 11.4810 11.4810 11.8251 11.8251 12.8141 12.8141 12.8473 12.8473 12.8473 12.8473 14.6472 14.6476 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 0.9875 0.9875 0.9875 0.9875 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 0.2500 ( 6135 PWs) bands (ev): -5.3230 -5.3230 -3.4687 -3.4687 -2.4674 -2.4674 -2.4592 -2.4592 -0.5919 -0.5919 -0.4312 -0.4312 -0.0344 -0.0344 0.2293 0.2293 1.0869 1.0869 1.7123 1.7123 2.1096 2.1096 3.2023 3.2023 3.3567 3.3567 3.7308 3.7308 4.1292 4.1292 4.3572 4.3572 5.0750 5.0750 5.4799 5.4799 5.7093 5.7093 6.2155 6.2155 6.2633 6.2633 6.5057 6.5057 7.0973 7.0973 8.3339 8.3339 8.3847 8.3847 9.1448 9.1448 9.5926 9.5926 10.1422 10.1422 11.6274 11.6274 11.8763 11.8763 12.4665 12.4665 12.6206 12.6206 13.0131 13.0131 13.0588 13.0588 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 0.6466 0.6466 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 0.0000-0.5000 ( 6126 PWs) bands (ev): -4.5888 -4.5888 -4.5887 -4.5887 -2.2769 -2.2769 -2.2768 -2.2768 -0.5368 -0.5368 -0.5367 -0.5367 -0.0242 -0.0242 -0.0241 -0.0241 1.1127 1.1127 1.1128 1.1128 2.5571 2.5571 2.5571 2.5571 4.0736 4.0736 4.0736 4.0736 4.5716 4.5716 4.5717 4.5717 5.0022 5.0022 5.0022 5.0022 6.2701 6.2701 6.2701 6.2701 6.8766 6.8766 6.8767 6.8767 8.0292 8.0292 8.0293 8.0293 8.1030 8.1030 8.1031 8.1031 10.1395 10.1395 10.1395 10.1395 11.2761 11.2761 11.2761 11.2761 12.1298 12.1298 12.1298 12.1298 13.2031 13.2031 13.2031 13.2031 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 0.6912 0.6912 0.6906 0.6906 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 0.2500 0.2500 ( 6126 PWs) bands (ev): -5.0741 -5.0741 -3.2590 -3.2590 -3.2556 -3.2556 -2.4216 -2.4216 -0.7249 -0.7249 -0.5304 -0.5304 -0.0377 -0.0377 0.0533 0.0533 1.5673 1.5673 1.7430 1.7430 2.1824 2.1824 2.7999 2.7999 3.5005 3.5005 3.7789 3.7789 4.0407 4.0407 5.0770 5.0770 5.1302 5.1302 5.2560 5.2560 6.2549 6.2549 6.7500 6.7500 6.8035 6.8035 7.1162 7.1162 7.2924 7.2924 7.8847 7.8847 8.5087 8.5087 8.8149 8.8149 8.9784 8.9784 9.3737 9.3737 11.4355 11.4355 11.5401 11.5401 11.8416 11.8416 12.4836 12.4836 12.5356 12.5356 13.0497 13.0497 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 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 0.2500-0.5000 ( 6158 PWs) bands (ev): -4.3483 -4.3483 -4.3483 -4.3483 -2.7299 -2.7299 -2.7299 -2.7299 -0.7955 -0.7955 -0.7955 -0.7955 -0.0919 -0.0919 -0.0919 -0.0919 2.0584 2.0584 2.0584 2.0584 2.1426 2.1426 2.1426 2.1426 3.6365 3.6365 3.6365 3.6365 4.9301 4.9301 4.9301 4.9301 5.9206 5.9206 5.9206 5.9206 6.3991 6.3991 6.3992 6.3992 7.4834 7.4834 7.4835 7.4835 7.7705 7.7705 7.7705 7.7705 7.8257 7.8257 7.8258 7.8258 8.8911 8.8911 8.8911 8.8911 11.5660 11.5660 11.5660 11.5660 11.7030 11.7030 11.7031 11.7031 12.9365 12.9370 12.9376 12.9380 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 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 = 0.0000-0.5000-0.5000 ( 6152 PWs) bands (ev): -3.6612 -3.6612 -3.6611 -3.6611 -3.6610 -3.6610 -3.6609 -3.6609 -0.4844 -0.4844 -0.4844 -0.4844 -0.4837 -0.4837 -0.4837 -0.4837 2.0587 2.0587 2.0587 2.0587 2.0630 2.0630 2.0631 2.0631 4.9841 4.9841 4.9842 4.9842 4.9876 4.9876 4.9877 4.9877 5.9620 5.9620 5.9620 5.9620 5.9620 5.9620 5.9621 5.9621 7.5461 7.5461 7.5461 7.5461 7.5599 7.5599 7.5599 7.5599 8.3905 8.3905 8.3905 8.3905 8.4010 8.4010 8.4011 8.4011 11.1656 11.1656 11.1657 11.1657 11.1666 11.1666 11.1666 11.1666 12.3885 12.3896 12.3926 12.3953 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 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 = 0.2500 0.2500 0.2500 ( 6130 PWs) bands (ev): -4.8281 -4.8281 -3.0877 -3.0877 -3.0684 -3.0684 -3.0680 -3.0680 -0.9242 -0.9242 -0.9239 -0.9239 -0.7278 -0.7278 0.1834 0.1834 2.0603 2.0603 2.0629 2.0629 2.4034 2.4034 2.9504 2.9504 4.3321 4.3321 4.3397 4.3397 4.3661 4.3661 4.6009 4.6009 4.6128 4.6128 5.9276 5.9276 6.0778 6.0778 6.0854 6.0854 7.3356 7.3356 7.7152 7.7152 7.7219 7.7219 8.0369 8.0369 8.0437 8.0437 8.2512 8.2512 9.1261 9.1261 9.1349 9.1349 10.5530 10.5530 11.1561 11.1561 11.7441 11.7441 11.7483 11.7483 11.8303 11.8303 12.6796 12.6830 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 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 = 0.2500 0.2500-0.5000 ( 6138 PWs) bands (ev): -4.1147 -4.1147 -4.1146 -4.1146 -2.8019 -2.8019 -2.8017 -2.8017 -1.4609 -1.4609 -1.4608 -1.4608 -0.3803 -0.3803 -0.3797 -0.3797 2.5122 2.5122 2.5140 2.5140 2.6985 2.6985 2.7027 2.7027 4.5353 4.5353 4.5393 4.5393 5.0795 5.0795 5.0814 5.0814 5.4434 5.4434 5.4437 5.4437 6.2235 6.2235 6.2240 6.2240 7.0994 7.0994 7.1055 7.1055 7.6956 7.6956 7.7025 7.7025 8.2677 8.2677 8.2726 8.2726 8.6948 8.6948 8.6955 8.6955 10.6905 10.6905 10.6912 10.6912 11.5194 11.5194 11.5200 11.5200 12.1249 12.1249 12.1285 12.1285 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 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 = 0.2500-0.5000-0.5000 ( 6112 PWs) bands (ev): -3.4661 -3.4661 -3.4660 -3.4660 -3.4659 -3.4659 -3.4658 -3.4658 -1.2468 -1.2468 -1.2467 -1.2467 -1.2466 -1.2466 -1.2466 -1.2466 3.1232 3.1232 3.1263 3.1263 3.1284 3.1284 3.1294 3.1294 5.2011 5.2011 5.2031 5.2031 5.2047 5.2047 5.2085 5.2085 6.0591 6.0591 6.0621 6.0621 6.0626 6.0626 6.0661 6.0661 6.7959 6.7959 6.8048 6.8048 6.8065 6.8065 6.8103 6.8103 8.2503 8.2503 8.2594 8.2594 8.2630 8.2630 8.2719 8.2719 10.4342 10.4342 10.4364 10.4364 10.4378 10.4378 10.4381 10.4381 12.7893 12.7910 12.7918 12.7948 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 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 =-0.5000-0.5000-0.5000 ( 6152 PWs) bands (ev): -3.1600 -3.1600 -3.1599 -3.1599 -3.1599 -3.1599 -3.1595 -3.1595 -1.9242 -1.9242 -1.9242 -1.9242 -1.9241 -1.9241 -1.9241 -1.9241 4.3174 4.3174 4.3283 4.3283 4.3283 4.3283 4.3283 4.3283 5.1821 5.1821 5.1959 5.1959 5.1960 5.1960 5.1960 5.1960 6.1430 6.1430 6.1431 6.1431 6.1431 6.1431 6.1660 6.1660 6.5963 6.5963 6.6040 6.6040 6.6040 6.6040 6.6041 6.6041 7.5915 7.5915 7.5915 7.5915 7.5915 7.5915 7.6137 7.6137 9.3301 9.3301 9.3301 9.3301 9.3302 9.3302 9.3342 9.3342 14.1812 14.1850 14.1933 14.1934 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.0000 0.2500 ( 6126 PWs) bands (ev): -5.0741 -5.0741 -3.2590 -3.2590 -3.2556 -3.2556 -2.4216 -2.4216 -0.7249 -0.7249 -0.5304 -0.5304 -0.0377 -0.0377 0.0533 0.0533 1.5673 1.5673 1.7430 1.7430 2.1824 2.1824 2.8000 2.8000 3.5005 3.5005 3.7789 3.7789 4.0406 4.0406 5.0770 5.0770 5.1303 5.1303 5.2559 5.2559 6.2548 6.2548 6.7500 6.7500 6.8035 6.8035 7.1162 7.1162 7.2924 7.2924 7.8847 7.8847 8.5087 8.5087 8.8149 8.8149 8.9784 8.9784 9.3736 9.3736 11.4356 11.4356 11.5400 11.5400 11.8417 11.8417 12.4836 12.4836 12.5356 12.5356 13.0497 13.0497 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 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 = 0.2500-0.0000-0.5000 ( 6158 PWs) bands (ev): -4.3488 -4.3488 -4.3487 -4.3487 -2.7234 -2.7234 -2.7232 -2.7232 -0.9044 -0.9044 -0.9044 -0.9044 0.1507 0.1507 0.1527 0.1527 1.5588 1.5588 1.5593 1.5593 2.3280 2.3280 2.3389 2.3389 4.1515 4.1515 4.1612 4.1612 4.8314 4.8314 4.8332 4.8332 5.5938 5.5938 5.5951 5.5951 6.2160 6.2160 6.2176 6.2176 7.3111 7.3111 7.3260 7.3260 7.6300 7.6300 7.6376 7.6376 8.3162 8.3162 8.3340 8.3340 9.2649 9.2649 9.2741 9.2741 11.5406 11.5406 11.5415 11.5415 11.7284 11.7284 11.7405 11.7405 12.1271 12.1271 12.1289 12.1289 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 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 = 0.2500-0.2500 0.2500 ( 6130 PWs) bands (ev): -4.8281 -4.8281 -3.0876 -3.0876 -3.0684 -3.0684 -3.0681 -3.0681 -0.9242 -0.9242 -0.9239 -0.9239 -0.7278 -0.7278 0.1834 0.1834 2.0602 2.0602 2.0629 2.0629 2.4035 2.4035 2.9504 2.9504 4.3321 4.3321 4.3397 4.3397 4.3661 4.3661 4.6009 4.6009 4.6128 4.6128 5.9275 5.9275 6.0778 6.0778 6.0854 6.0854 7.3357 7.3357 7.7152 7.7152 7.7219 7.7219 8.0369 8.0369 8.0436 8.0436 8.2512 8.2512 9.1261 9.1261 9.1349 9.1349 10.5530 10.5530 11.1561 11.1561 11.7441 11.7441 11.7482 11.7482 11.8303 11.8303 12.6803 12.6830 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 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 = 0.2500-0.2500-0.5000 ( 6138 PWs) bands (ev): -4.1147 -4.1147 -4.1146 -4.1146 -2.8019 -2.8019 -2.8017 -2.8017 -1.4609 -1.4609 -1.4608 -1.4608 -0.3803 -0.3803 -0.3797 -0.3797 2.5122 2.5122 2.5140 2.5140 2.6985 2.6985 2.7027 2.7027 4.5352 4.5352 4.5393 4.5393 5.0795 5.0795 5.0814 5.0814 5.4434 5.4434 5.4437 5.4437 6.2235 6.2235 6.2240 6.2240 7.0995 7.0995 7.1055 7.1055 7.6956 7.6956 7.7025 7.7025 8.2677 8.2677 8.2726 8.2726 8.6949 8.6949 8.6955 8.6955 10.6904 10.6904 10.6912 10.6912 11.5194 11.5194 11.5200 11.5200 12.1249 12.1249 12.1285 12.1285 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 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 10.1505 ev ! total energy = -158.15475921 Ry Harris-Foulkes estimate = -158.15475921 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 52.87620296 Ry hartree contribution = 6.18196276 Ry xc contribution = -60.32273831 Ry ewald contribution = -156.88994470 Ry smearing contrib. (-TS) = -0.00024192 Ry convergence has been achieved in 8 iterations Writing output data file SiP2.save init_run : 1.50s CPU 1.56s WALL ( 1 calls) electrons : 34.74s CPU 35.13s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.27s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.70s CPU 29.00s WALL ( 9 calls) sum_band : 4.92s CPU 4.98s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 1.18s CPU 1.21s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.16s WALL ( 266 calls) cegterg : 26.16s CPU 26.41s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.65s WALL ( 126 calls) addusdens : 0.30s CPU 0.30s WALL ( 9 calls) Called by *egterg: h_psi : 17.20s CPU 17.36s WALL ( 597 calls) s_psi : 2.46s CPU 2.47s WALL ( 597 calls) g_psi : 0.03s CPU 0.03s WALL ( 457 calls) cdiaghg : 5.29s CPU 5.31s WALL ( 569 calls) cegterg:over : 0.85s CPU 0.86s WALL ( 457 calls) cegterg:upda : 0.66s CPU 0.71s WALL ( 457 calls) cegterg:last : 0.26s CPU 0.21s WALL ( 126 calls) cdiaghg:chol : 0.28s CPU 0.31s WALL ( 569 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 569 calls) cdiaghg:para : 0.34s CPU 0.36s WALL ( 1138 calls) Called by h_psi: h_psi:vloc : 12.22s CPU 12.37s WALL ( 597 calls) h_psi:vnl : 4.91s CPU 4.94s WALL ( 597 calls) add_vuspsi : 2.76s CPU 2.74s WALL ( 597 calls) General routines calbec : 2.89s CPU 2.95s WALL ( 723 calls) fft : 0.03s CPU 0.04s WALL ( 173 calls) fftw : 13.52s CPU 13.77s WALL ( 118236 calls) Parallel routines fft_scatter : 5.08s CPU 5.16s WALL ( 118409 calls) PWSCF : 38.94s CPU 40.14s WALL This run was terminated on: 21: 2:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=