Program PWSCF v.5.4.0 starts on 12Feb2017 at 11: 9:35 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 20 17 5 600 457 76 Max 21 18 7 607 471 80 Sum 745 637 199 21751 16781 2789 bravais-lattice index = 14 lattice parameter (alat) = 8.4168 a.u. unit-cell volume = 686.8195 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 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)= 8.416840 celldm(2)= 1.000000 celldm(3)= 1.330040 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.330040 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.751857 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4433468 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4433468 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4433468 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4433468 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1879642), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3759284), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1879642), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3759284), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1879642), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3759284), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1879642), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3759284), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1879642), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3759284), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1879642), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3759284), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1879642), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3759284), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1879642), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1879642), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1879642), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 21751 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 16781 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 132, 26) NL pseudopotentials 0.10 Mb ( 66, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 607) G-vector shells 0.00 Mb ( 314) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 132, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 17.99935, renormalised to 18.00000 Starting wfc are 24 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.36E-05, avg # of iterations = 4.4 total cpu time spent up to now is 5.3 secs total energy = -85.64369934 Ry Harris-Foulkes estimate = -85.64659248 Ry estimated scf accuracy < 0.01441202 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-05, avg # of iterations = 1.2 total cpu time spent up to now is 6.4 secs total energy = -85.64464341 Ry Harris-Foulkes estimate = -85.64474023 Ry estimated scf accuracy < 0.00103591 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-06, avg # of iterations = 3.8 total cpu time spent up to now is 7.8 secs total energy = -85.64485428 Ry Harris-Foulkes estimate = -85.64485663 Ry estimated scf accuracy < 0.00003989 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.8 total cpu time spent up to now is 9.2 secs total energy = -85.64486627 Ry Harris-Foulkes estimate = -85.64486621 Ry estimated scf accuracy < 0.00000156 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-09, avg # of iterations = 2.8 total cpu time spent up to now is 10.6 secs total energy = -85.64486670 Ry Harris-Foulkes estimate = -85.64486669 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.5 total cpu time spent up to now is 11.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -7.5893 -7.5893 -4.2863 -4.2863 -4.2851 -4.2851 2.7995 2.7995 3.0096 3.0096 3.4523 3.4523 4.3411 4.3411 4.4051 4.4051 5.1864 5.1864 6.6263 6.6263 7.3028 7.3028 7.7975 7.7975 11.0284 11.0287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1880 ( 2096 PWs) bands (ev): -7.3646 -7.3631 -5.6409 -5.6380 -2.8953 -2.8930 2.3781 2.4032 3.0943 3.1138 3.2711 3.7276 4.3338 4.4975 4.5716 4.7217 5.0647 5.2395 6.3887 6.4385 6.8641 6.9760 7.2298 7.2690 10.4139 10.4395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3759 ( 2096 PWs) bands (ev): -6.7009 -6.7009 -6.6982 -6.6982 -2.1759 -2.1759 1.9433 1.9433 3.2018 3.2018 3.5071 3.5071 4.5853 4.5853 4.8185 4.8185 5.1379 5.1379 6.4065 6.4065 6.4832 6.4832 6.7229 6.7229 10.0467 10.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2115 PWs) bands (ev): -7.4034 -7.4031 -4.3541 -4.3487 -4.2370 -4.2330 1.7925 1.8803 2.3606 2.4926 2.8530 3.0672 4.6151 4.7982 4.9742 5.0809 5.2373 5.3622 6.7179 6.7907 6.9816 7.0510 7.4977 7.6041 10.3896 10.4253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1880 ( 2112 PWs) bands (ev): -7.1877 -7.1859 -5.5255 -5.5224 -3.1436 -3.1402 1.9401 2.0037 2.6570 2.7979 3.0131 3.3254 4.0119 4.1536 4.1865 4.3733 4.6856 4.8572 7.0907 7.1279 7.5632 7.6500 7.8553 7.8936 10.6625 10.6919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3759 ( 2106 PWs) bands (ev): -6.5634 -6.5617 -6.5246 -6.5232 -2.5683 -2.5677 1.7883 1.8744 2.6813 2.9244 3.0217 3.1911 3.9203 4.1634 4.2381 4.4349 4.6118 4.8158 6.7722 6.9204 7.3499 7.4923 7.9107 7.9165 10.4474 10.4683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2103 PWs) bands (ev): -6.9150 -6.9144 -4.6831 -4.6782 -4.1213 -4.1177 1.0999 1.1517 1.6622 1.8137 2.3453 2.5405 3.5521 3.6148 4.9409 5.0793 5.1355 5.2787 6.8193 6.9096 7.0500 7.0946 8.7639 8.7790 9.3385 9.3652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1880 ( 2100 PWs) bands (ev): -6.7379 -6.7349 -5.2558 -5.2517 -3.8054 -3.7996 1.4679 1.5795 1.8356 1.9783 2.6437 2.7819 2.9555 3.2560 4.0764 4.3682 4.5399 4.7722 7.2289 7.3573 8.0099 8.2694 9.1320 9.1460 10.3000 10.4317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3759 ( 2108 PWs) bands (ev): -6.2528 -6.2509 -6.0590 -6.0570 -3.4208 -3.4193 0.8715 0.9091 2.2000 2.3115 2.5583 2.6680 3.6944 3.7726 3.9835 4.0695 4.9627 5.0491 7.2985 7.5040 7.8890 7.9983 8.3112 8.5197 10.4486 10.5849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2090 PWs) bands (ev): -6.5333 -6.5333 -5.0304 -5.0304 -4.0546 -4.0546 1.0969 1.0969 1.5698 1.5698 2.3414 2.3414 2.5441 2.5441 4.9441 4.9441 5.1787 5.1787 6.8756 6.8756 6.9615 6.9615 8.9528 8.9528 9.7343 9.7343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1880 ( 2102 PWs) bands (ev): -6.3761 -6.3710 -5.2946 -5.2887 -4.0152 -4.0077 0.7194 0.7554 1.4621 1.5535 2.3710 2.4864 3.6198 3.8742 4.2680 4.4509 4.5504 4.7479 7.0657 7.2032 7.8215 8.1450 8.6416 8.6643 9.6488 9.8125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3759 ( 2104 PWs) bands (ev): -6.0719 -6.0719 -5.6894 -5.6894 -3.9639 -3.9639 0.3032 0.3032 2.2415 2.2415 2.3445 2.3445 3.5556 3.5556 3.9035 3.9035 5.8475 5.8475 6.7606 6.7606 7.8372 7.8372 8.6990 8.6990 10.5874 10.5874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2107 PWs) bands (ev): -7.0620 -7.0614 -4.4934 -4.4837 -4.2336 -4.2253 1.2865 1.3955 1.5307 1.6341 2.9190 3.0720 4.0579 4.2056 4.3621 4.4222 4.8524 4.8944 7.5008 7.5311 7.5935 7.6274 7.9013 7.9212 10.2686 10.2745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1880 ( 2106 PWs) bands (ev): -6.8594 -6.8567 -5.3815 -5.3775 -3.5103 -3.5049 1.3021 1.3642 1.7941 1.8900 2.7876 2.8887 3.3010 3.4337 4.6423 4.7411 5.5365 5.6046 6.7678 6.8120 7.5399 7.5758 8.3976 8.4398 10.2863 10.3101 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3759 ( 2108 PWs) bands (ev): -6.3184 -6.3154 -6.2204 -6.2173 -3.1712 -3.1698 1.3284 1.4276 2.0886 2.0931 2.2073 2.3175 3.8796 4.0286 4.4395 4.4695 5.1935 5.2738 6.6848 6.7611 8.1543 8.1670 8.3314 8.3451 10.6421 10.6773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2094 PWs) bands (ev): -6.5657 -6.5649 -4.8323 -4.8265 -4.2582 -4.2531 1.1650 1.2374 1.4177 1.5294 2.4485 2.6376 2.9493 3.0611 4.0007 4.0770 4.2406 4.2719 7.7692 7.8046 8.0785 8.0910 9.2300 9.2391 9.8300 9.8450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1880 ( 2097 PWs) bands (ev): -6.4079 -6.4032 -5.2045 -5.1989 -4.0846 -4.0764 1.0070 1.0800 1.2849 1.3482 2.3263 2.4270 3.0911 3.3743 3.9834 4.1363 5.4726 5.5466 6.8630 6.8943 8.2357 8.3108 9.0135 9.0453 10.3117 10.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3759 ( 2092 PWs) bands (ev): -6.0195 -6.0172 -5.7896 -5.7865 -3.8671 -3.8654 0.5846 0.6093 1.5137 1.5396 1.6643 1.7418 4.3008 4.3943 4.7918 4.8289 5.5846 5.6522 6.9242 7.0274 7.5171 7.5812 8.1871 8.2329 10.8467 10.8787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2082 PWs) bands (ev): -6.3502 -6.3502 -4.6585 -4.6556 -4.6556 -4.6446 1.3275 1.5206 1.5206 1.5295 2.7637 2.7637 2.8751 3.0459 3.0459 3.1039 3.4128 3.4128 8.7735 8.8122 8.9726 8.9726 9.1687 9.1687 10.9125 10.9125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1880 ( 2106 PWs) bands (ev): -6.1956 -6.1891 -5.2003 -5.1940 -4.2423 -4.2330 0.8479 0.8863 1.1675 1.2753 1.7206 1.8270 3.4096 3.5619 4.4194 4.5030 4.7738 4.9872 7.7582 7.8827 8.3622 8.3899 8.4159 8.5098 11.3527 11.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3759 ( 2094 PWs) bands (ev): -5.7690 -5.7690 -5.7627 -5.7554 -4.0658 -4.0658 0.7988 0.7988 0.8972 0.9494 1.0147 1.0147 4.9457 4.9457 5.8483 5.8483 6.0832 6.2246 6.2246 6.2308 7.2344 7.3116 7.4762 7.4762 11.9700 11.9701 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 0.9999 0.3657 0.3657 0.2686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1880 ( 2112 PWs) bands (ev): -7.1831 -7.1812 -5.5501 -5.5469 -3.0801 -3.0766 1.8717 1.9714 2.0472 2.2149 2.9864 3.1523 4.6758 4.7536 4.9977 5.0699 5.1820 5.2155 6.5924 6.6798 6.7725 6.9235 7.5158 7.5415 9.9250 9.9409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1880 ( 2100 PWs) bands (ev): -6.7057 -6.7024 -5.4164 -5.4116 -3.5385 -3.5322 0.8068 0.8446 1.5193 1.6137 2.5433 2.6515 4.2481 4.3519 4.7158 4.7527 5.4799 5.6042 6.7812 6.8106 7.3356 7.4536 7.5138 7.7921 9.4461 9.5415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1880 ( 2097 PWs) bands (ev): -6.3863 -6.3812 -5.3021 -5.2958 -3.9611 -3.9529 0.6914 0.7315 1.3660 1.4387 2.3766 2.4474 3.1275 3.2706 4.6254 4.7778 5.2821 5.4563 6.9505 7.0060 7.8557 7.8992 8.5238 8.6118 10.1383 10.2063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2171 ev ! total energy = -85.64486672 Ry Harris-Foulkes estimate = -85.64486672 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 10.35820319 Ry hartree contribution = 3.29325346 Ry xc contribution = -49.68166852 Ry ewald contribution = -49.61462851 Ry smearing contrib. (-TS) = -0.00002633 Ry convergence has been achieved in 6 iterations Writing output data file Te.save init_run : 1.17s CPU 0.63s WALL ( 1 calls) electrons : 19.18s CPU 10.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.31s WALL ( 1 calls) potinit : 0.20s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 14.92s CPU 7.83s WALL ( 7 calls) sum_band : 3.28s CPU 1.70s WALL ( 7 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 7 calls) v_h : 0.06s CPU 0.03s WALL ( 7 calls) v_xc : 0.04s CPU 0.02s WALL ( 7 calls) newd : 1.06s CPU 0.55s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.02s WALL ( 360 calls) cegterg : 14.34s CPU 7.52s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.69s CPU 0.86s WALL ( 168 calls) addusdens : 0.14s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 7.68s CPU 4.08s WALL ( 759 calls) s_psi : 0.61s CPU 0.29s WALL ( 759 calls) g_psi : 0.00s CPU 0.01s WALL ( 567 calls) cdiaghg : 5.51s CPU 2.89s WALL ( 711 calls) cegterg:over : 0.33s CPU 0.16s WALL ( 567 calls) cegterg:upda : 0.23s CPU 0.12s WALL ( 567 calls) cegterg:last : 0.12s CPU 0.05s WALL ( 168 calls) cdiaghg:chol : 0.26s CPU 0.14s WALL ( 711 calls) cdiaghg:inve : 0.07s CPU 0.03s WALL ( 711 calls) cdiaghg:para : 0.32s CPU 0.19s WALL ( 1422 calls) Called by h_psi: h_psi:vloc : 6.40s CPU 3.42s WALL ( 759 calls) h_psi:vnl : 1.28s CPU 0.66s WALL ( 759 calls) add_vuspsi : 0.75s CPU 0.40s WALL ( 759 calls) General routines calbec : 0.68s CPU 0.34s WALL ( 927 calls) fft : 0.17s CPU 0.09s WALL ( 211 calls) ffts : 0.08s CPU 0.05s WALL ( 56 calls) fftw : 7.00s CPU 3.78s WALL ( 57276 calls) interpolate : 0.14s CPU 0.08s WALL ( 56 calls) Parallel routines fft_scatter : 4.66s CPU 2.46s WALL ( 57543 calls) PWSCF : 22.10s CPU 12.82s WALL This run was terminated on: 11: 9:48 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=