Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:16 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 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 29 17 5 2413 1081 153 Max 31 18 6 2424 1110 169 Sum 2149 1261 361 173979 78933 11713 bravais-lattice index = 14 lattice parameter (alat) = 10.5617 a.u. unit-cell volume = 2224.9887 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 10.561679 celldm(2)= 1.000000 celldm(3)= 2.180712 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 2.180712 ) 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 0.458566 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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 K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 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 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] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1528553), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1528553), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1528553), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1528553), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1528553), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1528553), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1528553), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 173979 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 78933 G-vectors FFT dimensions: ( 45, 45, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 294, 72) NL pseudopotentials 0.61 Mb ( 147, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2414) G-vector shells 0.01 Mb ( 1105) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 294, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.60 Mb ( 272, 2, 72) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.92380, renormalised to 60.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 53.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 7.8 total cpu time spent up to now is 20.3 secs total energy = -349.75302248 Ry Harris-Foulkes estimate = -349.80717910 Ry estimated scf accuracy < 0.13467733 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 3.2 total cpu time spent up to now is 24.9 secs total energy = -349.77195249 Ry Harris-Foulkes estimate = -349.77943989 Ry estimated scf accuracy < 0.01602780 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-05, avg # of iterations = 4.0 total cpu time spent up to now is 30.0 secs total energy = -349.77630253 Ry Harris-Foulkes estimate = -349.77762043 Ry estimated scf accuracy < 0.00343706 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-06, avg # of iterations = 6.4 total cpu time spent up to now is 35.7 secs total energy = -349.77719163 Ry Harris-Foulkes estimate = -349.77726065 Ry estimated scf accuracy < 0.00031164 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-07, avg # of iterations = 3.2 total cpu time spent up to now is 40.2 secs total energy = -349.77727099 Ry Harris-Foulkes estimate = -349.77726310 Ry estimated scf accuracy < 0.00000587 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-09, avg # of iterations = 4.0 total cpu time spent up to now is 45.3 secs total energy = -349.77727312 Ry Harris-Foulkes estimate = -349.77727601 Ry estimated scf accuracy < 0.00000812 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 48.9 secs total energy = -349.77727504 Ry Harris-Foulkes estimate = -349.77727523 Ry estimated scf accuracy < 0.00000129 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 2.2 total cpu time spent up to now is 52.8 secs total energy = -349.77727528 Ry Harris-Foulkes estimate = -349.77727527 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 4.0 total cpu time spent up to now is 58.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9875 PWs) bands (ev): -26.7676 -26.7676 -26.7671 -26.7671 -26.7228 -26.7228 -26.7223 -26.7223 -10.4724 -10.4724 -10.4582 -10.4582 -10.4256 -10.4256 -10.4092 -10.4092 -10.2237 -10.2237 -10.2064 -10.2064 -10.1870 -10.1870 -10.1776 -10.1776 -10.1652 -10.1652 -10.1595 -10.1595 -10.1501 -10.1501 -10.1369 -10.1369 -7.8098 -7.8098 -7.6680 -7.6680 -5.8257 -5.8257 -5.5030 -5.5030 -0.1524 -0.1524 0.8054 0.8054 1.1522 1.1522 1.4325 1.4325 1.6225 1.6225 1.9275 1.9275 2.5368 2.5368 2.9729 2.9729 3.1304 3.1304 3.6220 3.6220 4.1055 4.1055 5.5581 5.5581 5.5874 5.5874 5.8837 5.8837 7.5560 7.5567 7.5567 7.8125 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1529 ( 9893 PWs) bands (ev): -26.7675 -26.7675 -26.7673 -26.7673 -26.7227 -26.7227 -26.7225 -26.7225 -10.4696 -10.4696 -10.4629 -10.4629 -10.4205 -10.4205 -10.4125 -10.4125 -10.2205 -10.2205 -10.2123 -10.2123 -10.1851 -10.1851 -10.1806 -10.1806 -10.1567 -10.1567 -10.1564 -10.1564 -10.1519 -10.1519 -10.1430 -10.1430 -7.7770 -7.7770 -7.7063 -7.7063 -5.7451 -5.7451 -5.5842 -5.5842 0.0556 0.0556 0.5243 0.5243 1.2128 1.2128 1.3470 1.3470 1.6817 1.6817 1.8285 1.8285 2.6903 2.6903 2.9782 2.9782 3.1489 3.1489 3.4667 3.4667 4.4171 4.4171 5.0031 5.0031 5.9901 5.9901 6.0203 6.0203 7.6383 7.6383 7.9878 7.9880 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 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 0.2309-0.0000 ( 9863 PWs) bands (ev): -26.7673 -26.7673 -26.7670 -26.7670 -26.7227 -26.7227 -26.7223 -26.7223 -10.4697 -10.4697 -10.4620 -10.4620 -10.4346 -10.4346 -10.4218 -10.4218 -10.2212 -10.2212 -10.2099 -10.2099 -10.1968 -10.1968 -10.1864 -10.1864 -10.1697 -10.1697 -10.1620 -10.1620 -10.1536 -10.1536 -10.1411 -10.1411 -7.7428 -7.7428 -7.6421 -7.6421 -5.7815 -5.7815 -5.5359 -5.5359 -0.0677 -0.0677 0.6488 0.6488 1.1459 1.1459 1.2615 1.2615 1.5922 1.5922 1.7969 1.7969 2.4992 2.4992 2.7641 2.7641 2.9897 2.9897 3.3713 3.3713 4.4734 4.4734 5.5276 5.5276 6.2001 6.2001 6.4030 6.4030 7.2089 7.2089 7.7295 7.7296 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 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 0.2309 0.1529 ( 9861 PWs) bands (ev): -26.7672 -26.7672 -26.7671 -26.7671 -26.7225 -26.7225 -26.7224 -26.7224 -10.4682 -10.4682 -10.4644 -10.4644 -10.4309 -10.4309 -10.4246 -10.4246 -10.2193 -10.2193 -10.2141 -10.2141 -10.1924 -10.1924 -10.1863 -10.1863 -10.1714 -10.1714 -10.1664 -10.1664 -10.1482 -10.1482 -10.1428 -10.1428 -7.7190 -7.7190 -7.6688 -7.6688 -5.7205 -5.7205 -5.5980 -5.5980 0.1100 0.1100 0.4831 0.4831 1.1186 1.1186 1.1948 1.1948 1.6048 1.6048 1.7134 1.7134 2.6326 2.6326 2.8034 2.8034 3.0859 3.0859 3.2967 3.2967 4.6048 4.6048 5.1136 5.1136 6.3803 6.3803 6.4835 6.4835 7.4238 7.4238 7.7683 7.7684 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 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 0.4619-0.0000 ( 9882 PWs) bands (ev): -26.7670 -26.7670 -26.7668 -26.7668 -26.7224 -26.7224 -26.7223 -26.7223 -10.4719 -10.4719 -10.4638 -10.4638 -10.4502 -10.4502 -10.4418 -10.4418 -10.2259 -10.2259 -10.2143 -10.2143 -10.2045 -10.2045 -10.1964 -10.1964 -10.1890 -10.1890 -10.1646 -10.1646 -10.1574 -10.1574 -10.1380 -10.1380 -7.6328 -7.6328 -7.6045 -7.6045 -5.6923 -5.6923 -5.6051 -5.6051 0.1252 0.1252 0.3782 0.3782 1.0064 1.0064 1.0855 1.0855 1.5513 1.5513 1.7092 1.7092 2.2622 2.2622 2.5377 2.5377 2.9247 2.9247 3.1975 3.1975 4.8869 4.8869 5.2801 5.2801 6.3032 6.3032 6.8596 6.8596 7.6492 7.6492 7.9117 7.9117 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 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 0.4619 0.1529 ( 9867 PWs) bands (ev): -26.7669 -26.7669 -26.7668 -26.7668 -26.7224 -26.7224 -26.7223 -26.7223 -10.4699 -10.4699 -10.4658 -10.4658 -10.4482 -10.4482 -10.4440 -10.4440 -10.2230 -10.2230 -10.2153 -10.2153 -10.2083 -10.2083 -10.1999 -10.1999 -10.1812 -10.1812 -10.1694 -10.1694 -10.1510 -10.1510 -10.1418 -10.1418 -7.6258 -7.6258 -7.6117 -7.6117 -5.6710 -5.6710 -5.6274 -5.6274 0.2349 0.2349 0.3806 0.3806 0.9111 0.9111 0.9566 0.9566 1.5487 1.5487 1.6393 1.6393 2.4864 2.4864 2.6115 2.6115 2.9998 2.9998 3.1257 3.1257 4.7812 4.7812 4.9891 4.9891 6.5379 6.5379 6.8913 6.8913 7.7847 7.7847 7.9897 7.9898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9867 PWs) bands (ev): -26.7670 -26.7670 -26.7669 -26.7669 -26.7224 -26.7224 -26.7223 -26.7223 -10.4696 -10.4696 -10.4645 -10.4645 -10.4510 -10.4510 -10.4333 -10.4333 -10.2269 -10.2269 -10.2125 -10.2125 -10.2079 -10.2079 -10.1916 -10.1916 -10.1884 -10.1884 -10.1597 -10.1597 -10.1505 -10.1505 -10.1453 -10.1453 -7.6559 -7.6559 -7.6095 -7.6095 -5.7169 -5.7169 -5.5842 -5.5842 0.0714 0.0714 0.4805 0.4805 1.0462 1.0462 1.1056 1.1056 1.5239 1.5239 1.6884 1.6884 2.3439 2.3439 2.5376 2.5376 2.9288 2.9288 3.2174 3.2174 4.7827 4.7827 5.3922 5.3922 6.7991 6.7991 7.0236 7.0236 7.1750 7.1750 7.4963 7.4963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1529 ( 9864 PWs) bands (ev): -26.7670 -26.7670 -26.7669 -26.7669 -26.7224 -26.7224 -26.7223 -26.7223 -10.4687 -10.4687 -10.4658 -10.4658 -10.4501 -10.4501 -10.4338 -10.4338 -10.2244 -10.2244 -10.2164 -10.2164 -10.2068 -10.2068 -10.1950 -10.1950 -10.1826 -10.1826 -10.1634 -10.1634 -10.1500 -10.1500 -10.1442 -10.1442 -7.6447 -7.6447 -7.6213 -7.6213 -5.6842 -5.6842 -5.6179 -5.6179 0.2016 0.2016 0.4267 0.4267 0.9913 0.9913 1.0198 1.0198 1.4942 1.4942 1.5907 1.5907 2.5269 2.5269 2.6479 2.6479 3.0117 3.0117 3.1394 3.1394 4.7551 4.7551 5.0646 5.0646 6.8841 6.8841 7.0774 7.0774 7.3758 7.3758 7.7295 7.7295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 9882 PWs) bands (ev): -26.7668 -26.7668 -26.7667 -26.7667 -26.7223 -26.7223 -26.7223 -26.7223 -10.4714 -10.4714 -10.4665 -10.4665 -10.4636 -10.4636 -10.4349 -10.4349 -10.2362 -10.2362 -10.2212 -10.2212 -10.2127 -10.2127 -10.1915 -10.1915 -10.1863 -10.1863 -10.1603 -10.1603 -10.1565 -10.1565 -10.1436 -10.1436 -7.5989 -7.5989 -7.5938 -7.5938 -5.6567 -5.6567 -5.6331 -5.6331 0.2436 0.2436 0.3189 0.3189 0.9514 0.9514 1.0551 1.0551 1.4582 1.4582 1.6219 1.6219 2.1636 2.1636 2.5171 2.5171 2.8858 2.8858 3.1369 3.1369 5.0459 5.0459 5.1883 5.1883 6.6474 6.6474 7.1763 7.1763 7.7020 7.7020 7.8442 7.8442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1529 ( 9862 PWs) bands (ev): -26.7668 -26.7668 -26.7667 -26.7667 -26.7223 -26.7223 -26.7223 -26.7223 -10.4715 -10.4715 -10.4674 -10.4674 -10.4626 -10.4626 -10.4352 -10.4352 -10.2350 -10.2350 -10.2188 -10.2188 -10.2155 -10.2155 -10.1955 -10.1955 -10.1833 -10.1833 -10.1603 -10.1603 -10.1546 -10.1546 -10.1449 -10.1449 -7.5988 -7.5988 -7.5937 -7.5937 -5.6512 -5.6512 -5.6394 -5.6394 0.3115 0.3115 0.3532 0.3532 0.9052 0.9052 0.9611 0.9611 1.3994 1.3994 1.4961 1.4961 2.4139 2.4139 2.6239 2.6239 2.9516 2.9516 3.0612 3.0612 4.8790 4.8790 4.9626 4.9626 6.8290 6.8290 7.1326 7.1326 8.0106 8.0106 8.1546 8.1547 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 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 0.2309-0.1529 ( 9861 PWs) bands (ev): -26.7672 -26.7672 -26.7671 -26.7671 -26.7225 -26.7225 -26.7224 -26.7224 -10.4682 -10.4682 -10.4644 -10.4644 -10.4309 -10.4309 -10.4246 -10.4246 -10.2193 -10.2193 -10.2141 -10.2141 -10.1924 -10.1924 -10.1863 -10.1863 -10.1714 -10.1714 -10.1664 -10.1664 -10.1482 -10.1482 -10.1428 -10.1428 -7.7190 -7.7190 -7.6688 -7.6688 -5.7205 -5.7205 -5.5980 -5.5980 0.1100 0.1100 0.4831 0.4831 1.1186 1.1186 1.1948 1.1948 1.6048 1.6048 1.7134 1.7134 2.6326 2.6326 2.8034 2.8034 3.0859 3.0859 3.2967 3.2967 4.6048 4.6048 5.1136 5.1136 6.3803 6.3803 6.4835 6.4835 7.4238 7.4239 7.7682 7.7684 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 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 0.4619-0.1529 ( 9867 PWs) bands (ev): -26.7669 -26.7669 -26.7668 -26.7668 -26.7224 -26.7224 -26.7223 -26.7223 -10.4699 -10.4699 -10.4658 -10.4658 -10.4482 -10.4482 -10.4440 -10.4440 -10.2230 -10.2230 -10.2153 -10.2153 -10.2083 -10.2083 -10.1999 -10.1999 -10.1812 -10.1812 -10.1694 -10.1694 -10.1510 -10.1510 -10.1418 -10.1418 -7.6258 -7.6258 -7.6117 -7.6117 -5.6710 -5.6710 -5.6274 -5.6274 0.2349 0.2349 0.3806 0.3806 0.9111 0.9111 0.9566 0.9566 1.5487 1.5487 1.6393 1.6393 2.4864 2.4864 2.6115 2.6115 2.9998 2.9998 3.1257 3.1257 4.7812 4.7812 4.9891 4.9891 6.5379 6.5379 6.8913 6.8913 7.7847 7.7847 7.9898 7.9899 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 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 3.8632 ev ! total energy = -349.77727529 Ry Harris-Foulkes estimate = -349.77727529 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -110.62375978 Ry hartree contribution = 72.16288800 Ry xc contribution = -111.56565624 Ry ewald contribution = -199.75074727 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KTe.save init_run : 1.98s CPU 2.09s WALL ( 1 calls) electrons : 48.48s CPU 48.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.62s CPU 1.64s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 40.61s CPU 41.02s WALL ( 10 calls) sum_band : 6.57s CPU 6.62s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.23s CPU 1.25s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 252 calls) cegterg : 39.17s CPU 39.56s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.06s WALL ( 120 calls) addusdens : 0.70s CPU 0.69s WALL ( 10 calls) Called by *egterg: h_psi : 24.99s CPU 25.25s WALL ( 626 calls) s_psi : 1.92s CPU 1.91s WALL ( 626 calls) g_psi : 0.02s CPU 0.03s WALL ( 494 calls) cdiaghg : 11.00s CPU 10.96s WALL ( 602 calls) cegterg:over : 1.18s CPU 1.12s WALL ( 494 calls) cegterg:upda : 0.66s CPU 0.75s WALL ( 494 calls) cegterg:last : 0.25s CPU 0.26s WALL ( 120 calls) cdiaghg:chol : 0.36s CPU 0.42s WALL ( 602 calls) cdiaghg:inve : 0.30s CPU 0.29s WALL ( 602 calls) cdiaghg:para : 0.59s CPU 0.70s WALL ( 1204 calls) Called by h_psi: h_psi:vloc : 21.90s CPU 22.16s WALL ( 626 calls) h_psi:vnl : 3.07s CPU 3.06s WALL ( 626 calls) add_vuspsi : 1.58s CPU 1.60s WALL ( 626 calls) General routines calbec : 2.04s CPU 1.96s WALL ( 746 calls) fft : 0.19s CPU 0.21s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 25.07s CPU 25.41s WALL ( 111020 calls) interpolate : 0.06s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 17.31s CPU 17.71s WALL ( 111404 calls) PWSCF : 0m54.56s CPU 1m 3.90s WALL This run was terminated on: 6:54:20 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=