Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:14:35 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), 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 44 32 9 1978 1194 181 Max 45 33 10 1982 1216 185 Sum 3181 2305 657 142599 86857 13087 bravais-lattice index = 14 lattice parameter (alat) = 12.2520 a.u. unit-cell volume = 1935.1211 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 12.252038 celldm(2)= 1.000000 celldm(3)= 1.052163 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 1.052163 ) 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 0.950423 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Nb 13.00 92.90640 Nb( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 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 inv. 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 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 18 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 0.2376057), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4752115), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2376057), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4752115), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2376057), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4752115), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2376057), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4752115), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2376057), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4752115), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2376057), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4752115), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 142599 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 86857 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 306, 60) NL pseudopotentials 0.48 Mb ( 153, 204) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 1981) G-vector shells 0.01 Mb ( 970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.12 Mb ( 306, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.37 Mb ( 204, 2, 60) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 49.99648, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 49.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 negative rho (up, down): 7.522E-08 0.000E+00 total cpu time spent up to now is 12.9 secs total energy = -347.11679567 Ry Harris-Foulkes estimate = -348.95058003 Ry estimated scf accuracy < 2.29819193 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 6.2 total cpu time spent up to now is 24.9 secs total energy = -346.90729815 Ry Harris-Foulkes estimate = -351.02227418 Ry estimated scf accuracy < 11.87924794 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-03, avg # of iterations = 4.7 total cpu time spent up to now is 34.9 secs total energy = -348.53904616 Ry Harris-Foulkes estimate = -348.61959358 Ry estimated scf accuracy < 0.26097598 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 3.7 total cpu time spent up to now is 42.3 secs total energy = -348.56983932 Ry Harris-Foulkes estimate = -348.57775693 Ry estimated scf accuracy < 0.02781116 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 5.4 total cpu time spent up to now is 51.0 secs total energy = -348.57169295 Ry Harris-Foulkes estimate = -348.57382055 Ry estimated scf accuracy < 0.00739194 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.2 total cpu time spent up to now is 58.0 secs total energy = -348.57272391 Ry Harris-Foulkes estimate = -348.57280650 Ry estimated scf accuracy < 0.00021787 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 4.3 total cpu time spent up to now is 68.0 secs total energy = -348.57283105 Ry Harris-Foulkes estimate = -348.57285424 Ry estimated scf accuracy < 0.00005467 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.1 total cpu time spent up to now is 75.7 secs total energy = -348.57284392 Ry Harris-Foulkes estimate = -348.57284705 Ry estimated scf accuracy < 0.00000995 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 2.1 total cpu time spent up to now is 81.9 secs total energy = -348.57284470 Ry Harris-Foulkes estimate = -348.57284513 Ry estimated scf accuracy < 0.00000123 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 4.1 total cpu time spent up to now is 89.7 secs total energy = -348.57284503 Ry Harris-Foulkes estimate = -348.57284506 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.7 total cpu time spent up to now is 97.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10917 PWs) bands (ev): -50.7052 -50.7052 -50.6697 -50.6697 -28.7221 -28.7221 -28.5542 -28.5542 -26.8760 -26.8760 -26.6155 -26.6155 -26.4373 -26.4373 -26.3319 -26.3319 -13.3204 -13.3204 -9.9461 -9.9461 -9.8925 -9.8925 -5.5593 -5.5593 -3.8204 -3.8204 -3.6574 -3.6574 -1.9730 -1.9730 -0.5093 -0.5093 -0.4048 -0.4048 -0.3115 -0.3115 0.1934 0.1934 0.6621 0.6621 3.0201 3.0201 3.2348 3.2348 3.3240 3.3240 3.3696 3.3696 3.3700 3.3700 3.5205 3.5205 4.4966 4.4966 4.9148 4.9148 5.5651 5.5651 5.6474 5.6474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2376 ( 10840 PWs) bands (ev): -50.7025 -50.7025 -50.6719 -50.6719 -28.7068 -28.7068 -28.5653 -28.5653 -26.8619 -26.8619 -26.6371 -26.6371 -26.4336 -26.4336 -26.3357 -26.3357 -13.3045 -13.3045 -9.9436 -9.9436 -9.8904 -9.8904 -5.5575 -5.5575 -3.8185 -3.8185 -3.6249 -3.6249 -2.0485 -2.0485 -0.5365 -0.5365 -0.4373 -0.4373 -0.2908 -0.2908 0.2295 0.2295 0.6385 0.6385 2.9518 2.9518 3.1891 3.1891 3.3401 3.3401 3.4051 3.4051 3.4532 3.4532 3.5082 3.5082 4.7646 4.7646 4.8408 4.8408 4.9244 4.9244 5.0045 5.0045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4752 ( 10900 PWs) bands (ev): -50.6999 -50.6999 -50.6749 -50.6749 -28.6885 -28.6885 -28.5795 -28.5795 -26.8444 -26.8444 -26.6621 -26.6621 -26.4296 -26.4296 -26.3399 -26.3399 -13.2886 -13.2886 -9.9410 -9.9410 -9.8883 -9.8883 -5.5558 -5.5558 -3.8167 -3.8167 -3.5905 -3.5905 -2.1230 -2.1230 -0.5621 -0.5621 -0.4639 -0.4639 -0.2761 -0.2761 0.2650 0.2650 0.6164 0.6164 2.8894 2.8894 2.9313 2.9313 3.4397 3.4397 3.5099 3.5099 3.5886 3.5886 3.6827 3.6827 4.2759 4.2759 4.3547 4.3547 5.0884 5.0884 5.2917 5.2917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 10869 PWs) bands (ev): -50.7052 -50.7052 -50.6694 -50.6694 -28.7220 -28.7220 -28.5542 -28.5542 -26.8760 -26.8760 -26.6155 -26.6155 -26.4373 -26.4373 -26.3319 -26.3319 -13.3011 -13.3011 -10.0264 -10.0264 -9.9077 -9.9077 -5.4306 -5.4306 -3.8533 -3.8533 -3.4023 -3.4023 -1.9191 -1.9191 -0.5890 -0.5890 -0.5220 -0.5220 -0.4230 -0.4230 0.0279 0.0279 0.6814 0.6814 2.7330 2.7330 3.0292 3.0292 3.2654 3.2654 3.3843 3.3843 3.6016 3.6016 3.9473 3.9473 4.5009 4.5009 4.9118 4.9118 5.2499 5.2499 5.6464 5.6464 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 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2376 ( 10883 PWs) bands (ev): -50.7027 -50.7027 -50.6719 -50.6719 -28.7068 -28.7068 -28.5653 -28.5653 -26.8619 -26.8619 -26.6371 -26.6371 -26.4336 -26.4336 -26.3358 -26.3358 -13.2851 -13.2851 -10.0241 -10.0241 -9.9055 -9.9055 -5.4286 -5.4286 -3.8494 -3.8494 -3.3703 -3.3703 -1.9934 -1.9934 -0.6099 -0.6099 -0.5132 -0.5132 -0.4432 -0.4432 0.0606 0.0606 0.6565 0.6565 2.8054 2.8054 2.9592 2.9592 3.2312 3.2312 3.3681 3.3681 3.4889 3.4889 3.9414 3.9414 4.5327 4.5327 4.8894 4.8894 4.9517 4.9517 5.0243 5.0243 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 0.0320 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.4752 ( 10888 PWs) bands (ev): -50.6999 -50.6999 -50.6749 -50.6749 -28.6885 -28.6885 -28.5795 -28.5795 -26.8444 -26.8444 -26.6621 -26.6621 -26.4296 -26.4296 -26.3399 -26.3399 -13.2691 -13.2691 -10.0218 -10.0218 -9.9033 -9.9033 -5.4266 -5.4266 -3.8457 -3.8457 -3.3360 -3.3360 -2.0672 -2.0672 -0.6305 -0.6305 -0.5091 -0.5091 -0.4569 -0.4569 0.0927 0.0927 0.6327 0.6327 2.8923 2.8923 2.9020 2.9020 2.9434 2.9434 3.5138 3.5138 3.5646 3.5646 3.9509 3.9509 4.1899 4.1899 4.3556 4.3556 5.0990 5.0990 5.4685 5.4685 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 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 10884 PWs) bands (ev): -50.7050 -50.7050 -50.6696 -50.6696 -28.7221 -28.7221 -28.5542 -28.5542 -26.8760 -26.8760 -26.6155 -26.6155 -26.4374 -26.4374 -26.3320 -26.3320 -13.2812 -13.2812 -10.1201 -10.1201 -9.9046 -9.9046 -5.3300 -5.3300 -3.8890 -3.8890 -2.9633 -2.9633 -1.8623 -1.8623 -1.0522 -1.0522 -0.6598 -0.6598 -0.4321 -0.4321 -0.0941 -0.0941 0.7022 0.7022 2.7443 2.7443 3.0427 3.0427 3.3738 3.3738 3.4067 3.4067 3.7116 3.7116 3.9813 3.9813 4.5072 4.5072 4.9612 4.9612 5.0002 5.0002 5.6809 5.6809 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2376 ( 10868 PWs) bands (ev): -50.7027 -50.7027 -50.6719 -50.6719 -28.7068 -28.7068 -28.5653 -28.5653 -26.8618 -26.8618 -26.6371 -26.6371 -26.4337 -26.4337 -26.3358 -26.3358 -13.2651 -13.2651 -10.1179 -10.1179 -9.9023 -9.9023 -5.3276 -5.3276 -3.8835 -3.8835 -2.9301 -2.9301 -1.9345 -1.9345 -1.0293 -1.0293 -0.6833 -0.6833 -0.4616 -0.4616 -0.0670 -0.0670 0.6770 0.6770 2.8490 2.8490 2.9756 2.9756 3.2527 3.2527 3.4575 3.4575 3.4644 3.4644 4.0163 4.0163 4.1839 4.1839 4.9171 4.9171 5.0055 5.0055 5.1360 5.1360 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4752 ( 10844 PWs) bands (ev): -50.6997 -50.6997 -50.6747 -50.6747 -28.6884 -28.6884 -28.5795 -28.5795 -26.8444 -26.8444 -26.6621 -26.6621 -26.4296 -26.4296 -26.3399 -26.3399 -13.2490 -13.2490 -10.1158 -10.1158 -9.9000 -9.9000 -5.3252 -5.3252 -3.8780 -3.8780 -2.8936 -2.8936 -2.0076 -2.0076 -1.0043 -1.0043 -0.7074 -0.7074 -0.4895 -0.4895 -0.0410 -0.0410 0.6529 0.6529 2.9033 2.9033 2.9477 2.9477 2.9970 2.9970 3.4904 3.4904 3.6492 3.6492 3.6631 3.6631 4.1184 4.1184 4.3907 4.3907 5.1687 5.1687 5.5978 5.5978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 10867 PWs) bands (ev): -50.7051 -50.7051 -50.6695 -50.6695 -28.7220 -28.7220 -28.5542 -28.5542 -26.8760 -26.8760 -26.6155 -26.6155 -26.4374 -26.4374 -26.3320 -26.3320 -13.2816 -13.2816 -10.0380 -10.0380 -9.9914 -9.9914 -5.2958 -5.2958 -3.8022 -3.8022 -3.2423 -3.2423 -1.8642 -1.8642 -0.6672 -0.6672 -0.5812 -0.5812 -0.4857 -0.4857 -0.1904 -0.1904 0.6975 0.6975 2.6460 2.6460 2.7744 2.7744 3.0379 3.0379 3.6756 3.6756 3.8610 3.8610 4.0411 4.0411 4.5052 4.5052 4.9196 4.9196 5.2595 5.2595 5.3276 5.3276 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 0.9245 0.9245 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 0.2376 ( 10883 PWs) bands (ev): -50.7028 -50.7028 -50.6719 -50.6719 -28.7068 -28.7068 -28.5653 -28.5653 -26.8619 -26.8619 -26.6371 -26.6371 -26.4337 -26.4337 -26.3358 -26.3358 -13.2656 -13.2656 -10.0355 -10.0355 -9.9894 -9.9894 -5.2939 -5.2939 -3.8002 -3.8002 -3.2068 -3.2068 -1.9373 -1.9373 -0.6623 -0.6623 -0.5965 -0.5965 -0.5057 -0.5057 -0.1547 -0.1547 0.6713 0.6713 2.6993 2.6993 2.8432 2.8432 2.9685 2.9685 3.3032 3.3032 3.8973 3.8973 4.0024 4.0024 4.5180 4.5180 4.6163 4.6163 5.0397 5.0397 5.0958 5.0958 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 0.4586 0.4586 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.4752 ( 10878 PWs) bands (ev): -50.6998 -50.6998 -50.6748 -50.6748 -28.6885 -28.6885 -28.5796 -28.5796 -26.8444 -26.8444 -26.6621 -26.6621 -26.4297 -26.4297 -26.3399 -26.3399 -13.2495 -13.2495 -10.0331 -10.0331 -9.9874 -9.9874 -5.2920 -5.2920 -3.7981 -3.7981 -3.1687 -3.1687 -2.0104 -2.0104 -0.6670 -0.6670 -0.5994 -0.5994 -0.5262 -0.5262 -0.1198 -0.1198 0.6461 0.6461 2.7704 2.7704 2.8996 2.8996 2.9412 2.9412 2.9710 2.9710 3.9569 3.9569 4.0378 4.0378 4.0737 4.0737 4.2865 4.2865 5.1197 5.1197 5.6214 5.6214 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 0.0105 0.0105 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 0.0000 ( 10846 PWs) bands (ev): -50.7050 -50.7050 -50.6694 -50.6694 -28.7220 -28.7220 -28.5542 -28.5542 -26.8759 -26.8759 -26.6155 -26.6155 -26.4374 -26.4374 -26.3320 -26.3320 -13.2616 -13.2616 -10.1157 -10.1157 -10.0041 -10.0041 -5.1971 -5.1971 -3.7658 -3.7658 -2.8789 -2.8789 -1.8062 -1.8062 -1.0722 -1.0722 -0.6618 -0.6618 -0.5185 -0.5185 -0.3592 -0.3592 0.7149 0.7149 2.5932 2.5932 2.9254 2.9254 3.0509 3.0509 3.7626 3.7626 3.8091 3.8091 4.1467 4.1467 4.5112 4.5112 4.9907 4.9907 5.0150 5.0150 5.3372 5.3372 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 0.9999 0.9999 0.9982 0.9982 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 0.2376 ( 10838 PWs) bands (ev): -50.7026 -50.7026 -50.6718 -50.6718 -28.7068 -28.7068 -28.5653 -28.5653 -26.8618 -26.8618 -26.6371 -26.6371 -26.4337 -26.4337 -26.3358 -26.3358 -13.2455 -13.2455 -10.1135 -10.1135 -10.0020 -10.0020 -5.1951 -5.1951 -3.7622 -3.7622 -2.8418 -2.8418 -1.8771 -1.8771 -1.0500 -1.0500 -0.6853 -0.6853 -0.5452 -0.5452 -0.3285 -0.3285 0.6884 0.6884 2.6608 2.6608 2.9702 2.9702 3.0004 3.0004 3.3110 3.3110 3.8160 3.8160 4.1059 4.1059 4.2391 4.2391 4.6085 4.6085 5.0877 5.0877 5.2095 5.2095 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.4752 ( 10852 PWs) bands (ev): -50.6998 -50.6998 -50.6748 -50.6748 -28.6884 -28.6884 -28.5796 -28.5796 -26.8444 -26.8444 -26.6621 -26.6621 -26.4297 -26.4297 -26.3399 -26.3399 -13.2292 -13.2292 -10.1113 -10.1113 -9.9998 -9.9998 -5.1930 -5.1930 -3.7586 -3.7586 -2.8009 -2.8009 -1.9496 -1.9496 -1.0261 -1.0261 -0.7085 -0.7085 -0.5705 -0.5705 -0.2994 -0.2994 0.6629 0.6629 2.7553 2.7553 2.9142 2.9142 2.9520 2.9520 3.1015 3.1015 3.7125 3.7125 3.9140 3.9140 4.0549 4.0549 4.3543 4.3543 5.1820 5.1820 5.7387 5.7387 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 0.1984 0.1984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 10768 PWs) bands (ev): -50.7050 -50.7050 -50.6690 -50.6690 -28.7220 -28.7220 -28.5542 -28.5542 -26.8759 -26.8759 -26.6155 -26.6155 -26.4374 -26.4374 -26.3319 -26.3319 -13.2415 -13.2415 -10.1250 -10.1250 -10.0850 -10.0850 -5.1099 -5.1099 -3.5901 -3.5901 -2.6476 -2.6476 -1.7465 -1.7465 -1.2110 -1.2110 -0.7905 -0.7905 -0.6818 -0.6818 -0.5815 -0.5815 0.7272 0.7272 2.7972 2.7972 2.8403 2.8403 3.0639 3.0639 3.6189 3.6189 3.8996 3.8996 4.2781 4.2781 4.5164 4.5164 5.0257 5.0257 5.0513 5.0513 5.0847 5.0847 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 0.4178 0.4178 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 0.2376 ( 10824 PWs) bands (ev): -50.7026 -50.7026 -50.6717 -50.6717 -28.7068 -28.7068 -28.5653 -28.5653 -26.8618 -26.8618 -26.6371 -26.6371 -26.4337 -26.4337 -26.3358 -26.3358 -13.2252 -13.2252 -10.1227 -10.1227 -10.0830 -10.0830 -5.1079 -5.1079 -3.5882 -3.5882 -2.6049 -2.6049 -1.8152 -1.8152 -1.1897 -1.1897 -0.7676 -0.7676 -0.6998 -0.6998 -0.6067 -0.6067 0.7001 0.7001 2.8540 2.8540 2.9169 2.9169 2.9982 2.9982 3.3223 3.3223 3.6525 3.6525 4.2058 4.2058 4.2866 4.2866 4.2994 4.2994 5.1443 5.1443 5.2941 5.2941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4752 ( 10816 PWs) bands (ev): -50.6997 -50.6997 -50.6747 -50.6747 -28.6884 -28.6884 -28.5796 -28.5796 -26.8444 -26.8444 -26.6621 -26.6621 -26.4297 -26.4297 -26.3399 -26.3399 -13.2088 -13.2088 -10.1204 -10.1204 -10.0811 -10.0811 -5.1060 -5.1060 -3.5863 -3.5863 -2.5571 -2.5571 -1.8873 -1.8873 -1.1671 -1.1671 -0.7334 -0.7334 -0.7274 -0.7274 -0.6327 -0.6327 0.6739 0.6739 2.9341 2.9341 2.9357 2.9357 2.9676 2.9676 3.0506 3.0506 3.6833 3.6833 3.7380 3.7380 3.7954 3.7954 4.4417 4.4417 5.2283 5.2283 5.8500 5.8500 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8950 ev ! total energy = -348.57284504 Ry Harris-Foulkes estimate = -348.57284505 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -321.43977974 Ry hartree contribution = 169.94425618 Ry xc contribution = -105.65703547 Ry ewald contribution = -91.41992195 Ry smearing contrib. (-TS) = -0.00036407 Ry convergence has been achieved in 11 iterations Writing output data file NbTe2.save init_run : 3.07s CPU 3.19s WALL ( 1 calls) electrons : 91.52s CPU 92.27s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 2.77s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 78.50s CPU 79.12s WALL ( 11 calls) sum_band : 11.69s CPU 11.77s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.16s CPU 1.19s WALL ( 12 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 414 calls) cegterg : 76.69s CPU 77.26s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.28s WALL ( 198 calls) addusdens : 0.64s CPU 0.63s WALL ( 11 calls) Called by *egterg: h_psi : 50.33s CPU 50.78s WALL ( 984 calls) s_psi : 1.47s CPU 1.47s WALL ( 984 calls) g_psi : 0.03s CPU 0.04s WALL ( 768 calls) cdiaghg : 22.52s CPU 22.57s WALL ( 966 calls) cegterg:over : 2.07s CPU 2.07s WALL ( 768 calls) cegterg:upda : 1.25s CPU 1.25s WALL ( 768 calls) cegterg:last : 0.36s CPU 0.43s WALL ( 198 calls) cdiaghg:chol : 0.81s CPU 0.82s WALL ( 966 calls) cdiaghg:inve : 0.54s CPU 0.52s WALL ( 966 calls) cdiaghg:para : 2.24s CPU 2.31s WALL ( 1932 calls) Called by h_psi: h_psi:vloc : 46.66s CPU 47.10s WALL ( 984 calls) h_psi:vnl : 3.60s CPU 3.63s WALL ( 984 calls) add_vuspsi : 1.77s CPU 1.74s WALL ( 984 calls) General routines calbec : 2.39s CPU 2.50s WALL ( 1182 calls) fft : 0.26s CPU 0.26s WALL ( 356 calls) ffts : 0.08s CPU 0.08s WALL ( 92 calls) fftw : 54.53s CPU 55.08s WALL ( 161120 calls) interpolate : 0.15s CPU 0.16s WALL ( 92 calls) Parallel routines fft_scatter : 45.25s CPU 45.46s WALL ( 161568 calls) PWSCF : 1m41.18s CPU 1m43.27s WALL This run was terminated on: 8:16:18 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=