Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:19:22 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 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 56 32 9 2393 1032 154 Max 57 33 10 2400 1057 158 Sum 4081 2347 661 172575 75089 11113 bravais-lattice index = 14 lattice parameter (alat) = 13.6002 a.u. unit-cell volume = 1778.7866 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 13.600231 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Te 6.00 127.60000 Te( 1.00) N 5.00 14.00670 N( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 172575 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 75089 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 298, 70) NL pseudopotentials 0.60 Mb ( 149, 266) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2394) G-vector shells 0.01 Mb ( 805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 298, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.57 Mb ( 266, 2, 70) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.99973, renormalised to 58.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 68.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.1 secs total energy = -275.64239975 Ry Harris-Foulkes estimate = -276.24717496 Ry estimated scf accuracy < 0.76522648 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 3.9 total cpu time spent up to now is 13.1 secs total energy = -275.60263206 Ry Harris-Foulkes estimate = -276.57531177 Ry estimated scf accuracy < 2.50712349 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 3.7 total cpu time spent up to now is 17.4 secs total energy = -276.05612598 Ry Harris-Foulkes estimate = -276.26797021 Ry estimated scf accuracy < 1.07387842 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 1.8 total cpu time spent up to now is 20.6 secs total energy = -276.07579218 Ry Harris-Foulkes estimate = -276.09490921 Ry estimated scf accuracy < 0.09114313 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.8 total cpu time spent up to now is 23.9 secs total energy = -276.05912387 Ry Harris-Foulkes estimate = -276.10608734 Ry estimated scf accuracy < 0.28892900 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.9 total cpu time spent up to now is 27.3 secs total energy = -276.07687041 Ry Harris-Foulkes estimate = -276.10633604 Ry estimated scf accuracy < 0.32213760 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 30.3 secs total energy = -276.09228160 Ry Harris-Foulkes estimate = -276.09281645 Ry estimated scf accuracy < 0.02055010 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 33.5 secs total energy = -276.09169489 Ry Harris-Foulkes estimate = -276.09238533 Ry estimated scf accuracy < 0.00896019 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 36.4 secs total energy = -276.09208404 Ry Harris-Foulkes estimate = -276.09210538 Ry estimated scf accuracy < 0.00044657 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-07, avg # of iterations = 1.2 total cpu time spent up to now is 39.5 secs total energy = -276.09209486 Ry Harris-Foulkes estimate = -276.09209419 Ry estimated scf accuracy < 0.00004002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 2.3 total cpu time spent up to now is 42.7 secs total energy = -276.09208657 Ry Harris-Foulkes estimate = -276.09209571 Ry estimated scf accuracy < 0.00006607 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 45.8 secs total energy = -276.09208866 Ry Harris-Foulkes estimate = -276.09209683 Ry estimated scf accuracy < 0.00010498 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 1.0 total cpu time spent up to now is 48.9 secs total energy = -276.09209346 Ry Harris-Foulkes estimate = -276.09209395 Ry estimated scf accuracy < 0.00000856 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 1.5 total cpu time spent up to now is 52.3 secs total energy = -276.09209371 Ry Harris-Foulkes estimate = -276.09209372 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 4.1 total cpu time spent up to now is 57.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -15.0178 -15.0178 -13.7305 -13.7305 -13.7080 -13.7080 -13.7080 -13.7080 -13.3691 -13.3691 -13.3691 -13.3691 -11.7053 -11.7053 -11.7025 -11.7025 -10.3369 -10.3369 -4.7362 -4.7362 -4.4295 -4.4295 -4.4295 -4.4295 -2.4305 -2.4305 -2.4305 -2.4305 -2.3832 -2.3832 -1.6528 -1.6528 -1.6528 -1.6528 -1.2768 -1.2768 -1.1578 -1.1578 -1.1578 -1.1578 -1.0444 -1.0444 -1.0444 -1.0444 -0.9821 -0.9821 -0.9335 -0.9335 -0.4524 -0.4524 -0.3884 -0.3884 -0.3884 -0.3884 0.0999 0.0999 0.1082 0.1082 0.1188 0.1188 0.1188 0.1188 0.1411 0.1411 0.1411 0.1411 2.6616 2.6616 3.3087 3.3087 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 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 9366 PWs) bands (ev): -14.9784 -14.9784 -13.7964 -13.7964 -13.6938 -13.6938 -13.6799 -13.6799 -13.4033 -13.4033 -13.4030 -13.4030 -11.7058 -11.7058 -11.7029 -11.7029 -10.2573 -10.2573 -4.7461 -4.7461 -4.4148 -4.4148 -4.2889 -4.2889 -2.3069 -2.3069 -2.2743 -2.2743 -2.2337 -2.2337 -1.8719 -1.8719 -1.8606 -1.8606 -1.4768 -1.4768 -1.3104 -1.3104 -1.3020 -1.3020 -1.0434 -1.0434 -1.0176 -1.0176 -0.9370 -0.9370 -0.6105 -0.6105 -0.5410 -0.5410 -0.4997 -0.4997 -0.4041 -0.4041 -0.0670 -0.0670 -0.0200 -0.0200 0.0872 0.0872 0.0977 0.0977 0.0984 0.0984 0.1218 0.1218 2.7019 2.7019 3.3736 3.3736 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 0.9806 0.9806 0.6149 0.6149 0.0006 0.0006 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9390 PWs) bands (ev): -14.9342 -14.9342 -13.8786 -13.8786 -13.6576 -13.6576 -13.6426 -13.6426 -13.4461 -13.4461 -13.4460 -13.4460 -11.7087 -11.7087 -11.7014 -11.7014 -10.1775 -10.1775 -4.8282 -4.8282 -4.3035 -4.3035 -4.1192 -4.1192 -2.2812 -2.2812 -2.2234 -2.2234 -1.9900 -1.9900 -1.8138 -1.8138 -1.8036 -1.8036 -1.7123 -1.7123 -1.7012 -1.7012 -1.6235 -1.6235 -0.8910 -0.8910 -0.8452 -0.8452 -0.8149 -0.8149 -0.7799 -0.7799 -0.7614 -0.7614 -0.6773 -0.6773 -0.2439 -0.2439 -0.2000 -0.2000 -0.0341 -0.0341 0.0702 0.0702 0.0764 0.0764 0.0860 0.0860 0.0970 0.0970 2.5714 2.5714 3.5661 3.5661 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 0.8185 0.8185 0.0021 0.0021 0.0013 0.0013 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9366 PWs) bands (ev): -14.9784 -14.9784 -13.7964 -13.7964 -13.6938 -13.6938 -13.6799 -13.6799 -13.4033 -13.4033 -13.4030 -13.4030 -11.7058 -11.7058 -11.7029 -11.7029 -10.2573 -10.2573 -4.7461 -4.7461 -4.4148 -4.4148 -4.2889 -4.2889 -2.3069 -2.3069 -2.2743 -2.2743 -2.2337 -2.2337 -1.8719 -1.8719 -1.8606 -1.8606 -1.4768 -1.4768 -1.3104 -1.3104 -1.3020 -1.3020 -1.0434 -1.0434 -1.0176 -1.0176 -0.9370 -0.9370 -0.6105 -0.6105 -0.5410 -0.5410 -0.4997 -0.4997 -0.4041 -0.4041 -0.0670 -0.0670 -0.0200 -0.0200 0.0872 0.0872 0.0977 0.0977 0.0984 0.0984 0.1218 0.1218 2.7019 2.7019 3.3736 3.3736 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 0.9806 0.9806 0.6149 0.6149 0.0006 0.0006 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9405 PWs) bands (ev): -14.9659 -14.9659 -13.7447 -13.7447 -13.7211 -13.7211 -13.7121 -13.7121 -13.4621 -13.4621 -13.3668 -13.3668 -11.7062 -11.7062 -11.7024 -11.7024 -10.2306 -10.2306 -4.6810 -4.6810 -4.3728 -4.3728 -4.3527 -4.3527 -2.3162 -2.3162 -2.2086 -2.2086 -2.1446 -2.1446 -2.1346 -2.1346 -1.6565 -1.6565 -1.4775 -1.4775 -1.3244 -1.3244 -1.2529 -1.2529 -1.0976 -1.0976 -1.0663 -1.0663 -1.0128 -1.0128 -0.7416 -0.7416 -0.6966 -0.6966 -0.4152 -0.4152 -0.2682 -0.2682 -0.0640 -0.0640 -0.0344 -0.0344 0.0528 0.0528 0.0706 0.0706 0.0813 0.0813 0.0861 0.0861 2.8458 2.8458 3.4735 3.4737 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 0.9760 0.9760 0.8217 0.8217 0.0075 0.0075 0.0021 0.0021 0.0009 0.0009 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9362 PWs) bands (ev): -14.9221 -14.9221 -13.8212 -13.8212 -13.6993 -13.6993 -13.6851 -13.6851 -13.4955 -13.4955 -13.4001 -13.4001 -11.7072 -11.7072 -11.7023 -11.7023 -10.1509 -10.1509 -4.6949 -4.6949 -4.3419 -4.3419 -4.1955 -4.1955 -2.3848 -2.3848 -2.1298 -2.1298 -2.0343 -2.0343 -1.8676 -1.8676 -1.7263 -1.7263 -1.6371 -1.6371 -1.5779 -1.5779 -1.2809 -1.2809 -1.1828 -1.1828 -1.0300 -1.0300 -0.9981 -0.9981 -0.9476 -0.9476 -0.8678 -0.8678 -0.5469 -0.5469 -0.1910 -0.1910 -0.1259 -0.1259 -0.0251 -0.0251 0.0105 0.0105 0.0357 0.0357 0.0776 0.0776 0.1116 0.1116 2.8764 2.8764 3.5572 3.5572 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 0.9997 0.9997 0.6992 0.6992 0.1456 0.1456 0.0260 0.0260 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9365 PWs) bands (ev): -14.9361 -14.9361 -13.8229 -13.8229 -13.7256 -13.7256 -13.6494 -13.6494 -13.4460 -13.4460 -13.4261 -13.4261 -11.7054 -11.7054 -11.7039 -11.7039 -10.1777 -10.1777 -4.7181 -4.7181 -4.3971 -4.3971 -4.1753 -4.1753 -2.1972 -2.1972 -2.1482 -2.1482 -2.0972 -2.0972 -2.0621 -2.0621 -1.8407 -1.8407 -1.6573 -1.6573 -1.3070 -1.3070 -1.2585 -1.2585 -1.2296 -1.2296 -1.1729 -1.1729 -0.8529 -0.8529 -0.8258 -0.8258 -0.7291 -0.7291 -0.6192 -0.6192 -0.1595 -0.1595 -0.0671 -0.0671 -0.0548 -0.0548 -0.0114 -0.0114 0.0432 0.0432 0.0586 0.0586 0.1074 0.1074 2.8211 2.8211 3.4620 3.4620 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 0.9808 0.9808 0.9539 0.9539 0.4593 0.4593 0.0151 0.0151 0.0049 0.0049 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9390 PWs) bands (ev): -14.9342 -14.9342 -13.8786 -13.8786 -13.6576 -13.6576 -13.6426 -13.6426 -13.4461 -13.4461 -13.4460 -13.4460 -11.7087 -11.7087 -11.7014 -11.7014 -10.1775 -10.1775 -4.8282 -4.8282 -4.3035 -4.3035 -4.1192 -4.1192 -2.2812 -2.2812 -2.2234 -2.2234 -1.9900 -1.9900 -1.8138 -1.8138 -1.8036 -1.8036 -1.7123 -1.7123 -1.7012 -1.7012 -1.6235 -1.6235 -0.8910 -0.8910 -0.8452 -0.8452 -0.8149 -0.8149 -0.7799 -0.7799 -0.7614 -0.7614 -0.6773 -0.6773 -0.2439 -0.2439 -0.2000 -0.2000 -0.0341 -0.0341 0.0702 0.0702 0.0764 0.0764 0.0860 0.0860 0.0970 0.0970 2.5714 2.5714 3.5661 3.5661 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 0.8185 0.8185 0.0021 0.0021 0.0013 0.0013 0.0007 0.0007 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9362 PWs) bands (ev): -14.9221 -14.9221 -13.8212 -13.8212 -13.6993 -13.6993 -13.6851 -13.6851 -13.4955 -13.4955 -13.4001 -13.4001 -11.7072 -11.7072 -11.7023 -11.7023 -10.1509 -10.1509 -4.6949 -4.6949 -4.3419 -4.3419 -4.1955 -4.1955 -2.3848 -2.3848 -2.1298 -2.1298 -2.0343 -2.0343 -1.8676 -1.8676 -1.7263 -1.7263 -1.6371 -1.6371 -1.5779 -1.5779 -1.2809 -1.2809 -1.1828 -1.1828 -1.0300 -1.0300 -0.9981 -0.9981 -0.9476 -0.9476 -0.8678 -0.8678 -0.5469 -0.5469 -0.1910 -0.1910 -0.1259 -0.1259 -0.0251 -0.0251 0.0105 0.0105 0.0357 0.0357 0.0776 0.0776 0.1116 0.1116 2.8764 2.8764 3.5572 3.5572 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 0.9997 0.9997 0.6992 0.6992 0.1456 0.1456 0.0260 0.0260 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9384 PWs) bands (ev): -14.9094 -14.9094 -13.7461 -13.7461 -13.7238 -13.7238 -13.7161 -13.7161 -13.5813 -13.5813 -13.3645 -13.3645 -11.7099 -11.7099 -11.6996 -11.6996 -10.1238 -10.1238 -4.6139 -4.6139 -4.3118 -4.3118 -4.2287 -4.2287 -2.6498 -2.6498 -2.1998 -2.1998 -1.6655 -1.6655 -1.6267 -1.6267 -1.6027 -1.6027 -1.5651 -1.5651 -1.5637 -1.5637 -1.5503 -1.5503 -1.2267 -1.2267 -1.1979 -1.1979 -1.1503 -1.1503 -1.0212 -1.0212 -0.9670 -0.9670 -0.4183 -0.4183 -0.2528 -0.2528 -0.1949 -0.1949 -0.0169 -0.0169 0.0062 0.0062 0.0529 0.0529 0.0578 0.0578 0.1730 0.1730 3.0134 3.0134 3.6251 3.6251 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 0.5605 0.5605 0.1891 0.1891 0.0075 0.0075 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9362 PWs) bands (ev): -14.9221 -14.9221 -13.8212 -13.8212 -13.6993 -13.6993 -13.6851 -13.6851 -13.4955 -13.4955 -13.4001 -13.4001 -11.7072 -11.7072 -11.7023 -11.7023 -10.1509 -10.1509 -4.6949 -4.6949 -4.3419 -4.3419 -4.1955 -4.1955 -2.3848 -2.3848 -2.1298 -2.1298 -2.0343 -2.0343 -1.8676 -1.8676 -1.7263 -1.7263 -1.6371 -1.6371 -1.5779 -1.5779 -1.2809 -1.2809 -1.1828 -1.1828 -1.0300 -1.0300 -0.9981 -0.9981 -0.9476 -0.9476 -0.8678 -0.8678 -0.5469 -0.5469 -0.1910 -0.1910 -0.1259 -0.1259 -0.0251 -0.0251 0.0105 0.0105 0.0357 0.0357 0.0776 0.0776 0.1116 0.1116 2.8764 2.8764 3.5572 3.5572 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 0.9997 0.9997 0.6992 0.6992 0.1456 0.1456 0.0260 0.0260 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9365 PWs) bands (ev): -14.9361 -14.9361 -13.8229 -13.8229 -13.7256 -13.7256 -13.6494 -13.6494 -13.4460 -13.4460 -13.4261 -13.4261 -11.7054 -11.7054 -11.7039 -11.7039 -10.1777 -10.1777 -4.7181 -4.7181 -4.3971 -4.3971 -4.1753 -4.1753 -2.1972 -2.1972 -2.1482 -2.1482 -2.0972 -2.0972 -2.0621 -2.0621 -1.8407 -1.8407 -1.6573 -1.6573 -1.3070 -1.3070 -1.2585 -1.2585 -1.2296 -1.2296 -1.1729 -1.1729 -0.8529 -0.8529 -0.8258 -0.8258 -0.7291 -0.7291 -0.6192 -0.6192 -0.1595 -0.1595 -0.0671 -0.0671 -0.0548 -0.0548 -0.0114 -0.0114 0.0432 0.0432 0.0586 0.0586 0.1074 0.1074 2.8211 2.8211 3.4620 3.4620 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 0.9808 0.9808 0.9539 0.9539 0.4593 0.4593 0.0151 0.0151 0.0049 0.0049 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9340 PWs) bands (ev): -14.9077 -14.9077 -13.7767 -13.7767 -13.7364 -13.7364 -13.7238 -13.7238 -13.4780 -13.4780 -13.4180 -13.4180 -11.7047 -11.7047 -11.7047 -11.7047 -10.1244 -10.1244 -4.6253 -4.6253 -4.3170 -4.3170 -4.2547 -4.2547 -2.3748 -2.3748 -2.0769 -2.0769 -1.9914 -1.9914 -1.9912 -1.9912 -1.5683 -1.5683 -1.5383 -1.5383 -1.5099 -1.5099 -1.2530 -1.2530 -1.2472 -1.2472 -1.2255 -1.2255 -1.1536 -1.1536 -1.1280 -1.1280 -0.7030 -0.7030 -0.6876 -0.6876 -0.1425 -0.1425 -0.0998 -0.0998 -0.0899 -0.0899 -0.0451 -0.0451 0.0279 0.0279 0.0320 0.0320 0.2236 0.2236 3.0127 3.0127 3.6442 3.6445 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 0.9999 0.9999 0.9982 0.9982 0.9963 0.9963 0.9098 0.9098 0.0453 0.0453 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.0136 ev ! total energy = -276.09209374 Ry Harris-Foulkes estimate = -276.09209374 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.66652674 Ry hartree contribution = 48.32985027 Ry xc contribution = -91.10491694 Ry ewald contribution = -178.64860179 Ry smearing contrib. (-TS) = -0.00189854 Ry convergence has been achieved in 15 iterations Writing output data file TexNCl3x2.save init_run : 1.50s CPU 1.62s WALL ( 1 calls) electrons : 52.14s CPU 52.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.07s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 40.54s CPU 41.11s WALL ( 15 calls) sum_band : 9.40s CPU 9.46s WALL ( 15 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.17s CPU 0.16s WALL ( 16 calls) newd : 1.84s CPU 1.87s WALL ( 16 calls) mix_rho : 0.12s CPU 0.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 403 calls) cegterg : 38.58s CPU 38.98s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.56s WALL ( 195 calls) addusdens : 1.03s CPU 1.03s WALL ( 15 calls) Called by *egterg: h_psi : 27.75s CPU 28.19s WALL ( 600 calls) s_psi : 1.66s CPU 1.64s WALL ( 600 calls) g_psi : 0.03s CPU 0.03s WALL ( 392 calls) cdiaghg : 7.13s CPU 7.18s WALL ( 587 calls) cegterg:over : 1.03s CPU 1.00s WALL ( 392 calls) cegterg:upda : 0.60s CPU 0.58s WALL ( 392 calls) cegterg:last : 0.34s CPU 0.34s WALL ( 195 calls) cdiaghg:chol : 0.36s CPU 0.32s WALL ( 587 calls) cdiaghg:inve : 0.15s CPU 0.19s WALL ( 587 calls) cdiaghg:para : 0.41s CPU 0.43s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 24.08s CPU 24.50s WALL ( 600 calls) h_psi:vnl : 3.62s CPU 3.63s WALL ( 600 calls) add_vuspsi : 1.86s CPU 1.90s WALL ( 600 calls) General routines calbec : 2.49s CPU 2.49s WALL ( 795 calls) fft : 0.44s CPU 0.43s WALL ( 480 calls) ffts : 0.05s CPU 0.05s WALL ( 124 calls) fftw : 27.96s CPU 28.50s WALL ( 149728 calls) interpolate : 0.16s CPU 0.16s WALL ( 124 calls) Parallel routines fft_scatter : 19.37s CPU 19.68s WALL ( 150332 calls) PWSCF : 0m57.81s CPU 1m 0.33s WALL This run was terminated on: 8:20:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=