Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:13:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 18 5 598 598 93 Max 19 19 6 605 605 98 Sum 649 649 199 21541 21541 3441 bravais-lattice index = 14 lattice parameter (alat) = 6.8597 a.u. unit-cell volume = 450.5015 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 6.859705 celldm(2)= 1.000000 celldm(3)= 1.611570 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.611570 ) 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 0.620513 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 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 ) ( 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1551282), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3102564), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1551282), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3102564), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1551282), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3102564), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1551282), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3102564), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1551282), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3102564), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1551282), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3102564), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1551282), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3102564), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1551282), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3102564), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1551282), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1551282), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1551282), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1551282), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 21541 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 156, 24) NL pseudopotentials 0.05 Mb ( 78, 44) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 605) G-vector shells 0.00 Mb ( 292) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 156, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.03 Mb ( 44, 2, 24) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 15.99769, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.23E-04, avg # of iterations = 1.8 total cpu time spent up to now is 2.2 secs total energy = -51.62504383 Ry Harris-Foulkes estimate = -51.67602484 Ry estimated scf accuracy < 0.08753053 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 2.9 secs total energy = -51.64294159 Ry Harris-Foulkes estimate = -51.65787668 Ry estimated scf accuracy < 0.02531204 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.4 total cpu time spent up to now is 3.6 secs total energy = -51.64770996 Ry Harris-Foulkes estimate = -51.65238997 Ry estimated scf accuracy < 0.01132791 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-05, avg # of iterations = 1.9 total cpu time spent up to now is 4.2 secs total energy = -51.65024487 Ry Harris-Foulkes estimate = -51.65045035 Ry estimated scf accuracy < 0.00095178 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-06, avg # of iterations = 3.8 total cpu time spent up to now is 5.0 secs total energy = -51.65037019 Ry Harris-Foulkes estimate = -51.65038191 Ry estimated scf accuracy < 0.00003295 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 3.2 total cpu time spent up to now is 5.8 secs total energy = -51.65038301 Ry Harris-Foulkes estimate = -51.65038330 Ry estimated scf accuracy < 0.00000068 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 2.9 total cpu time spent up to now is 6.6 secs total energy = -51.65038332 Ry Harris-Foulkes estimate = -51.65038337 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-10, avg # of iterations = 2.4 total cpu time spent up to now is 7.3 secs total energy = -51.65038335 Ry Harris-Foulkes estimate = -51.65038335 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 1.7 total cpu time spent up to now is 7.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2719 PWs) bands (ev): -6.8177 -6.8177 -5.0851 -5.0851 1.7491 1.7491 3.9226 3.9226 4.0581 4.0581 7.1819 7.1819 7.6859 7.6859 7.7404 7.7404 8.2377 8.2377 8.2543 8.2543 8.9993 8.9993 12.1964 12.1965 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 0.0001 0.0001 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 0.1551 ( 2713 PWs) bands (ev): -6.6747 -6.6747 -5.3379 -5.3379 2.3131 2.3131 3.9513 3.9513 4.0845 4.0845 6.2227 6.2227 7.2479 7.2479 7.5588 7.5588 8.2181 8.2181 8.2320 8.2320 9.4951 9.4951 12.4940 12.4942 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 0.3768 0.3768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3103 ( 2652 PWs) bands (ev): -6.4613 -6.4613 -5.6534 -5.6534 3.2175 3.2175 3.9862 3.9862 4.1119 4.1119 4.9255 4.9255 7.1105 7.1105 7.4404 7.4404 8.1945 8.1945 8.2071 8.2071 9.6585 9.6585 12.8233 12.8234 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2697 PWs) bands (ev): -6.5930 -6.5930 -5.1113 -5.1113 2.0663 2.0663 3.7014 3.7014 4.1415 4.1415 5.7677 5.7677 6.6199 6.6199 7.4604 7.4604 8.4006 8.4006 9.1367 9.1367 9.4079 9.4079 11.7275 11.7276 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1551 ( 2696 PWs) bands (ev): -6.4518 -6.4518 -5.3372 -5.3372 2.5249 2.5249 3.6560 3.6560 4.2001 4.2001 5.7449 5.7449 6.4184 6.4184 6.6458 6.6458 8.3753 8.3753 9.1241 9.1241 9.8325 9.8325 11.5836 11.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3103 ( 2692 PWs) bands (ev): -6.2454 -6.2454 -5.6170 -5.6170 3.2030 3.2030 3.4579 3.4579 4.1757 4.1757 5.6029 5.6029 5.9010 5.9010 6.5200 6.5200 8.3647 8.3647 9.1313 9.1313 10.3284 10.3284 11.6540 11.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2693 PWs) bands (ev): -6.0289 -6.0289 -5.1693 -5.1693 2.8154 2.8154 3.3270 3.3270 3.8781 3.8781 4.3564 4.3564 5.8916 5.8916 6.3512 6.3512 8.0766 8.0766 9.7657 9.7657 10.1010 10.1010 12.5491 12.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1551 ( 2680 PWs) bands (ev): -5.8742 -5.8742 -5.3651 -5.3651 2.8252 2.8252 3.4105 3.4105 4.2122 4.2122 4.3977 4.3977 5.7429 5.7429 5.9371 5.9371 8.0686 8.0686 9.8276 9.8276 9.9775 9.9775 12.6936 12.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3103 ( 2678 PWs) bands (ev): -5.7653 -5.7653 -5.4781 -5.4781 2.5655 2.5655 3.3003 3.3003 4.2599 4.2599 4.5805 4.5805 5.9749 5.9749 6.2763 6.2763 7.9440 7.9440 9.9275 9.9275 10.4262 10.4262 11.9340 11.9343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2688 PWs) bands (ev): -5.5235 -5.5235 -5.1755 -5.1755 2.0772 2.0772 3.6720 3.6720 4.0307 4.0307 4.3489 4.3489 5.0099 5.0099 5.8080 5.8080 7.8485 7.8485 10.0514 10.0514 10.5687 10.5687 12.7420 12.7421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1551 ( 2696 PWs) bands (ev): -5.4827 -5.4827 -5.2170 -5.2170 2.0520 2.0520 3.3685 3.3685 4.2248 4.2248 4.4173 4.4173 5.1358 5.1358 5.9475 5.9475 7.8120 7.8120 10.0856 10.0856 10.4482 10.4482 12.9140 12.9141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3103 ( 2696 PWs) bands (ev): -5.5975 -5.5975 -5.0699 -5.0699 1.9004 1.9004 2.9422 2.9422 4.1168 4.1168 4.4959 4.4959 6.0415 6.0415 6.3661 6.3661 7.5497 7.5497 10.0857 10.0857 10.5077 10.5077 12.4143 12.4144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5422 0.5422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2696 PWs) bands (ev): -6.1945 -6.1945 -5.1543 -5.1543 2.6467 2.6467 3.4580 3.4580 4.0694 4.0694 4.6518 4.6518 5.5077 5.5077 6.8502 6.8502 8.5287 8.5287 9.4924 9.4924 10.0585 10.0585 11.6191 11.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1551 ( 2684 PWs) bands (ev): -6.0771 -6.0771 -5.3107 -5.3107 2.6695 2.6695 3.6378 3.6378 3.9879 3.9879 4.7528 4.7528 5.5148 5.5148 6.6197 6.6197 8.6528 8.6528 9.2492 9.2492 10.3879 10.3879 11.7747 11.7747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3103 ( 2680 PWs) bands (ev): -5.8737 -5.8737 -5.5522 -5.5522 2.7377 2.7377 3.5206 3.5206 4.1911 4.1911 5.0018 5.0018 5.4050 5.4050 6.3014 6.3014 8.7879 8.7879 9.1518 9.1518 10.7092 10.7092 11.5913 11.5913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2696 PWs) bands (ev): -5.6239 -5.6239 -5.1983 -5.1983 2.7485 2.7485 3.3342 3.3342 3.7345 3.7345 4.3115 4.3115 4.9449 4.9449 5.8136 5.8136 8.5843 8.5843 9.8923 9.8923 10.4699 10.4699 11.7518 11.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1551 ( 2689 PWs) bands (ev): -5.4875 -5.4875 -5.3459 -5.3459 2.6211 2.6211 3.1574 3.1574 4.1330 4.1330 4.5409 4.5409 4.9037 4.9037 5.6207 5.6207 8.7332 8.7332 9.5208 9.5208 10.4194 10.4194 11.9927 11.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3103 ( 2680 PWs) bands (ev): -5.5245 -5.5245 -5.2956 -5.2956 2.4256 2.4256 2.8480 2.8480 4.2501 4.2501 4.7576 4.7576 5.1288 5.1288 6.0201 6.0201 8.4566 8.4566 9.6348 9.6348 10.4037 10.4037 11.9290 11.9290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2692 PWs) bands (ev): -5.3772 -5.3772 -5.1658 -5.1658 2.1179 2.1179 3.4135 3.4135 4.1865 4.1865 4.4526 4.4526 4.7338 4.7338 5.1823 5.1823 8.6230 8.6230 10.0951 10.0951 10.3920 10.3920 12.3331 12.3334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1551 ( 2682 PWs) bands (ev): -5.4416 -5.4416 -5.0893 -5.0893 2.0724 2.0724 3.1099 3.1099 4.1644 4.1644 4.4447 4.4447 5.0299 5.0299 5.5625 5.5625 8.4220 8.4220 10.0822 10.0822 10.3579 10.3579 12.1100 12.1100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3103 ( 2682 PWs) bands (ev): -5.4855 -5.4855 -5.0331 -5.0331 2.0130 2.0130 2.9356 2.9356 4.1480 4.1480 4.3770 4.3770 5.2819 5.2819 5.9863 5.9863 8.1570 8.1570 10.0975 10.0975 10.2930 10.2930 12.0225 12.0226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2692 PWs) bands (ev): -5.2620 -5.2620 -5.2122 -5.2122 2.6732 2.6732 3.0945 3.0945 3.5270 3.5270 4.3966 4.3966 4.5722 4.5722 5.4505 5.4505 9.0566 9.0566 10.1939 10.1939 10.3055 10.3055 11.7220 11.7221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1551 ( 2690 PWs) bands (ev): -5.2897 -5.2897 -5.1829 -5.1829 2.6459 2.6459 2.9001 2.9001 3.6349 3.6349 4.5386 4.5386 4.8009 4.8009 5.3063 5.3063 9.0318 9.0318 9.7899 9.7899 10.2457 10.2457 11.9899 11.9899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3103 ( 2688 PWs) bands (ev): -5.3069 -5.3069 -5.1642 -5.1642 2.6169 2.6169 2.7458 2.7458 3.8788 3.8788 4.3786 4.3786 5.0638 5.0638 5.2783 5.2783 9.0080 9.0080 9.4726 9.4726 10.1512 10.1512 12.3024 12.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1551 ( 2696 PWs) bands (ev): -6.4618 -6.4618 -5.3200 -5.3200 2.4551 2.4551 3.7373 3.7373 4.1210 4.1210 5.5326 5.5326 6.5985 6.5985 6.8512 6.8512 8.3669 8.3669 9.1540 9.1540 10.0621 10.0621 11.7511 11.7512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1551 ( 2680 PWs) bands (ev): -5.9756 -5.9756 -5.2266 -5.2266 2.4631 2.4631 3.4359 3.4359 4.0382 4.0382 4.2632 4.2632 6.0983 6.0983 6.8725 6.8725 7.8550 7.8550 9.8561 9.8561 10.6880 10.6880 11.6824 11.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1551 ( 2696 PWs) bands (ev): -5.6201 -5.6201 -5.0466 -5.0466 1.9351 1.9351 3.0155 3.0155 4.1793 4.1793 4.3946 4.3946 5.8786 5.8786 6.1691 6.1691 7.6835 7.6835 10.0463 10.0463 10.6152 10.6152 12.7116 12.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1551 ( 2689 PWs) bands (ev): -5.6360 -5.6360 -5.1728 -5.1728 2.5090 2.5090 2.9010 2.9010 4.1731 4.1731 4.3869 4.3869 5.1740 5.1740 6.1976 6.1976 8.3426 8.3426 9.9696 9.9696 10.4977 10.4977 11.6410 11.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5520 ev ! total energy = -51.65038335 Ry Harris-Foulkes estimate = -51.65038335 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.30835433 Ry hartree contribution = 4.55878801 Ry xc contribution = -19.67162339 Ry ewald contribution = -44.84584593 Ry smearing contrib. (-TS) = -0.00005638 Ry convergence has been achieved in 9 iterations Writing output data file ZrSe2.save init_run : 0.33s CPU 0.37s WALL ( 1 calls) electrons : 6.65s CPU 6.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.27s CPU 0.30s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.82s CPU 6.04s WALL ( 10 calls) sum_band : 0.78s CPU 0.80s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.01s WALL ( 10 calls) newd : 0.02s CPU 0.02s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 588 calls) cegterg : 5.62s CPU 5.83s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.04s WALL ( 280 calls) addusdens : 0.00s CPU 0.01s WALL ( 10 calls) Called by *egterg: h_psi : 3.51s CPU 3.68s WALL ( 998 calls) s_psi : 0.06s CPU 0.06s WALL ( 998 calls) g_psi : 0.00s CPU 0.01s WALL ( 690 calls) cdiaghg : 1.83s CPU 1.88s WALL ( 942 calls) cegterg:over : 0.12s CPU 0.15s WALL ( 690 calls) cegterg:upda : 0.13s CPU 0.11s WALL ( 690 calls) cegterg:last : 0.06s CPU 0.06s WALL ( 280 calls) cdiaghg:chol : 0.12s CPU 0.11s WALL ( 942 calls) cdiaghg:inve : 0.04s CPU 0.02s WALL ( 942 calls) cdiaghg:para : 0.09s CPU 0.14s WALL ( 1884 calls) Called by h_psi: h_psi:vloc : 3.29s CPU 3.46s WALL ( 998 calls) h_psi:vnl : 0.21s CPU 0.21s WALL ( 998 calls) add_vuspsi : 0.08s CPU 0.08s WALL ( 998 calls) General routines calbec : 0.16s CPU 0.17s WALL ( 1278 calls) fft : 0.02s CPU 0.02s WALL ( 192 calls) fftw : 3.74s CPU 3.88s WALL ( 82988 calls) Parallel routines fft_scatter : 1.88s CPU 1.99s WALL ( 83180 calls) PWSCF : 7.95s CPU 9.67s WALL This run was terminated on: 21:13:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=