Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:52 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 21 6 802 802 124 Max 23 23 7 806 806 130 Sum 769 769 223 28953 28953 4597 bravais-lattice index = 14 lattice parameter (alat) = 7.4682 a.u. unit-cell volume = 607.9043 (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)= 7.468197 celldm(2)= 1.000000 celldm(3)= 1.685223 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 1.685223 ) 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 0.593393 ) 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 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 Zr 4.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1483483), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2966967), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1483483), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2966967), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1483483), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2966967), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1483483), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2966967), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1483483), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2966967), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1483483), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2966967), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1483483), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2966967), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1483483), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2966967), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1483483), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2966967), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1483483), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2966967), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1483483), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1483483), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1483483), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1483483), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1483483), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 28953 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 210, 24) NL pseudopotentials 0.13 Mb ( 105, 84) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 805) G-vector shells 0.00 Mb ( 413) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 210, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 84, 2, 24) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 15.99740, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 18.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 3.4 total cpu time spent up to now is 4.7 secs total energy = -67.04923891 Ry Harris-Foulkes estimate = -67.07985324 Ry estimated scf accuracy < 0.05539733 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 3.4 total cpu time spent up to now is 6.3 secs total energy = -67.03684309 Ry Harris-Foulkes estimate = -67.09299996 Ry estimated scf accuracy < 0.14114209 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 3.2 total cpu time spent up to now is 7.8 secs total energy = -67.06541140 Ry Harris-Foulkes estimate = -67.07171948 Ry estimated scf accuracy < 0.01939816 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 1.7 total cpu time spent up to now is 8.9 secs total energy = -67.06851627 Ry Harris-Foulkes estimate = -67.06854523 Ry estimated scf accuracy < 0.00029006 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 5.1 total cpu time spent up to now is 11.1 secs total energy = -67.06875036 Ry Harris-Foulkes estimate = -67.06879823 Ry estimated scf accuracy < 0.00015457 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-07, avg # of iterations = 1.5 total cpu time spent up to now is 12.2 secs total energy = -67.06876808 Ry Harris-Foulkes estimate = -67.06876877 Ry estimated scf accuracy < 0.00000195 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.2 total cpu time spent up to now is 14.1 secs total energy = -67.06877073 Ry Harris-Foulkes estimate = -67.06877137 Ry estimated scf accuracy < 0.00000294 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.2 total cpu time spent up to now is 15.1 secs total energy = -67.06877073 Ry Harris-Foulkes estimate = -67.06877089 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 3.3 total cpu time spent up to now is 16.5 secs total energy = -67.06877085 Ry Harris-Foulkes estimate = -67.06877085 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 3.3 total cpu time spent up to now is 17.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3671 PWs) bands (ev): -5.7532 -5.7532 -4.3283 -4.3283 1.4468 1.4468 3.7807 3.7807 4.0781 4.0781 6.1101 6.1101 7.0017 7.0017 7.0188 7.0188 7.1509 7.1509 7.3030 7.3030 7.3037 7.3037 10.2583 10.2583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1483 ( 3676 PWs) bands (ev): -5.6374 -5.6374 -4.5386 -4.5386 1.9436 1.9436 3.8070 3.8070 4.0991 4.0991 5.2707 5.2707 6.5836 6.5836 7.0019 7.0019 7.0063 7.0063 7.1940 7.1940 7.8642 7.8642 10.4730 10.4731 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2967 ( 3640 PWs) bands (ev): -5.4645 -5.4645 -4.7993 -4.7993 2.7475 2.7475 3.8498 3.8498 4.1209 4.1209 4.1604 4.1604 6.4298 6.4298 6.9900 6.9900 6.9974 6.9974 7.0877 7.0877 8.0157 8.0157 10.7009 10.7009 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 0.9639 0.9639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3645 PWs) bands (ev): -5.5981 -5.5981 -4.2992 -4.2992 1.6489 1.6489 3.5745 3.5745 4.0441 4.0441 5.2930 5.2930 6.0877 6.0877 6.7057 6.7057 7.0831 7.0831 7.7433 7.7433 7.9153 7.9153 9.9381 9.9382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1483 ( 3649 PWs) bands (ev): -5.4837 -5.4837 -4.4945 -4.4945 2.0966 2.0966 3.5259 3.5259 4.0783 4.0783 5.1602 5.1602 5.7910 5.7910 6.0689 6.0689 7.1650 7.1650 7.7724 7.7724 8.2776 8.2776 9.8053 9.8053 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 0.1443-0.2967 ( 3634 PWs) bands (ev): -5.3138 -5.3138 -4.7375 -4.7375 2.8687 2.8687 3.2138 3.2138 4.0451 4.0451 4.8122 4.8122 5.3972 5.3972 6.0526 6.0526 7.1631 7.1631 7.7860 7.7860 8.6292 8.6292 9.9159 9.9159 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 0.2887-0.0000 ( 3655 PWs) bands (ev): -5.1771 -5.1771 -4.2315 -4.2315 2.1917 2.1917 3.0766 3.0766 3.7073 3.7073 4.1360 4.1360 5.3656 5.3656 5.9263 5.9263 6.8476 6.8476 8.1723 8.1723 8.3072 8.3072 10.3472 10.3472 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 0.2887 0.1483 ( 3621 PWs) bands (ev): -5.0605 -5.0605 -4.3992 -4.3992 2.4282 2.4282 3.0760 3.0760 3.8625 3.8625 4.1777 4.1777 5.1585 5.1585 5.4995 5.4995 6.9050 6.9050 8.1992 8.1992 8.2913 8.2913 10.3435 10.3435 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 0.2887-0.2967 ( 3634 PWs) bands (ev): -4.9187 -4.9187 -4.5719 -4.5719 2.4944 2.4944 3.0384 3.0384 3.9174 3.9174 4.1537 4.1537 5.1620 5.1620 5.6042 5.6042 6.8329 6.8329 8.3246 8.3246 8.8020 8.8020 9.7450 9.7450 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 0.4330-0.0000 ( 3604 PWs) bands (ev): -4.6478 -4.6478 -4.1817 -4.1817 2.0340 2.0340 2.9256 2.9256 3.2040 3.2040 4.1082 4.1082 4.6877 4.6877 5.2797 5.2797 6.6650 6.6650 8.3094 8.3094 8.6934 8.6934 10.3835 10.3835 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 0.4330 0.1483 ( 3627 PWs) bands (ev): -4.5197 -4.5197 -4.3279 -4.3279 2.0341 2.0341 2.6972 2.6972 3.7815 3.7815 4.0792 4.0792 4.3983 4.3983 5.2980 5.2980 6.6705 6.6705 8.3480 8.3480 8.5341 8.5341 10.7057 10.7058 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 0.4330-0.2967 ( 3626 PWs) bands (ev): -4.5407 -4.5407 -4.2928 -4.2928 1.8806 1.8806 2.4245 2.4245 3.7967 3.7967 4.1205 4.1205 5.0293 5.0293 5.6024 5.6024 6.4579 6.4579 8.3884 8.3884 8.7360 8.7360 10.2758 10.2758 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 0.7720 0.7720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3602 PWs) bands (ev): -4.3277 -4.3277 -4.2202 -4.2202 1.5257 1.5257 2.9966 2.9966 3.6490 3.6490 4.0207 4.0207 4.1039 4.1039 5.2201 5.2201 6.5990 6.5990 8.3622 8.3622 8.7386 8.7386 10.1673 10.1673 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 = 0.0000-0.5774 0.1483 ( 3614 PWs) bands (ev): -4.3987 -4.3987 -4.1341 -4.1341 1.4812 1.4812 2.5999 2.5999 3.6582 3.6582 4.0316 4.0316 4.6575 4.6575 5.4349 5.4349 6.5128 6.5128 8.3603 8.3603 8.7330 8.7330 10.3125 10.3125 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 0.0563 0.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2967 ( 3612 PWs) bands (ev): -4.4388 -4.4388 -4.0787 -4.0787 1.4350 1.4350 2.3575 2.3575 3.6607 3.6607 4.0080 4.0080 5.1539 5.1539 5.7580 5.7580 6.2656 6.2656 8.3576 8.3576 8.7261 8.7261 10.3404 10.3404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3659 PWs) bands (ev): -5.3091 -5.3091 -4.2502 -4.2502 2.0288 2.0288 3.2463 3.2463 3.9684 3.9684 4.3426 4.3426 5.1898 5.1898 6.2465 6.2465 7.1171 7.1171 8.0495 8.0495 8.2827 8.2827 9.8534 9.8534 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 = 0.1250 0.2165 0.1483 ( 3636 PWs) bands (ev): -5.2050 -5.2050 -4.4075 -4.4075 2.2888 2.2888 3.2648 3.2648 3.8911 3.8911 4.3875 4.3875 5.1575 5.1575 5.8471 5.8471 7.2645 7.2645 7.8970 7.8970 8.6416 8.6416 9.9069 9.9069 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 = 0.1250 0.2165-0.2967 ( 3640 PWs) bands (ev): -5.0376 -5.0376 -4.6261 -4.6261 2.6632 2.6632 3.1077 3.1077 3.9344 3.9344 4.4919 4.4919 5.0530 5.0530 5.4356 5.4356 7.3526 7.3526 7.9061 7.9061 9.0069 9.0069 9.6861 9.6861 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 = 0.1250 0.3608-0.0000 ( 3633 PWs) bands (ev): -4.8265 -4.8265 -4.1865 -4.1865 2.5351 2.5351 2.8337 2.8337 3.1329 3.1329 4.0217 4.0217 4.5798 4.5798 5.3890 5.3890 7.1510 7.1510 8.2734 8.2734 8.6285 8.6285 9.7512 9.7512 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 = 0.1250 0.3608 0.1483 ( 3623 PWs) bands (ev): -4.7219 -4.7219 -4.3160 -4.3160 2.4267 2.4267 2.7804 2.7804 3.5467 3.5467 4.0970 4.0970 4.5331 4.5331 5.1200 5.1200 7.3231 7.3231 7.9424 7.9424 8.6583 8.6583 9.9139 9.9139 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 = 0.1250 0.3608-0.2967 ( 3626 PWs) bands (ev): -4.6113 -4.6113 -4.4346 -4.4346 2.2737 2.2737 2.6147 2.6147 3.8676 3.8676 4.1428 4.1428 4.6436 4.6436 5.2680 5.2680 7.1732 7.1732 8.0455 8.0455 8.7474 8.7474 9.8055 9.8055 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 = 0.1250 0.5052-0.0000 ( 3610 PWs) bands (ev): -4.3774 -4.3774 -4.1749 -4.1749 1.7967 1.7967 2.8818 2.8818 3.5168 3.5168 3.9040 3.9040 4.2654 4.2654 4.6585 4.6585 7.2419 7.2419 8.3578 8.3578 8.6720 8.6720 10.0407 10.0407 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 = 0.1250 0.5052 0.1483 ( 3629 PWs) bands (ev): -4.3054 -4.3054 -4.2470 -4.2470 1.7887 1.7887 2.6270 2.6270 3.6834 3.6834 4.0247 4.0247 4.2860 4.2860 4.7659 4.7659 7.2025 7.2025 8.2460 8.2460 8.6049 8.6049 10.0373 10.0373 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 = 0.1250 0.5052-0.2967 ( 3634 PWs) bands (ev): -4.3953 -4.3953 -4.1413 -4.1413 1.7072 1.7072 2.3781 2.3781 3.6465 3.6465 4.0295 4.0295 4.6145 4.6145 5.2187 5.2187 6.8910 6.8910 8.3293 8.3293 8.5976 8.5976 9.9269 9.9269 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 = 0.2500 0.4330-0.0000 ( 3610 PWs) bands (ev): -4.4110 -4.4110 -4.1456 -4.1456 2.2880 2.2880 2.6883 2.6883 3.2961 3.2961 3.6427 3.6427 4.0250 4.0250 4.8456 4.8456 7.5947 7.5947 8.4751 8.4751 8.5831 8.5831 9.5337 9.5337 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 = 0.2500 0.4330 0.1483 ( 3639 PWs) bands (ev): -4.3727 -4.3727 -4.1833 -4.1833 2.2210 2.2210 2.4654 2.4654 3.4250 3.4250 3.8916 3.8916 4.0914 4.0914 4.8438 4.8438 7.5517 7.5517 8.1876 8.1876 8.5459 8.5459 9.6749 9.6749 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 = 0.2500 0.4330-0.2967 ( 3618 PWs) bands (ev): -4.2955 -4.2955 -4.2599 -4.2599 2.1487 2.1487 2.3345 2.3345 3.5521 3.5521 3.8574 3.8574 4.3966 4.3966 4.8153 4.8153 7.5755 7.5755 7.8368 7.8368 8.5436 8.5436 9.8513 9.8513 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 = 0.2500 0.5774-0.0000 ( 3626 PWs) bands (ev): -4.1784 -4.1784 -4.1640 -4.1640 2.0553 2.0553 2.6545 2.6545 3.0855 3.0855 3.8914 3.8914 4.0100 4.0100 4.4671 4.4671 7.6886 7.6886 8.5076 8.5076 8.6363 8.6363 9.7379 9.7379 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 = 0.2500 0.5774 0.1483 ( 3625 PWs) bands (ev): -4.2116 -4.2116 -4.1274 -4.1274 2.0587 2.0587 2.5306 2.5306 3.0484 3.0484 3.9150 3.9150 4.1935 4.1935 4.5174 4.5174 7.5998 7.5998 8.2854 8.2854 8.4895 8.4895 9.8963 9.8963 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 = 0.2500 0.5774-0.2967 ( 3624 PWs) bands (ev): -4.2270 -4.2270 -4.1086 -4.1086 2.0510 2.0510 2.4248 2.4248 3.1227 3.1227 3.7126 3.7126 4.3743 4.3743 4.7066 4.7066 7.4665 7.4665 8.1852 8.1852 8.2984 8.2984 10.1561 10.1561 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 0.1443-0.1483 ( 3649 PWs) bands (ev): -5.4875 -5.4875 -4.4876 -4.4876 2.0726 2.0726 3.5587 3.5587 4.0253 4.0253 5.0844 5.0844 5.8022 5.8022 6.2229 6.2229 7.1441 7.1441 7.8228 7.8228 8.4226 8.4226 9.9869 9.9869 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 0.2887-0.1483 ( 3621 PWs) bands (ev): -5.0965 -5.0965 -4.3441 -4.3441 2.2239 2.2239 3.2311 3.2311 3.5618 3.5618 4.0841 4.0841 5.4727 5.4727 6.0877 6.0877 6.6932 6.6932 8.2994 8.2994 8.8807 8.8807 9.7207 9.7207 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 0.4330-0.1483 ( 3627 PWs) bands (ev): -4.6545 -4.6545 -4.1607 -4.1607 1.8517 1.8517 2.5378 2.5378 3.5495 3.5495 4.0344 4.0344 5.1815 5.1815 5.6757 5.6757 6.4515 6.4515 8.3383 8.3383 8.9235 8.9235 10.0865 10.0865 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 0.8442 0.8442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1483 ( 3623 PWs) bands (ev): -4.7726 -4.7726 -4.2484 -4.2484 2.2574 2.2574 2.7403 2.7403 3.5029 3.5029 4.0062 4.0062 4.7130 4.7130 5.6212 5.6212 6.9878 6.9878 8.2735 8.2735 8.8710 8.8710 9.5278 9.5278 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 =-0.1250 0.5052-0.1483 ( 3629 PWs) bands (ev): -4.4282 -4.4282 -4.1083 -4.1083 1.7124 1.7124 2.5289 2.5289 3.5974 3.5974 3.9807 3.9807 4.4868 4.4868 5.0934 5.0934 6.9920 6.9920 8.4196 8.4196 8.6863 8.6863 9.8926 9.8926 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 6.4745 ev ! total energy = -67.06877085 Ry Harris-Foulkes estimate = -67.06877086 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.86941826 Ry hartree contribution = 3.36859455 Ry xc contribution = -39.80382149 Ry ewald contribution = -40.50290528 Ry smearing contrib. (-TS) = -0.00005689 Ry convergence has been achieved in 10 iterations Writing output data file ZrTe2.save init_run : 0.73s CPU 0.78s WALL ( 1 calls) electrons : 15.56s CPU 15.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.50s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.85s CPU 13.21s WALL ( 11 calls) sum_band : 2.39s CPU 2.41s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.30s CPU 0.31s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 805 calls) cegterg : 11.88s CPU 12.20s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.76s WALL ( 385 calls) addusdens : 0.12s CPU 0.13s WALL ( 11 calls) Called by *egterg: h_psi : 8.00s CPU 8.19s WALL ( 1577 calls) s_psi : 0.30s CPU 0.31s WALL ( 1577 calls) g_psi : 0.01s CPU 0.02s WALL ( 1157 calls) cdiaghg : 3.22s CPU 3.29s WALL ( 1507 calls) cegterg:over : 0.30s CPU 0.28s WALL ( 1157 calls) cegterg:upda : 0.21s CPU 0.22s WALL ( 1157 calls) cegterg:last : 0.07s CPU 0.10s WALL ( 399 calls) cdiaghg:chol : 0.15s CPU 0.19s WALL ( 1507 calls) cdiaghg:inve : 0.05s CPU 0.05s WALL ( 1507 calls) cdiaghg:para : 0.23s CPU 0.24s WALL ( 3014 calls) Called by h_psi: h_psi:vloc : 7.27s CPU 7.40s WALL ( 1577 calls) h_psi:vnl : 0.72s CPU 0.78s WALL ( 1577 calls) add_vuspsi : 0.39s CPU 0.42s WALL ( 1577 calls) General routines calbec : 0.44s CPU 0.46s WALL ( 1962 calls) fft : 0.01s CPU 0.03s WALL ( 211 calls) fftw : 8.14s CPU 8.29s WALL ( 121860 calls) Parallel routines fft_scatter : 3.21s CPU 3.27s WALL ( 122071 calls) PWSCF : 18.00s CPU 19.20s WALL This run was terminated on: 21:17:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=