Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:24 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 23 23 6 1145 1145 174 Max 24 24 7 1156 1156 187 Sum 853 853 241 41453 41453 6487 bravais-lattice index = 14 lattice parameter (alat) = 7.3057 a.u. unit-cell volume = 867.2976 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 7.305681 celldm(2)= 1.000000 celldm(3)= 2.224263 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 2.224263 ) 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 0.449587 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 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. # 3 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 Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1498624), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1498624), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1498624), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1498624), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1498624), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1498624), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1498624), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1498624), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1498624), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1498624), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 41453 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 296, 36) NL pseudopotentials 0.29 Mb ( 148, 128) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1147) G-vector shells 0.00 Mb ( 499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 296, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 128, 2, 36) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 27.99383, renormalised to 28.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 1.9 total cpu time spent up to now is 5.4 secs total energy = -100.46238378 Ry Harris-Foulkes estimate = -100.64338888 Ry estimated scf accuracy < 0.23817079 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-04, avg # of iterations = 5.0 total cpu time spent up to now is 7.8 secs total energy = -100.27754127 Ry Harris-Foulkes estimate = -100.96422982 Ry estimated scf accuracy < 2.44606089 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-04, avg # of iterations = 4.5 total cpu time spent up to now is 10.1 secs total energy = -100.59992840 Ry Harris-Foulkes estimate = -100.61030085 Ry estimated scf accuracy < 0.02312174 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-05, avg # of iterations = 4.5 total cpu time spent up to now is 12.2 secs total energy = -100.60661315 Ry Harris-Foulkes estimate = -100.60887471 Ry estimated scf accuracy < 0.00645211 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 2.1 total cpu time spent up to now is 13.6 secs total energy = -100.60736776 Ry Harris-Foulkes estimate = -100.60752462 Ry estimated scf accuracy < 0.00038077 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.36E-06, avg # of iterations = 8.3 total cpu time spent up to now is 16.4 secs total energy = -100.60766431 Ry Harris-Foulkes estimate = -100.60770145 Ry estimated scf accuracy < 0.00013850 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-07, avg # of iterations = 1.2 total cpu time spent up to now is 17.6 secs total energy = -100.60765324 Ry Harris-Foulkes estimate = -100.60767097 Ry estimated scf accuracy < 0.00004679 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 4.8 total cpu time spent up to now is 19.6 secs total energy = -100.60766704 Ry Harris-Foulkes estimate = -100.60766741 Ry estimated scf accuracy < 0.00000139 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.9 total cpu time spent up to now is 21.3 secs total energy = -100.60766726 Ry Harris-Foulkes estimate = -100.60766741 Ry estimated scf accuracy < 0.00000038 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.6 total cpu time spent up to now is 23.0 secs total energy = -100.60766736 Ry Harris-Foulkes estimate = -100.60766736 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-11, avg # of iterations = 5.2 total cpu time spent up to now is 25.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5161 PWs) bands (ev): -4.0886 -4.0886 -2.3292 -2.3292 -1.9377 -1.9377 4.3687 4.3687 5.0338 5.0338 5.1695 5.1695 6.1337 6.1337 6.4646 6.4646 7.0354 7.0354 7.0841 7.0841 7.3072 7.3072 7.9081 7.9081 8.5116 8.5116 9.1661 9.1661 9.3467 9.3467 9.5663 9.5663 10.3748 10.3748 10.4851 10.4851 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 0.9990 0.9990 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1499 ( 5188 PWs) bands (ev): -4.0057 -4.0057 -2.7788 -2.7788 -1.4924 -1.4924 3.6356 3.6356 5.0480 5.0480 6.0983 6.0983 6.5216 6.5216 6.5695 6.5695 6.8977 6.8977 6.9368 6.9368 7.1921 7.1921 7.8906 7.8906 8.5058 8.5058 8.6334 8.6334 9.4117 9.4117 9.7486 9.7486 10.4016 10.4016 10.4573 10.4573 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 0.8898 0.8898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 5193 PWs) bands (ev): -3.9161 -3.9161 -2.2426 -2.2426 -1.7661 -1.7661 4.0136 4.0136 4.4224 4.4224 4.6388 4.6388 6.2689 6.2689 6.5613 6.5613 6.7156 6.7156 7.0962 7.0962 7.4763 7.4763 7.7798 7.7798 8.2960 8.2960 9.3575 9.3575 9.7924 9.7924 10.0166 10.0166 10.0915 10.0915 10.4767 10.4770 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1499 ( 5181 PWs) bands (ev): -3.8401 -3.8401 -2.6226 -2.6226 -1.4037 -1.4037 3.7403 3.7403 4.0773 4.0773 5.1830 5.1830 6.3345 6.3345 6.5454 6.5454 7.0232 7.0232 7.1231 7.1231 7.5909 7.5909 7.7739 7.7739 8.1547 8.1547 8.8765 8.8765 9.6778 9.6778 10.0605 10.0605 10.1419 10.1419 10.7436 10.7436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 5172 PWs) bands (ev): -3.4344 -3.4344 -2.1019 -2.1019 -1.2514 -1.2514 2.3388 2.3388 3.5174 3.5174 4.6846 4.6846 5.7704 5.7704 6.3823 6.3823 6.8635 6.8635 7.1752 7.1752 7.4828 7.4828 8.0173 8.0173 8.2571 8.2571 9.1156 9.1156 9.8877 9.8877 10.2802 10.2802 10.4481 10.4481 11.1329 11.1329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1499 ( 5172 PWs) bands (ev): -3.3782 -3.3782 -2.2767 -2.2767 -1.1312 -1.1312 2.3078 2.3078 3.7758 3.7758 4.6644 4.6644 5.2774 5.2774 6.3735 6.3735 7.0091 7.0091 7.3337 7.3337 7.6739 7.6739 7.7202 7.7202 8.6760 8.6760 8.9772 8.9772 9.8406 9.8406 9.8796 9.8796 10.6362 10.6362 11.2206 11.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 5194 PWs) bands (ev): -2.7760 -2.7760 -2.2321 -2.2321 -0.3926 -0.3926 0.8126 0.8126 3.1736 3.1736 3.7529 3.7529 6.2055 6.2055 6.5074 6.5074 6.6349 6.6349 7.1437 7.1437 7.7735 7.7735 7.9464 7.9464 8.3121 8.3121 9.2722 9.2722 9.5653 9.5653 10.4261 10.4261 11.1498 11.1498 11.2870 11.2871 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1499 ( 5179 PWs) bands (ev): -2.7479 -2.7479 -2.2467 -2.2467 -0.4561 -0.4561 0.7506 0.7506 3.5016 3.5016 4.0652 4.0652 5.4904 5.4904 6.4005 6.4005 6.4324 6.4324 6.7260 6.7260 8.0032 8.0032 8.3564 8.3564 8.5217 8.5217 9.4366 9.4366 9.8344 9.8344 10.3790 10.3790 11.2025 11.2025 11.2766 11.2767 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 0.5636 0.5636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 5175 PWs) bands (ev): -3.7517 -3.7517 -2.1689 -2.1689 -1.5938 -1.5938 3.6609 3.6609 4.4093 4.4093 4.6901 4.6901 5.4377 5.4377 6.0089 6.0089 6.6243 6.6243 6.9666 6.9666 7.0990 7.0990 8.3701 8.3701 8.7088 8.7088 9.1248 9.1248 9.8859 9.8859 9.9640 9.9640 10.5308 10.5308 11.0383 11.0383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1499 ( 5178 PWs) bands (ev): -3.6823 -3.6823 -2.4824 -2.4824 -1.3074 -1.3074 3.6643 3.6643 3.9159 3.9159 5.1427 5.1427 5.4618 5.4618 6.1314 6.1314 6.5410 6.5410 6.9357 6.9357 7.6891 7.6891 7.8750 7.8750 8.5600 8.5600 9.1272 9.1272 9.4715 9.4715 10.1953 10.1953 10.6391 10.6391 11.0559 11.0560 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 0.0904 0.0904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 5177 PWs) bands (ev): -3.2954 -3.2954 -2.0543 -2.0543 -1.0778 -1.0778 2.4015 2.4015 3.7304 3.7304 4.6044 4.6044 5.4486 5.4486 5.9481 5.9481 5.9846 5.9846 6.7089 6.7089 7.2079 7.2079 8.1378 8.1378 8.3779 8.3779 9.3276 9.3276 9.8072 9.8072 10.5202 10.5202 10.7277 10.7277 11.2482 11.2482 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1499 ( 5174 PWs) bands (ev): -3.2445 -3.2445 -2.1920 -2.1920 -0.9935 -0.9935 2.3752 2.3752 3.9512 3.9512 4.5377 4.5377 5.2398 5.2398 5.7216 5.7216 6.3250 6.3250 6.8529 6.8529 7.3310 7.3310 7.7906 7.7906 8.3407 8.3407 9.0729 9.0729 9.8989 9.8989 10.6501 10.6501 10.9759 10.9759 11.2112 11.2112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 5182 PWs) bands (ev): -2.6805 -2.6805 -2.1815 -2.1815 -0.2208 -0.2208 0.9651 0.9651 3.3426 3.3426 3.7881 3.7881 5.8590 5.8590 6.1753 6.1753 6.5430 6.5430 6.7151 6.7151 7.1774 7.1774 7.7449 7.7449 7.8389 7.8389 8.2010 8.2010 10.6283 10.6283 10.9082 10.9082 11.1516 11.1516 11.3280 11.3281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1499 ( 5174 PWs) bands (ev): -2.6554 -2.6554 -2.1939 -2.1939 -0.2776 -0.2776 0.9074 0.9074 3.6205 3.6205 4.0367 4.0367 5.4477 5.4477 5.9394 5.9394 6.3424 6.3424 6.6683 6.6683 7.2261 7.2261 7.9053 7.9053 7.9327 7.9327 8.5029 8.5029 10.3577 10.3577 10.7826 10.7826 11.1553 11.1553 11.3707 11.3708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 5176 PWs) bands (ev): -2.9182 -2.9182 -1.9831 -1.9831 -0.5621 -0.5621 2.2460 2.2460 4.1206 4.1206 4.3115 4.3115 4.4828 4.4828 4.9144 4.9144 6.1078 6.1078 6.3245 6.3245 7.0158 7.0158 7.8429 7.8429 7.8727 7.8727 7.9944 7.9944 10.4254 10.4254 10.9852 10.9852 11.1384 11.1384 11.7631 11.7631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1499 ( 5170 PWs) bands (ev): -2.8816 -2.8816 -2.0427 -2.0427 -0.5542 -0.5542 2.2456 2.2456 3.8591 3.8591 4.2632 4.2632 4.8009 4.8009 5.3864 5.3864 5.9552 5.9552 6.2498 6.2498 6.8920 6.8920 7.5681 7.5681 7.7111 7.7111 8.1695 8.1695 10.6414 10.6414 10.7272 10.7272 11.3136 11.3136 11.5235 11.5235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 5171 PWs) bands (ev): -2.4357 -2.4357 -2.0736 -2.0736 0.2723 0.2723 1.3375 1.3375 3.6521 3.6521 3.7892 3.7892 5.0597 5.0597 5.3288 5.3288 5.8655 5.8655 6.2846 6.2846 6.5440 6.5440 6.6990 6.6990 7.6033 7.6033 7.6354 7.6354 11.0427 11.0427 11.2286 11.2286 11.5071 11.5072 11.6473 11.6473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1499 ( 5186 PWs) bands (ev): -2.4180 -2.4180 -2.0800 -2.0800 0.2323 0.2323 1.3036 1.3036 3.6858 3.6858 3.8258 3.8258 5.1822 5.1822 5.4085 5.4085 5.8424 5.8424 6.0680 6.0680 6.4471 6.4471 7.0170 7.0170 7.5314 7.5314 7.6728 7.6728 10.6882 10.6882 10.9509 10.9509 11.3988 11.3988 11.6346 11.6347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 5204 PWs) bands (ev): -2.1659 -2.1659 -2.0305 -2.0305 0.9808 0.9808 1.5077 1.5077 3.5947 3.5947 3.7033 3.7033 4.3898 4.3898 4.9530 4.9530 5.3288 5.3288 5.8663 5.8663 6.0559 6.0559 6.3022 6.3022 7.4587 7.4587 7.4831 7.4831 11.5153 11.5153 11.5468 11.5468 11.8097 11.8098 11.8486 11.8486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1499 ( 5181 PWs) bands (ev): -2.1569 -2.1569 -2.0294 -2.0294 0.9608 0.9608 1.5070 1.5070 3.4668 3.4668 3.6918 3.6918 4.3809 4.3809 4.6607 4.6607 5.6081 5.6081 5.8834 5.8834 6.4736 6.4736 6.6004 6.6004 7.3562 7.3562 7.4439 7.4439 11.0618 11.0618 11.1864 11.1864 11.5926 11.5927 11.7551 11.7606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4401 ev ! total energy = -100.60766736 Ry Harris-Foulkes estimate = -100.60766737 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 30.64311685 Ry hartree contribution = 1.65363927 Ry xc contribution = -59.80937668 Ry ewald contribution = -73.09492844 Ry smearing contrib. (-TS) = -0.00011836 Ry convergence has been achieved in 11 iterations Writing output data file ZrGeTe.save init_run : 0.93s CPU 0.99s WALL ( 1 calls) electrons : 22.28s CPU 22.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.79s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.20s CPU 19.57s WALL ( 12 calls) sum_band : 2.63s CPU 2.68s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.41s CPU 0.42s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 500 calls) cegterg : 18.27s CPU 18.54s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.53s WALL ( 240 calls) addusdens : 0.21s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 11.57s CPU 11.88s WALL ( 1195 calls) s_psi : 1.07s CPU 1.14s WALL ( 1195 calls) g_psi : 0.03s CPU 0.03s WALL ( 935 calls) cdiaghg : 4.48s CPU 4.45s WALL ( 1155 calls) cegterg:over : 0.58s CPU 0.53s WALL ( 935 calls) cegterg:upda : 0.49s CPU 0.51s WALL ( 935 calls) cegterg:last : 0.19s CPU 0.21s WALL ( 271 calls) cdiaghg:chol : 0.31s CPU 0.26s WALL ( 1155 calls) cdiaghg:inve : 0.16s CPU 0.12s WALL ( 1155 calls) cdiaghg:para : 0.23s CPU 0.27s WALL ( 2310 calls) Called by h_psi: h_psi:vloc : 10.04s CPU 10.40s WALL ( 1195 calls) h_psi:vnl : 1.49s CPU 1.44s WALL ( 1195 calls) add_vuspsi : 0.74s CPU 0.69s WALL ( 1195 calls) General routines calbec : 0.96s CPU 0.93s WALL ( 1435 calls) fft : 0.06s CPU 0.06s WALL ( 230 calls) fftw : 10.86s CPU 11.36s WALL ( 126324 calls) Parallel routines fft_scatter : 3.98s CPU 4.09s WALL ( 126554 calls) PWSCF : 25.22s CPU 27.99s WALL This run was terminated on: 18:52:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=