Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:20 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 27 23 6 1509 1135 172 Max 28 24 7 1524 1151 183 Sum 1005 845 241 54677 41149 6431 bravais-lattice index = 14 lattice parameter (alat) = 7.2662 a.u. unit-cell volume = 861.4376 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 7.266185 celldm(2)= 1.000000 celldm(3)= 2.245455 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 2.245455 ) 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 0.445344 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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) Sb 5.00 121.76000 Sb( 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 0.1484480), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1484480), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1484480), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1484480), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1484480), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1484480), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1484480), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1484480), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1484480), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1484480), 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: 54677 G-vectors FFT dimensions: ( 36, 36, 81) Smooth grid: 41149 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 302, 34) NL pseudopotentials 0.29 Mb ( 151, 128) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 302, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.13 Mb ( 128, 2, 34) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 25.99310, renormalised to 26.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 2.4 total cpu time spent up to now is 5.6 secs total energy = -83.22589579 Ry Harris-Foulkes estimate = -83.28594340 Ry estimated scf accuracy < 0.09670404 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 4.7 total cpu time spent up to now is 7.9 secs total energy = -83.16018265 Ry Harris-Foulkes estimate = -83.36399519 Ry estimated scf accuracy < 0.68878022 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 4.2 total cpu time spent up to now is 9.9 secs total energy = -83.25989867 Ry Harris-Foulkes estimate = -83.27494979 Ry estimated scf accuracy < 0.04211595 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.6 total cpu time spent up to now is 11.3 secs total energy = -83.26876512 Ry Harris-Foulkes estimate = -83.26978226 Ry estimated scf accuracy < 0.00289646 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 6.6 total cpu time spent up to now is 13.7 secs total energy = -83.26968960 Ry Harris-Foulkes estimate = -83.26989999 Ry estimated scf accuracy < 0.00093225 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 1.9 total cpu time spent up to now is 14.9 secs total energy = -83.26940342 Ry Harris-Foulkes estimate = -83.26972735 Ry estimated scf accuracy < 0.00046143 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 5.4 total cpu time spent up to now is 17.2 secs total energy = -83.26955054 Ry Harris-Foulkes estimate = -83.26979069 Ry estimated scf accuracy < 0.00052614 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 2.4 total cpu time spent up to now is 18.6 secs total energy = -83.26964464 Ry Harris-Foulkes estimate = -83.26964262 Ry estimated scf accuracy < 0.00000239 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-09, avg # of iterations = 5.8 total cpu time spent up to now is 21.0 secs total energy = -83.26965231 Ry Harris-Foulkes estimate = -83.26965418 Ry estimated scf accuracy < 0.00000342 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-09, avg # of iterations = 3.9 total cpu time spent up to now is 22.8 secs total energy = -83.26965338 Ry Harris-Foulkes estimate = -83.26965357 Ry estimated scf accuracy < 0.00000051 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 2.3 total cpu time spent up to now is 24.1 secs total energy = -83.26965341 Ry Harris-Foulkes estimate = -83.26965344 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-10, avg # of iterations = 4.2 total cpu time spent up to now is 26.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5161 PWs) bands (ev): -3.3509 -3.3509 -2.2656 -2.2656 -0.2823 -0.2823 4.6901 4.6901 4.8887 4.8887 5.3162 5.3162 6.1878 6.1878 6.2281 6.2281 7.0719 7.0719 7.2235 7.2235 7.3987 7.3987 8.8975 8.8975 8.9026 8.9026 9.1182 9.1182 9.2933 9.2933 9.8433 9.8433 10.4075 10.4082 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 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 0.1484 ( 5153 PWs) bands (ev): -3.1546 -3.1546 -2.6418 -2.6418 0.0567 0.0567 3.9022 3.9022 4.7007 4.7007 6.2603 6.2603 6.3316 6.3316 6.5785 6.5785 6.8778 6.8778 7.1101 7.1101 7.1745 7.1745 8.7430 8.7430 9.1564 9.1564 9.4519 9.4519 9.4680 9.4680 9.7324 9.7324 10.4323 10.4342 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 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 0.1429-0.0000 ( 5147 PWs) bands (ev): -3.1391 -3.1391 -2.0954 -2.0954 -0.1584 -0.1584 3.5619 3.5619 4.6937 4.6937 5.1026 5.1026 6.4110 6.4110 6.4941 6.4941 7.0607 7.0607 7.1620 7.1620 7.3573 7.3573 8.6622 8.6622 8.9486 8.9486 9.4203 9.4203 9.5021 9.5021 9.8985 9.8986 10.1471 10.1471 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 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 0.1429 0.1484 ( 5141 PWs) bands (ev): -2.9480 -2.9480 -2.4533 -2.4533 0.1339 0.1339 3.5446 3.5446 4.0776 4.0776 5.5594 5.5594 6.4896 6.4896 6.6959 6.6959 6.9294 6.9294 7.0508 7.0508 7.5019 7.5019 8.6919 8.6919 8.9743 8.9743 9.1156 9.1156 9.8464 9.8464 9.9987 9.9987 10.0486 10.0486 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 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 0.2857-0.0000 ( 5138 PWs) bands (ev): -2.5167 -2.5167 -1.5936 -1.5936 0.0109 0.0109 1.8095 1.8095 3.6779 3.6779 5.4413 5.4413 6.3581 6.3581 6.8048 6.8048 7.0049 7.0049 7.1731 7.1731 7.6849 7.6849 8.0604 8.0604 8.2334 8.2334 9.5477 9.5477 9.6323 9.6323 10.3594 10.3594 10.5732 10.5732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1484 ( 5138 PWs) bands (ev): -2.3415 -2.3415 -1.9013 -1.9013 0.1658 0.1658 1.7978 1.7978 4.0122 4.0122 5.0064 5.0064 6.0495 6.0495 6.9910 6.9910 7.0695 7.0695 7.2911 7.2911 7.4368 7.4368 8.2328 8.2328 8.4766 8.4766 9.2419 9.2419 9.6982 9.6982 10.4651 10.4651 10.8863 10.8863 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 5140 PWs) bands (ev): -1.5363 -1.5363 -0.7928 -0.7928 -0.4388 -0.4388 0.2890 0.2890 3.5669 3.5669 4.5052 4.5052 6.7844 6.7844 7.1530 7.1530 7.2828 7.2828 7.4404 7.4404 7.6640 7.6640 7.6836 7.6836 7.9340 7.9340 8.9605 8.9605 9.8849 9.8849 10.7482 10.7482 11.1322 11.1322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1484 ( 5137 PWs) bands (ev): -1.3937 -1.3937 -1.0252 -1.0252 -0.3569 -0.3569 0.2048 0.2048 3.9715 3.9715 4.8399 4.8399 5.7646 5.7646 6.7077 6.7077 7.1440 7.1440 7.3123 7.3123 7.6601 7.6601 8.0547 8.0547 8.3271 8.3271 9.2037 9.2037 10.1371 10.1371 10.9161 10.9161 11.0656 11.0656 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 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 5129 PWs) bands (ev): -2.9310 -2.9310 -1.9268 -1.9268 -0.0536 -0.0536 3.1840 3.1840 4.6411 4.6411 5.2328 5.2328 5.5384 5.5384 5.7616 5.7616 7.0737 7.0737 7.3124 7.3124 7.9559 7.9559 8.5633 8.5633 8.6522 8.6522 9.1644 9.1644 9.6577 9.6577 10.1507 10.1507 10.2444 10.2444 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 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 = 0.1429 0.1429 0.1484 ( 5150 PWs) bands (ev): -2.7449 -2.7449 -2.2680 -2.2680 0.1988 0.1988 3.1840 3.1840 4.1767 4.1767 5.4566 5.4566 5.7049 5.7049 5.9459 5.9459 7.0043 7.0043 7.2530 7.2530 7.7929 7.7929 8.2879 8.2879 8.9186 8.9186 9.3734 9.3734 9.5070 9.5070 10.3048 10.3048 10.4026 10.4026 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 5131 PWs) bands (ev): -2.3211 -2.3211 -1.4304 -1.4304 0.0756 0.0756 1.8706 1.8706 3.9179 3.9179 5.3849 5.3849 5.5549 5.5549 5.8467 5.8467 6.5495 6.5495 7.3332 7.3332 7.4643 7.4643 8.0732 8.0732 8.3803 8.3803 9.0323 9.0323 9.8724 9.8724 10.6683 10.6683 10.9443 10.9443 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 0.7541 0.7541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1484 ( 5133 PWs) bands (ev): -2.1507 -2.1507 -1.7254 -1.7254 0.2160 0.2160 1.8589 1.8589 4.2188 4.2188 4.8817 4.8817 5.6203 5.6203 6.1837 6.1837 6.3549 6.3549 7.3742 7.3742 7.5597 7.5597 7.7730 7.7730 8.2695 8.2695 9.0537 9.0537 10.0332 10.0332 10.7757 10.7757 10.8748 10.8748 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 5128 PWs) bands (ev): -1.3702 -1.3702 -0.6397 -0.6397 -0.3434 -0.3434 0.4338 0.4338 3.7385 3.7385 4.5218 4.5218 6.2563 6.2563 6.5811 6.5811 6.8674 6.8674 7.0452 7.0452 7.3596 7.3596 7.5101 7.5101 7.7007 7.7007 7.9289 7.9289 10.8131 10.8131 11.0150 11.0150 11.0552 11.0552 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 k = 0.1429 0.4286 0.1484 ( 5142 PWs) bands (ev): -1.2347 -1.2347 -0.8653 -0.8653 -0.2590 -0.2590 0.3570 0.3570 4.0839 4.0839 4.7630 4.7630 5.7144 5.7144 6.3394 6.3394 6.6688 6.6688 6.9614 6.9614 7.2659 7.2659 7.5742 7.5742 7.8656 7.8656 8.5128 8.5128 10.3669 10.3669 10.8557 10.8557 11.0335 11.0335 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 5146 PWs) bands (ev): -1.7554 -1.7554 -0.9531 -0.9531 0.1509 0.1509 1.7047 1.7047 4.3550 4.3550 4.5456 4.5456 4.7173 4.7173 5.0783 5.0783 6.7731 6.7731 6.9352 6.9352 7.2314 7.2314 7.5555 7.5555 7.6648 7.6648 8.0367 8.0367 10.2336 10.2336 10.8498 10.8498 11.2411 11.2411 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 k = 0.2857 0.2857 0.1484 ( 5134 PWs) bands (ev): -1.6017 -1.6017 -1.2119 -1.2119 0.2521 0.2521 1.7040 1.7040 4.0172 4.0172 4.5567 4.5567 5.0513 5.0513 5.7270 5.7270 6.1869 6.1869 7.0261 7.0261 7.1075 7.1075 7.4008 7.4008 7.4672 7.4672 8.2316 8.2316 10.4653 10.4653 10.5971 10.5971 11.3541 11.3541 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 k = 0.2857 0.4286-0.0000 ( 5149 PWs) bands (ev): -0.9142 -0.9142 -0.2006 -0.2006 -0.1255 -0.1255 0.7883 0.7883 4.0293 4.0293 4.3692 4.3692 4.7039 4.7039 5.6602 5.6602 5.8655 5.8655 6.6670 6.6670 6.9451 6.9451 7.1613 7.1613 7.3094 7.3094 7.4628 7.4628 10.8961 10.8961 11.0688 11.0688 11.5978 11.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1484 ( 5149 PWs) bands (ev): -0.8074 -0.8074 -0.4135 -0.4135 -0.0202 -0.0202 0.7441 0.7441 4.0317 4.0317 4.1656 4.1656 5.1236 5.1236 5.6547 5.6547 5.9336 5.9336 6.5063 6.5063 6.8004 6.8004 7.1117 7.1117 7.4156 7.4156 7.7366 7.7366 10.5375 10.5375 10.8310 10.8310 11.2825 11.2825 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 k = 0.4286 0.4286-0.0000 ( 5168 PWs) bands (ev): -0.3441 -0.3441 -0.0280 -0.0280 0.4402 0.4402 0.9414 0.9414 3.8759 3.8759 3.9049 3.9049 3.9814 3.9814 4.4872 4.4872 5.7743 5.7743 6.3147 6.3147 6.9165 6.9165 6.9824 6.9824 7.0748 7.0748 7.1681 7.1681 11.3708 11.3708 11.4788 11.4788 11.7441 11.7448 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 k = 0.4286 0.4286 0.1484 ( 5155 PWs) bands (ev): -0.2932 -0.2932 -0.0360 -0.0360 0.4095 0.4095 0.9412 0.9412 3.4657 3.4657 3.9234 3.9234 4.1746 4.1746 4.3242 4.3242 6.2593 6.2593 6.6974 6.6974 6.8999 6.8999 6.9497 6.9497 7.0809 7.0809 7.2155 7.2155 10.9925 10.9925 11.1109 11.1109 11.4262 11.4263 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 the Fermi energy is 8.3956 ev ! total energy = -83.26965345 Ry Harris-Foulkes estimate = -83.26965345 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 28.79983245 Ry hartree contribution = 0.93229317 Ry xc contribution = -50.99513849 Ry ewald contribution = -62.00657268 Ry smearing contrib. (-TS) = -0.00006789 Ry convergence has been achieved in 12 iterations Writing output data file ZrGeSb.save init_run : 1.18s CPU 1.24s WALL ( 1 calls) electrons : 22.82s CPU 23.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.96s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 19.40s CPU 19.75s WALL ( 13 calls) sum_band : 2.85s CPU 2.88s WALL ( 13 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.04s WALL ( 13 calls) newd : 0.50s CPU 0.52s WALL ( 13 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 540 calls) cegterg : 18.39s CPU 18.60s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.57s WALL ( 260 calls) addusdens : 0.31s CPU 0.32s WALL ( 13 calls) Called by *egterg: h_psi : 11.69s CPU 12.09s WALL ( 1262 calls) s_psi : 1.21s CPU 1.14s WALL ( 1262 calls) g_psi : 0.02s CPU 0.03s WALL ( 982 calls) cdiaghg : 4.74s CPU 4.48s WALL ( 1222 calls) cegterg:over : 0.50s CPU 0.52s WALL ( 982 calls) cegterg:upda : 0.49s CPU 0.50s WALL ( 982 calls) cegterg:last : 0.16s CPU 0.19s WALL ( 284 calls) cdiaghg:chol : 0.28s CPU 0.27s WALL ( 1222 calls) cdiaghg:inve : 0.12s CPU 0.11s WALL ( 1222 calls) cdiaghg:para : 0.23s CPU 0.28s WALL ( 2444 calls) Called by h_psi: h_psi:vloc : 10.20s CPU 10.58s WALL ( 1262 calls) h_psi:vnl : 1.47s CPU 1.48s WALL ( 1262 calls) add_vuspsi : 0.68s CPU 0.72s WALL ( 1262 calls) General routines calbec : 0.96s CPU 0.95s WALL ( 1522 calls) fft : 0.09s CPU 0.10s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 11.23s CPU 11.55s WALL ( 128232 calls) interpolate : 0.04s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 4.10s CPU 4.16s WALL ( 128733 calls) PWSCF : 26.05s CPU 27.27s WALL This run was terminated on: 18:52:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=