Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:21 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 20 20 6 938 938 148 Max 21 21 7 949 949 153 Sum 749 749 221 34057 34057 5385 bravais-lattice index = 14 lattice parameter (alat) = 6.8521 a.u. unit-cell volume = 711.4958 (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)= 6.852146 celldm(2)= 1.000000 celldm(3)= 2.211528 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 2.211528 ) 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 0.452176 ) 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 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 0.1507254), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1507254), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1507254), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1507254), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1507254), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1507254), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1507254), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1507254), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1507254), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1507254), 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: 34057 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 242, 36) NL pseudopotentials 0.24 Mb ( 121, 128) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 949) G-vector shells 0.00 Mb ( 440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 242, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.14 Mb ( 128, 2, 36) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 27.99420, renormalised to 28.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 23.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 2.5 total cpu time spent up to now is 4.4 secs total energy = -85.45072474 Ry Harris-Foulkes estimate = -85.55546400 Ry estimated scf accuracy < 0.16767431 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 4.7 total cpu time spent up to now is 6.2 secs total energy = -85.38564070 Ry Harris-Foulkes estimate = -85.62900856 Ry estimated scf accuracy < 0.68060261 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 4.0 total cpu time spent up to now is 7.7 secs total energy = -85.50702594 Ry Harris-Foulkes estimate = -85.53581209 Ry estimated scf accuracy < 0.08521049 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 2.4 total cpu time spent up to now is 8.8 secs total energy = -85.52039281 Ry Harris-Foulkes estimate = -85.52147311 Ry estimated scf accuracy < 0.00311917 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 6.5 total cpu time spent up to now is 10.9 secs total energy = -85.52217047 Ry Harris-Foulkes estimate = -85.52244498 Ry estimated scf accuracy < 0.00081137 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-06, avg # of iterations = 3.4 total cpu time spent up to now is 12.0 secs total energy = -85.52219140 Ry Harris-Foulkes estimate = -85.52225140 Ry estimated scf accuracy < 0.00016310 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-07, avg # of iterations = 3.9 total cpu time spent up to now is 13.4 secs total energy = -85.52224097 Ry Harris-Foulkes estimate = -85.52224688 Ry estimated scf accuracy < 0.00001428 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 2.8 total cpu time spent up to now is 14.6 secs total energy = -85.52224510 Ry Harris-Foulkes estimate = -85.52224517 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.60E-10, avg # of iterations = 5.8 total cpu time spent up to now is 16.5 secs total energy = -85.52224533 Ry Harris-Foulkes estimate = -85.52224535 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 17.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4235 PWs) bands (ev): -5.0509 -5.0509 -3.5789 -3.5789 -2.5555 -2.5555 4.2362 4.2362 4.6750 4.6750 5.8832 5.8832 5.9548 5.9548 6.1773 6.1773 7.2900 7.2900 7.4104 7.4104 7.7263 7.7263 7.7274 7.7274 7.8241 7.8241 8.8621 8.8621 9.7145 9.7145 10.6013 10.6013 10.9019 10.9032 11.1177 11.1180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1507 ( 4262 PWs) bands (ev): -4.9845 -4.9845 -3.7636 -3.7636 -2.4329 -2.4329 3.6926 3.6926 5.8652 5.8652 5.9029 5.9029 5.9737 5.9737 6.2467 6.2467 7.2360 7.2360 7.3671 7.3671 7.4945 7.4945 7.6808 7.6808 7.7729 7.7729 7.8327 7.8327 10.0509 10.0509 10.9250 10.9251 11.0283 11.0283 11.1023 11.1023 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4233 PWs) bands (ev): -4.8924 -4.8924 -3.5117 -3.5117 -2.3543 -2.3543 4.1884 4.1884 4.3976 4.3976 4.7254 4.7254 5.8664 5.8664 6.0290 6.0290 6.6261 6.6261 7.2946 7.2946 7.4853 7.4853 8.0646 8.0646 8.4233 8.4233 8.8843 8.8843 10.4233 10.4233 10.7136 10.7136 10.7963 10.7963 11.0886 11.0887 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 0.1429 0.1507 ( 4255 PWs) bands (ev): -4.8336 -4.8336 -3.6532 -3.6532 -2.2780 -2.2780 3.7924 3.7924 4.6992 4.6992 5.0072 5.0072 5.8690 5.8690 6.1862 6.1862 6.9179 6.9179 7.2532 7.2532 7.5377 7.5377 7.7032 7.7032 8.1355 8.1355 8.4755 8.4755 10.5728 10.5728 10.6379 10.6379 10.8534 10.8534 11.2425 11.2425 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 ( 4247 PWs) bands (ev): -4.4655 -4.4655 -3.4099 -3.4099 -1.7445 -1.7445 2.6183 2.6183 3.4407 3.4407 4.6255 4.6255 5.4628 5.4628 5.7312 5.7312 6.3226 6.3226 6.4863 6.4863 8.0110 8.0110 8.5877 8.5877 8.7221 8.7221 9.2510 9.2510 10.5884 10.5884 10.6466 10.6466 11.0241 11.0241 11.6541 11.6541 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 0.1507 ( 4253 PWs) bands (ev): -4.4262 -4.4262 -3.4629 -3.4629 -1.7648 -1.7648 2.5360 2.5360 3.7779 3.7779 4.6627 4.6627 5.1899 5.1899 5.7206 5.7206 6.4565 6.4565 6.7880 6.7880 7.6807 7.6807 8.1518 8.1518 8.7732 8.7732 9.4525 9.4525 10.3887 10.3887 10.4372 10.4372 11.1285 11.1285 12.0339 12.0339 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 ( 4272 PWs) bands (ev): -3.9229 -3.9229 -3.5106 -3.5106 -0.7103 -0.7103 0.7564 0.7564 3.2179 3.2179 3.7768 3.7768 5.6745 5.6745 5.8294 5.8294 5.9049 5.9049 6.3842 6.3842 8.2579 8.2579 8.4110 8.4110 8.9465 8.9465 10.0119 10.0119 10.3263 10.3263 10.9573 10.9573 11.6646 11.6646 12.1694 12.1696 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 0.1507 ( 4252 PWs) bands (ev): -3.9054 -3.9054 -3.5132 -3.5132 -0.7827 -0.7827 0.6826 0.6826 3.5559 3.5559 4.0824 4.0824 5.3730 5.3730 5.6647 5.6647 5.8862 5.8862 6.2732 6.2732 7.8680 7.8680 8.3848 8.3848 9.1464 9.1464 10.1440 10.1440 10.5310 10.5310 10.9253 10.9253 11.8776 11.8776 11.9693 11.9693 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 0.6252 0.6252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4257 PWs) bands (ev): -4.7477 -4.7477 -3.4621 -3.4621 -2.1511 -2.1511 4.1659 4.1659 4.3837 4.3837 4.5099 4.5099 5.1579 5.1579 6.1244 6.1244 6.2635 6.2635 6.5275 6.5275 6.7388 6.7388 8.7189 8.7189 8.8117 8.8117 9.1276 9.1276 10.6039 10.6039 10.9027 10.9027 11.0985 11.0985 11.5759 11.5761 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 0.1507 ( 4247 PWs) bands (ev): -4.6958 -4.6958 -3.5685 -3.5685 -2.1108 -2.1108 3.9257 3.9257 4.3906 4.3906 4.9407 4.9407 5.1259 5.1259 5.8831 5.8831 6.5831 6.5831 6.8749 6.8749 6.9137 6.9137 7.9506 7.9506 8.2248 8.2248 9.4260 9.4260 10.3154 10.3154 11.0578 11.0578 11.1782 11.1782 11.7181 11.7185 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 0.2857-0.0000 ( 4237 PWs) bands (ev): -4.3611 -4.3611 -3.3968 -3.3968 -1.5359 -1.5359 2.7566 2.7566 3.6811 3.6811 4.4562 4.4562 5.1215 5.1215 5.5650 5.5650 6.1357 6.1357 6.3589 6.3589 6.6408 6.6408 8.4818 8.4818 8.6274 8.6274 10.0058 10.0058 10.3087 10.3087 11.1495 11.1495 11.4479 11.4479 11.8263 11.8263 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 0.2857 0.1507 ( 4248 PWs) bands (ev): -4.3268 -4.3268 -3.4366 -3.4366 -1.5652 -1.5652 2.6806 2.6806 3.9759 3.9759 4.5052 4.5052 5.0106 5.0106 5.3537 5.3537 6.3317 6.3317 6.7022 6.7022 6.7869 6.7869 7.7615 7.7615 8.4165 8.4165 9.7738 9.7738 10.4602 10.4602 11.2579 11.2579 11.5886 11.5887 11.7762 11.7762 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 ( 4253 PWs) bands (ev): -3.8762 -3.8762 -3.5064 -3.5064 -0.4976 -0.4976 0.9594 0.9594 3.3953 3.3953 3.7529 3.7529 5.4700 5.4700 5.7872 5.7872 5.9954 5.9954 6.2552 6.2552 7.3491 7.3491 8.2049 8.2049 8.2546 8.2546 8.7136 8.7136 11.2964 11.2964 11.5389 11.5389 11.7465 11.7465 11.9835 11.9835 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 0.1507 ( 4258 PWs) bands (ev): -3.8608 -3.8608 -3.5082 -3.5082 -0.5641 -0.5641 0.8874 0.8874 3.6812 3.6812 4.0052 4.0052 5.2922 5.2922 5.5056 5.5056 6.0331 6.0331 6.2815 6.2815 7.4437 7.4437 7.9868 7.9868 8.0844 8.0844 8.8762 8.8762 11.1679 11.1679 11.5144 11.5144 11.7497 11.7497 11.8836 11.8836 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 ( 4235 PWs) bands (ev): -4.0895 -4.0895 -3.3998 -3.3998 -0.9094 -0.9094 2.7299 2.7299 4.0075 4.0075 4.2204 4.2204 4.3927 4.3927 4.8022 4.8022 5.7998 5.7998 6.2402 6.2402 6.3466 6.3466 8.1775 8.1775 8.3148 8.3148 8.4192 8.4192 11.0125 11.0125 11.7742 11.7742 12.1104 12.1104 12.2049 12.2049 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 0.1507 ( 4252 PWs) bands (ev): -4.0669 -4.0669 -3.4156 -3.4156 -0.9532 -0.9532 2.7278 2.7278 3.6936 3.6936 4.2158 4.2158 4.7913 4.7913 5.0720 5.0720 5.8690 5.8690 6.3275 6.3275 6.3769 6.3769 7.6134 7.6134 8.0794 8.0794 8.4861 8.4861 11.3265 11.3265 11.3650 11.3650 11.9411 11.9411 12.0784 12.0784 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 ( 4241 PWs) bands (ev): -3.7611 -3.7611 -3.5078 -3.5078 0.1267 0.1267 1.5024 1.5024 3.6601 3.6601 3.7187 3.7187 5.1911 5.1911 5.2962 5.2962 5.9340 5.9340 5.9677 5.9677 6.1488 6.1488 6.7052 6.7052 7.9495 7.9495 8.0028 8.0028 11.5763 11.5763 11.6177 11.6177 12.3758 12.3758 12.4894 12.4894 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 0.1507 ( 4238 PWs) bands (ev): -3.7504 -3.7504 -3.5075 -3.5075 0.0747 0.0747 1.4502 1.4502 3.6812 3.6812 3.8145 3.8145 5.1002 5.1002 5.4504 5.4504 5.8228 5.8228 6.0549 6.0549 6.2937 6.2937 7.0108 7.0108 7.6545 7.6545 7.8362 7.8362 11.3185 11.3185 11.5167 11.5167 12.0398 12.0399 12.3733 12.3743 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 ( 4241 PWs) bands (ev): -3.6340 -3.6340 -3.5444 -3.5444 1.0826 1.0826 1.8714 1.8714 3.6302 3.6302 3.7413 3.7413 4.1466 4.1466 4.9487 4.9487 5.4329 5.4329 5.7380 5.7380 6.0345 6.0345 6.1096 6.1096 7.7481 7.7481 7.7864 7.7864 11.9685 11.9685 12.2046 12.2046 12.7484 12.7484 12.7857 12.7858 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 0.1507 ( 4250 PWs) bands (ev): -3.6279 -3.6279 -3.5415 -3.5415 1.0508 1.0508 1.8719 1.8719 3.4336 3.4336 3.7404 3.7404 4.1500 4.1500 4.6037 4.6037 5.8446 5.8446 6.1356 6.1356 6.2092 6.2092 6.3006 6.3006 7.5553 7.5553 7.6999 7.6999 11.7002 11.7002 11.7889 11.7889 12.3366 12.3366 12.3875 12.3875 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 10.1510 ev ! total energy = -85.52224533 Ry Harris-Foulkes estimate = -85.52224534 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 23.35696138 Ry hartree contribution = 5.53130642 Ry xc contribution = -36.82926464 Ry ewald contribution = -77.58117628 Ry smearing contrib. (-TS) = -0.00007222 Ry convergence has been achieved in 10 iterations Writing output data file ZrGeS.save init_run : 0.69s CPU 0.74s WALL ( 1 calls) electrons : 14.98s CPU 15.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.88s CPU 13.16s WALL ( 11 calls) sum_band : 1.74s CPU 1.77s 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 : 0.34s CPU 0.35s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 460 calls) cegterg : 12.23s CPU 12.37s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.48s WALL ( 220 calls) addusdens : 0.16s CPU 0.16s WALL ( 11 calls) Called by *egterg: h_psi : 6.44s CPU 6.61s WALL ( 1062 calls) s_psi : 0.97s CPU 0.96s WALL ( 1062 calls) g_psi : 0.01s CPU 0.02s WALL ( 822 calls) cdiaghg : 4.01s CPU 3.98s WALL ( 1022 calls) cegterg:over : 0.35s CPU 0.38s WALL ( 822 calls) cegterg:upda : 0.41s CPU 0.38s WALL ( 822 calls) cegterg:last : 0.10s CPU 0.13s WALL ( 226 calls) cdiaghg:chol : 0.18s CPU 0.24s WALL ( 1022 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 1022 calls) cdiaghg:para : 0.21s CPU 0.25s WALL ( 2044 calls) Called by h_psi: h_psi:vloc : 5.14s CPU 5.35s WALL ( 1062 calls) h_psi:vnl : 1.28s CPU 1.24s WALL ( 1062 calls) add_vuspsi : 0.62s CPU 0.58s WALL ( 1062 calls) General routines calbec : 0.82s CPU 0.83s WALL ( 1282 calls) fft : 0.03s CPU 0.03s WALL ( 211 calls) fftw : 5.58s CPU 5.86s WALL ( 111716 calls) Parallel routines fft_scatter : 2.99s CPU 3.16s WALL ( 111927 calls) PWSCF : 17.58s CPU 18.69s WALL This run was terminated on: 18:52:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=