Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 19 5 901 901 137 Max 20 20 6 908 908 148 Sum 717 717 213 32593 32593 5161 bravais-lattice index = 14 lattice parameter (alat) = 6.6972 a.u. unit-cell volume = 682.7308 (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)= 6.697189 celldm(2)= 1.000000 celldm(3)= 2.272856 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 2.272856 ) 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 0.439975 ) PseudoPot. # 1 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. # 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) Si 4.00 28.08550 Si( 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 0.1466584), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1466584), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1466584), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1466584), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1466584), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1466584), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1466584), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1466584), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1466584), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1466584), 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: 32593 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 258, 36) NL pseudopotentials 0.33 Mb ( 129, 168) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 906) G-vector shells 0.00 Mb ( 415) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 258, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.18 Mb ( 168, 2, 36) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 27.99450, renormalised to 28.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 29.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.04E-04, avg # of iterations = 2.3 total cpu time spent up to now is 5.8 secs total energy = -84.68759530 Ry Harris-Foulkes estimate = -84.84410167 Ry estimated scf accuracy < 0.22839565 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 5.3 total cpu time spent up to now is 7.8 secs total energy = -84.54080732 Ry Harris-Foulkes estimate = -85.02346239 Ry estimated scf accuracy < 1.55721286 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-04, avg # of iterations = 4.0 total cpu time spent up to now is 9.6 secs total energy = -84.78847852 Ry Harris-Foulkes estimate = -84.81297477 Ry estimated scf accuracy < 0.07383318 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 2.4 total cpu time spent up to now is 10.8 secs total energy = -84.79950934 Ry Harris-Foulkes estimate = -84.80101013 Ry estimated scf accuracy < 0.00450876 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.61E-05, avg # of iterations = 7.0 total cpu time spent up to now is 13.0 secs total energy = -84.80138143 Ry Harris-Foulkes estimate = -84.80163249 Ry estimated scf accuracy < 0.00071528 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.55E-06, avg # of iterations = 5.2 total cpu time spent up to now is 14.5 secs total energy = -84.80140461 Ry Harris-Foulkes estimate = -84.80147637 Ry estimated scf accuracy < 0.00019036 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-07, avg # of iterations = 4.2 total cpu time spent up to now is 16.0 secs total energy = -84.80145184 Ry Harris-Foulkes estimate = -84.80145521 Ry estimated scf accuracy < 0.00000848 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 4.0 total cpu time spent up to now is 17.6 secs total energy = -84.80145595 Ry Harris-Foulkes estimate = -84.80145600 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-10, avg # of iterations = 4.9 total cpu time spent up to now is 19.5 secs total energy = -84.80145609 Ry Harris-Foulkes estimate = -84.80145611 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.3 total cpu time spent up to now is 21.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4067 PWs) bands (ev): -4.8744 -4.8744 -3.3653 -3.3653 -1.5465 -1.5465 4.3452 4.3452 5.0343 5.0343 6.2298 6.2298 6.3042 6.3042 7.0642 7.0642 7.7735 7.7735 7.7808 7.7808 7.9839 7.9839 8.0584 8.0584 8.1572 8.1572 9.0278 9.0278 10.5583 10.5583 11.1179 11.1179 11.4344 11.4344 11.5038 11.5038 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 0.0000 0.1467 ( 4106 PWs) bands (ev): -4.8331 -4.8331 -3.4638 -3.4638 -1.4790 -1.4790 3.8436 3.8436 6.1575 6.1575 6.2533 6.2533 6.3300 6.3300 7.1753 7.1753 7.6815 7.6815 7.6853 7.6853 7.7815 7.7815 7.9596 7.9596 8.1160 8.1160 8.2026 8.2026 11.0853 11.0853 11.4031 11.4031 11.4837 11.4837 11.6239 11.6240 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 0.1429-0.0000 ( 4091 PWs) bands (ev): -4.7077 -4.7077 -3.2841 -3.2841 -1.3411 -1.3411 4.4965 4.4965 4.5280 4.5280 5.6496 5.6496 6.2201 6.2201 6.3687 6.3687 6.9150 6.9150 7.6452 7.6452 7.8701 7.8701 8.4223 8.4223 8.7172 8.7172 9.1273 9.1273 10.8558 10.8558 11.0206 11.0206 11.1143 11.1143 11.7685 11.7686 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 0.1467 ( 4099 PWs) bands (ev): -4.6711 -4.6711 -3.3609 -3.3609 -1.3036 -1.3036 3.9787 3.9787 5.1568 5.1568 5.7489 5.7489 6.2261 6.2261 6.4772 6.4772 7.1847 7.1847 7.6472 7.6472 7.8599 7.8599 7.9886 7.9886 8.4986 8.4986 8.8986 8.8986 10.8146 10.8146 10.9392 10.9392 11.4440 11.4440 12.0040 12.0041 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 ( 4087 PWs) bands (ev): -4.2570 -4.2570 -3.1523 -3.1523 -0.7227 -0.7227 3.5506 3.5506 3.7136 3.7136 4.8296 4.8296 5.6979 5.6979 6.0842 6.0842 6.6420 6.6420 6.8315 6.8315 8.3039 8.3039 8.8360 8.8360 8.9287 8.9287 9.6021 9.6021 10.8975 10.8975 11.0003 11.0003 11.4414 11.4414 12.1649 12.1649 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 0.1467 ( 4078 PWs) bands (ev): -4.2326 -4.2326 -3.1827 -3.1827 -0.7558 -0.7558 3.4370 3.4370 4.0045 4.0045 4.9413 4.9413 5.4390 5.4390 6.0727 6.0727 6.8148 6.8148 7.0995 7.0995 7.9410 7.9410 8.4126 8.4126 9.1009 9.1009 9.8100 9.8100 10.6621 10.6621 10.7301 10.7301 11.5697 11.5697 12.3209 12.3209 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 ( 4071 PWs) bands (ev): -3.6798 -3.6798 -3.2420 -3.2420 0.3131 0.3131 1.7637 1.7637 3.4107 3.4107 3.9890 3.9890 6.0124 6.0124 6.0900 6.0900 6.2392 6.2392 6.7029 6.7029 8.4244 8.4244 8.5479 8.5479 9.1558 9.1558 10.2238 10.2238 10.6311 10.6311 11.3453 11.3453 12.2675 12.2675 12.7048 12.7065 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 0.1467 ( 4067 PWs) bands (ev): -3.6688 -3.6688 -3.2432 -3.2432 0.2270 0.2270 1.6655 1.6655 3.7510 3.7510 4.3004 4.3004 5.6607 5.6607 6.0038 6.0038 6.2251 6.2251 6.6033 6.6033 8.0671 8.0671 8.6192 8.6192 9.3241 9.3241 10.3561 10.3561 10.7924 10.7924 11.2102 11.2102 12.0569 12.0569 12.5289 12.5291 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4081 PWs) bands (ev): -4.5552 -4.5552 -3.2228 -3.2228 -1.1337 -1.1337 4.4829 4.4829 4.6560 4.6560 5.3363 5.3363 5.6025 5.6025 6.4158 6.4158 6.6061 6.6061 6.8384 6.8384 7.0098 7.0098 8.9749 8.9749 9.0913 9.0913 9.4474 9.4474 10.8049 10.8049 11.0907 11.0907 11.5275 11.5275 12.1234 12.1235 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 0.1467 ( 4094 PWs) bands (ev): -4.5230 -4.5230 -3.2819 -3.2819 -1.1194 -1.1194 4.1150 4.1150 5.2270 5.2270 5.3774 5.3774 5.5401 5.5401 6.2154 6.2154 6.8275 6.8275 7.1419 7.1419 7.2045 7.2045 8.2759 8.2759 8.5280 8.5280 9.7902 9.7902 10.5074 10.5074 11.3177 11.3177 11.5838 11.5838 12.2973 12.2973 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4087 PWs) bands (ev): -4.1463 -4.1463 -3.1338 -3.1338 -0.5104 -0.5104 3.7638 3.7638 3.9380 3.9380 4.6596 4.6596 5.4331 5.4331 5.8267 5.8267 6.5045 6.5045 6.6576 6.6576 6.9414 6.9414 8.7302 8.7302 8.8365 8.8365 10.1951 10.1951 10.6146 10.6146 11.6427 11.6427 11.8061 11.8061 12.3367 12.3387 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 0.1467 ( 4089 PWs) bands (ev): -4.1248 -4.1248 -3.1571 -3.1571 -0.5480 -0.5480 3.5935 3.5935 4.2178 4.2178 4.8576 4.8576 5.3048 5.3048 5.6512 5.6512 6.6233 6.6233 7.0068 7.0068 7.0789 7.0789 8.0220 8.0220 8.7211 8.7211 9.8964 9.8964 10.8055 10.8055 11.7112 11.7112 11.9722 11.9722 12.0837 12.0838 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 ( 4071 PWs) bands (ev): -3.6293 -3.6293 -3.2362 -3.2362 0.5301 0.5301 1.9780 1.9780 3.5882 3.5882 3.9543 3.9543 5.8020 5.8020 6.0336 6.0336 6.3427 6.3427 6.5596 6.5596 7.6607 7.6607 8.3908 8.3908 8.4288 8.4288 8.9359 8.9359 11.6153 11.6153 12.0252 12.0252 12.4069 12.4070 12.4387 12.4387 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 0.1467 ( 4064 PWs) bands (ev): -3.6194 -3.6194 -3.2369 -3.2369 0.4504 0.4504 1.8734 1.8734 3.8827 3.8827 4.2453 4.2453 5.5715 5.5715 5.7894 5.7894 6.3725 6.3725 6.6342 6.6342 7.7078 7.7078 8.2254 8.2254 8.3279 8.3279 9.0730 9.0730 11.3289 11.3289 11.7446 11.7446 12.2301 12.2301 12.3962 12.3962 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 ( 4083 PWs) bands (ev): -3.8569 -3.8569 -3.1271 -3.1271 0.1238 0.1238 3.9674 3.9674 4.1995 4.1995 4.4332 4.4332 4.6987 4.6987 5.0503 5.0503 6.1044 6.1044 6.4781 6.4781 6.5955 6.5955 8.4125 8.4125 8.5585 8.5585 8.6676 8.6676 11.3814 11.3814 12.0700 12.0700 12.4215 12.4215 12.7130 12.7131 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 0.1467 ( 4075 PWs) bands (ev): -3.8422 -3.8422 -3.1367 -3.1367 0.0763 0.0763 3.9070 3.9070 3.9659 3.9659 4.4331 4.4331 5.0872 5.0872 5.3417 5.3417 6.1118 6.1118 6.5278 6.5278 6.6799 6.6799 7.8696 7.8696 8.3988 8.3988 8.6592 8.6592 11.5220 11.5220 11.7077 11.7077 12.2281 12.2281 12.6351 12.6352 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 ( 4049 PWs) bands (ev): -3.5050 -3.5050 -3.2352 -3.2352 1.1682 1.1682 2.5791 2.5791 3.8410 3.8410 3.9105 3.9105 5.5429 5.5429 5.6563 5.6563 6.1901 6.1901 6.2691 6.2691 6.3861 6.3861 7.0635 7.0635 8.1699 8.1699 8.2452 8.2452 12.0218 12.0218 12.1096 12.1096 12.8276 12.8276 12.8385 12.8385 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 0.1467 ( 4072 PWs) bands (ev): -3.4977 -3.4977 -3.2347 -3.2347 1.1045 1.1045 2.4745 2.4745 3.9526 3.9526 4.0170 4.0170 5.4978 5.4978 5.6996 5.6996 6.1816 6.1816 6.2781 6.2781 6.5773 6.5773 7.2573 7.2573 7.9196 7.9196 8.1468 8.1468 11.4770 11.4770 11.7412 11.7412 12.4960 12.4961 12.9268 12.9271 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 ( 4072 PWs) bands (ev): -3.3684 -3.3684 -3.2728 -3.2728 2.1739 2.1739 3.1222 3.1222 3.8145 3.8145 3.9377 3.9377 4.4328 4.4328 5.3617 5.3617 5.6996 5.6996 6.0062 6.0062 6.2293 6.2293 6.3022 6.3022 8.0382 8.0382 8.1081 8.1081 12.5229 12.5229 12.7478 12.7478 13.0671 13.0672 13.3751 13.3754 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 0.1467 ( 4063 PWs) bands (ev): -3.3638 -3.3638 -3.2705 -3.2705 2.1296 2.1296 3.1319 3.1319 3.6391 3.6391 3.9255 3.9255 4.4332 4.4332 5.0581 5.0581 6.0558 6.0558 6.2995 6.2995 6.4432 6.4432 6.4974 6.4974 7.8957 7.8957 8.0804 8.0804 11.7790 11.7790 11.9110 11.9110 12.8703 12.8703 12.8887 12.8888 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 10.4317 ev ! total energy = -84.80145610 Ry Harris-Foulkes estimate = -84.80145610 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 24.49187004 Ry hartree contribution = 5.27274861 Ry xc contribution = -35.88215921 Ry ewald contribution = -78.68391005 Ry smearing contrib. (-TS) = -0.00000550 Ry convergence has been achieved in 10 iterations Writing output data file ZrSiS.save init_run : 1.20s CPU 1.27s WALL ( 1 calls) electrons : 17.26s CPU 17.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.55s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.30s CPU 14.65s WALL ( 11 calls) sum_band : 2.36s CPU 2.36s 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 : 0.63s CPU 0.64s WALL ( 11 calls) mix_rho : 0.00s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 460 calls) cegterg : 13.14s CPU 13.39s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.90s WALL ( 220 calls) addusdens : 0.28s CPU 0.28s WALL ( 11 calls) Called by *egterg: h_psi : 6.87s CPU 7.16s WALL ( 1161 calls) s_psi : 0.72s CPU 0.74s WALL ( 1161 calls) g_psi : 0.02s CPU 0.03s WALL ( 921 calls) cdiaghg : 4.55s CPU 4.59s WALL ( 1121 calls) cegterg:over : 0.46s CPU 0.42s WALL ( 921 calls) cegterg:upda : 0.49s CPU 0.43s WALL ( 921 calls) cegterg:last : 0.12s CPU 0.12s WALL ( 226 calls) cdiaghg:chol : 0.26s CPU 0.27s WALL ( 1121 calls) cdiaghg:inve : 0.13s CPU 0.14s WALL ( 1121 calls) cdiaghg:para : 0.27s CPU 0.27s WALL ( 2242 calls) Called by h_psi: h_psi:vloc : 5.08s CPU 5.30s WALL ( 1161 calls) h_psi:vnl : 1.75s CPU 1.83s WALL ( 1161 calls) add_vuspsi : 0.92s CPU 0.91s WALL ( 1161 calls) General routines calbec : 1.08s CPU 1.15s WALL ( 1381 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) fftw : 5.49s CPU 5.80s WALL ( 115816 calls) Parallel routines fft_scatter : 2.70s CPU 3.00s WALL ( 116027 calls) PWSCF : 20.82s CPU 22.17s WALL This run was terminated on: 21:16:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=