Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:55 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 43 43 13 1155 1155 193 Max 44 44 14 1160 1160 197 Sum 1579 1579 469 41685 41685 6985 bravais-lattice index = 14 lattice parameter (alat) = 10.4457 a.u. unit-cell volume = 871.2025 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.445711 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.288692 celldm(5)= -0.288692 celldm(6)= -0.422616 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.422616 0.906309 0.000000 ) a(3) = ( -0.288692 -0.453154 0.843391 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.466305 0.592845 ) b(2) = ( 0.000000 1.103377 0.592845 ) b(3) = ( 0.000000 0.000000 1.185690 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for 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 Zr 4.00 91.22400 Zr( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 3 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 =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2113081 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4531544 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2886919 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4531544 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2371380), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4742759), wk = 0.0160000 k( 4) = ( 0.0000000 0.2206754 0.1185690), wk = 0.0320000 k( 5) = ( 0.0000000 0.2206754 0.3557070), wk = 0.0320000 k( 6) = ( 0.0000000 0.2206754 0.5928449), wk = 0.0160000 k( 7) = ( 0.0000000 0.4413507 0.2371380), wk = 0.0320000 k( 8) = ( 0.0000000 0.4413507 0.4742759), wk = 0.0320000 k( 9) = ( 0.0000000 0.4413507 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0932610 0.1185690), wk = 0.0320000 k( 11) = ( 0.2000000 0.0932610 0.3557070), wk = 0.0320000 k( 12) = ( 0.2000000 0.0932610 0.5928449), wk = 0.0160000 k( 13) = ( 0.2000000 0.3139364 0.2371380), wk = 0.0320000 k( 14) = ( 0.2000000 0.3139364 0.4742759), wk = 0.0320000 k( 15) = ( 0.2000000 0.3139364 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5346117 0.3557070), wk = 0.0320000 k( 17) = ( 0.2000000 0.5346117 0.5928449), wk = 0.0160000 k( 18) = ( 0.2000000 0.5346117 -0.1185690), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3480897 -0.1185690), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3480897 0.3557070), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3480897 -0.5928449), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1274144 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1274144 0.2371380), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1274144 0.4742759), wk = 0.0320000 k( 25) = ( 0.4000000 0.1865220 0.2371380), wk = 0.0320000 k( 26) = ( 0.4000000 0.1865220 0.4742759), wk = 0.0320000 k( 27) = ( 0.4000000 0.1865220 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4071974 0.3557070), wk = 0.0320000 k( 29) = ( 0.4000000 0.4071974 0.5928449), wk = 0.0160000 k( 30) = ( 0.4000000 0.4071974 -0.1185690), wk = 0.0320000 k( 31) = ( 0.4000000 0.6278727 0.4742759), wk = 0.0320000 k( 32) = ( 0.4000000 0.6278727 0.9485519), wk = 0.0320000 k( 33) = ( 0.4000000 0.6278727 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2548287 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2548287 0.2371380), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2548287 0.4742759), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0341534 0.1185690), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0341534 0.3557070), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0341534 0.5928449), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 41685 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 290, 24) NL pseudopotentials 0.22 Mb ( 145, 100) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1159) G-vector shells 0.00 Mb ( 515) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 290, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 100, 2, 24) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 15.99457, renormalised to 16.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.7 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 = 2.0 total cpu time spent up to now is 5.2 secs total energy = -42.08529942 Ry Harris-Foulkes estimate = -42.19882857 Ry estimated scf accuracy < 0.17781767 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.3 total cpu time spent up to now is 8.3 secs total energy = -42.04513344 Ry Harris-Foulkes estimate = -42.31551685 Ry estimated scf accuracy < 0.82687370 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.1 total cpu time spent up to now is 10.7 secs total energy = -42.17263594 Ry Harris-Foulkes estimate = -42.17470560 Ry estimated scf accuracy < 0.00665480 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 4.4 total cpu time spent up to now is 13.7 secs total energy = -42.17579243 Ry Harris-Foulkes estimate = -42.17615980 Ry estimated scf accuracy < 0.00129646 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-06, avg # of iterations = 3.3 total cpu time spent up to now is 15.9 secs total energy = -42.17594084 Ry Harris-Foulkes estimate = -42.17598818 Ry estimated scf accuracy < 0.00012038 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 6.0 total cpu time spent up to now is 19.3 secs total energy = -42.17602775 Ry Harris-Foulkes estimate = -42.17605404 Ry estimated scf accuracy < 0.00010179 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-07, avg # of iterations = 1.4 total cpu time spent up to now is 21.1 secs total energy = -42.17603243 Ry Harris-Foulkes estimate = -42.17603593 Ry estimated scf accuracy < 0.00001327 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-08, avg # of iterations = 4.6 total cpu time spent up to now is 23.9 secs total energy = -42.17603889 Ry Harris-Foulkes estimate = -42.17603914 Ry estimated scf accuracy < 0.00000233 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 2.5 total cpu time spent up to now is 25.8 secs total energy = -42.17603873 Ry Harris-Foulkes estimate = -42.17603914 Ry estimated scf accuracy < 0.00000148 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-09, avg # of iterations = 2.4 total cpu time spent up to now is 27.7 secs total energy = -42.17603889 Ry Harris-Foulkes estimate = -42.17603892 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-10, avg # of iterations = 5.4 total cpu time spent up to now is 31.0 secs total energy = -42.17603899 Ry Harris-Foulkes estimate = -42.17603900 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.4 total cpu time spent up to now is 32.8 secs total energy = -42.17603899 Ry Harris-Foulkes estimate = -42.17603899 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-11, avg # of iterations = 1.8 total cpu time spent up to now is 34.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5173 PWs) bands (ev): -4.0361 -4.0361 -1.5648 -1.5648 2.7460 2.7460 2.8181 2.8181 2.8235 2.8235 3.1641 3.1641 3.2814 3.2814 3.5382 3.5382 3.5474 3.5474 3.5550 3.5550 4.3995 4.3995 4.4411 4.4411 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2371 ( 5206 PWs) bands (ev): -3.8347 -3.8347 -1.8619 -1.8619 2.5598 2.5598 2.5997 2.5997 2.6467 2.6467 2.8696 2.8696 3.2500 3.2500 3.6575 3.6575 3.7904 3.7904 4.2188 4.2188 4.3032 4.3032 4.6585 4.6585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4743 ( 5230 PWs) bands (ev): -3.2852 -3.2852 -2.5460 -2.5460 2.2247 2.2247 2.4122 2.4122 2.5954 2.5954 2.7936 2.7936 3.2907 3.2907 3.6651 3.6651 3.7674 3.7674 4.4162 4.4162 4.4474 4.4474 5.0620 5.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2207 0.1186 ( 5189 PWs) bands (ev): -3.7935 -3.7935 -1.6614 -1.6614 1.9555 1.9555 2.1812 2.1812 2.3428 2.3428 2.9267 2.9267 3.4453 3.4453 3.6189 3.6189 4.0049 4.0049 4.1838 4.1838 4.2913 4.2913 4.4308 4.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0446 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2207 0.3557 ( 5212 PWs) bands (ev): -3.4298 -3.4298 -2.1366 -2.1366 1.5033 1.5033 2.2339 2.2339 2.3763 2.3763 2.9723 2.9723 3.1968 3.1968 3.6139 3.6139 4.0315 4.0315 4.2272 4.2272 4.8148 4.8149 4.8746 4.8748 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2207 0.5928 ( 5210 PWs) bands (ev): -2.8720 -2.8720 -2.7502 -2.7502 1.3392 1.3392 2.1517 2.1517 2.4455 2.4455 2.9836 2.9836 3.1895 3.1895 3.3932 3.3932 4.1622 4.1622 4.1814 4.1814 4.9157 4.9157 4.9756 4.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4414 0.2371 ( 5201 PWs) bands (ev): -3.2262 -3.2262 -1.9810 -1.9810 1.0739 1.0739 1.7286 1.7286 1.7367 1.7367 2.6251 2.6251 3.2811 3.2811 3.7651 3.7651 4.1206 4.1206 4.4361 4.4361 4.8648 4.8648 5.0542 5.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4414 0.4743 ( 5207 PWs) bands (ev): -2.9747 -2.9747 -2.2448 -2.2448 0.7244 0.7244 1.7070 1.7070 2.1797 2.1797 2.6507 2.6507 3.0172 3.0172 3.6141 3.6141 4.1351 4.1351 4.6340 4.6340 4.8781 4.8781 5.1279 5.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4414-0.0000 ( 5189 PWs) bands (ev): -3.3530 -3.3530 -1.8083 -1.8083 0.9795 0.9795 1.7231 1.7231 2.0726 2.0726 2.5080 2.5080 3.3819 3.3819 3.8508 3.8508 3.9864 3.9864 4.1535 4.1535 4.4364 4.4364 5.2531 5.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1546 0.1546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0933 0.1186 ( 5189 PWs) bands (ev): -3.7935 -3.7935 -1.6614 -1.6614 1.9555 1.9555 2.1812 2.1812 2.3428 2.3428 2.9267 2.9267 3.4453 3.4453 3.6189 3.6189 4.0049 4.0049 4.1838 4.1838 4.2913 4.2913 4.4308 4.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0446 0.0446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0933 0.3557 ( 5212 PWs) bands (ev): -3.4298 -3.4298 -2.1366 -2.1366 1.5033 1.5033 2.2339 2.2339 2.3763 2.3763 2.9723 2.9723 3.1968 3.1968 3.6139 3.6139 4.0315 4.0315 4.2272 4.2272 4.8147 4.8147 4.8746 4.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0933 0.5928 ( 5210 PWs) bands (ev): -2.8720 -2.8720 -2.7502 -2.7502 1.3392 1.3392 2.1517 2.1517 2.4455 2.4455 2.9836 2.9836 3.1895 3.1895 3.3932 3.3932 4.1622 4.1622 4.1814 4.1814 4.9157 4.9157 4.9756 4.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3139 0.2371 ( 5189 PWs) bands (ev): -3.3530 -3.3530 -1.8083 -1.8083 0.9795 0.9795 1.7231 1.7231 2.0726 2.0726 2.5080 2.5080 3.3819 3.3819 3.8508 3.8508 3.9864 3.9864 4.1535 4.1535 4.4364 4.4364 5.2531 5.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1546 0.1546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3139 0.4743 ( 5190 PWs) bands (ev): -2.9134 -2.9134 -2.3464 -2.3464 0.8839 0.8839 1.3148 1.3148 2.5515 2.5515 2.8027 2.8027 2.9058 2.9058 3.2566 3.2566 4.2042 4.2042 4.5962 4.5962 5.1012 5.1012 5.4685 5.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3139 0.0000 ( 5189 PWs) bands (ev): -3.5203 -3.5203 -1.5568 -1.5568 1.4258 1.4258 1.8211 1.8211 1.8634 1.8634 1.8671 1.8671 3.5570 3.5570 4.0723 4.0723 4.0827 4.0827 4.1946 4.1946 4.2290 4.2291 5.2849 5.2899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5346 0.3557 ( 5207 PWs) bands (ev): -2.9747 -2.9747 -2.2448 -2.2448 0.7244 0.7244 1.7070 1.7070 2.1797 2.1797 2.6507 2.6507 3.0172 3.0172 3.6141 3.6141 4.1351 4.1351 4.6340 4.6340 4.8781 4.8781 5.1279 5.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5346 0.5928 ( 5190 PWs) bands (ev): -2.9134 -2.9134 -2.3464 -2.3464 0.8839 0.8839 1.3148 1.3148 2.5515 2.5515 2.8027 2.8027 2.9058 2.9058 3.2566 3.2566 4.2042 4.2042 4.5962 4.5962 5.1012 5.1012 5.4685 5.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5346-0.1186 ( 5196 PWs) bands (ev): -3.0831 -3.0831 -2.0419 -2.0419 0.8268 0.8268 1.6435 1.6435 1.9754 1.9754 2.2225 2.2225 3.6796 3.6796 3.9167 3.9167 4.1880 4.1880 4.3240 4.3240 4.3946 4.3946 5.2308 5.2309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9683 0.9683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3481-0.1186 ( 5212 PWs) bands (ev): -3.4298 -3.4298 -2.1366 -2.1366 1.5033 1.5033 2.2339 2.2339 2.3763 2.3763 2.9723 2.9723 3.1968 3.1968 3.6139 3.6139 4.0315 4.0315 4.2272 4.2272 4.8147 4.8147 4.8746 4.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3481 0.3557 ( 5202 PWs) bands (ev): -3.1733 -3.1733 -2.3303 -2.3303 1.2579 1.2579 1.7467 1.7467 2.6472 2.6472 2.8757 2.8757 3.1834 3.1834 3.9375 3.9375 4.3355 4.3355 4.4697 4.4697 4.5269 4.5269 4.8076 4.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3481-0.5928 ( 5199 PWs) bands (ev): -2.9084 -2.9084 -2.5523 -2.5523 1.0743 1.0743 1.8057 1.8057 2.4197 2.4197 2.8454 2.8454 3.4021 3.4021 3.8344 3.8344 4.2056 4.2056 4.3107 4.3107 4.7452 4.7452 5.0614 5.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1274 0.0000 ( 5206 PWs) bands (ev): -3.8347 -3.8347 -1.8619 -1.8619 2.5598 2.5598 2.5997 2.5997 2.6467 2.6467 2.8696 2.8696 3.2500 3.2500 3.6575 3.6575 3.7904 3.7904 4.2188 4.2188 4.3032 4.3032 4.6585 4.6585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1274 0.2371 ( 5198 PWs) bands (ev): -3.6539 -3.6539 -2.0545 -2.0545 2.0418 2.0418 2.0783 2.0783 3.0177 3.0177 3.0336 3.0336 3.4609 3.4609 3.7743 3.7743 4.0527 4.0527 4.3570 4.3570 4.4999 4.4999 4.5752 4.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1274 0.4743 ( 5195 PWs) bands (ev): -3.1725 -3.1725 -2.5611 -2.5611 1.7496 1.7496 1.8693 1.8693 3.0180 3.0180 3.1714 3.1714 3.3136 3.3136 3.5469 3.5469 4.0391 4.0391 4.2291 4.2291 4.8237 4.8237 4.9480 4.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1865 0.2371 ( 5201 PWs) bands (ev): -3.2262 -3.2262 -1.9810 -1.9810 1.0739 1.0739 1.7286 1.7286 1.7367 1.7367 2.6251 2.6251 3.2811 3.2811 3.7651 3.7651 4.1206 4.1206 4.4361 4.4361 4.8648 4.8648 5.0542 5.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1865 0.4743 ( 5207 PWs) bands (ev): -2.9747 -2.9747 -2.2448 -2.2448 0.7244 0.7244 1.7070 1.7070 2.1797 2.1797 2.6507 2.6507 3.0172 3.0172 3.6141 3.6141 4.1351 4.1351 4.6340 4.6340 4.8781 4.8781 5.1279 5.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1865 0.0000 ( 5189 PWs) bands (ev): -3.3530 -3.3530 -1.8083 -1.8083 0.9795 0.9795 1.7231 1.7231 2.0726 2.0726 2.5080 2.5080 3.3819 3.3819 3.8508 3.8508 3.9864 3.9864 4.1535 4.1535 4.4364 4.4364 5.2531 5.2531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1546 0.1546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4072 0.3557 ( 5207 PWs) bands (ev): -2.9747 -2.9747 -2.2448 -2.2448 0.7244 0.7244 1.7070 1.7070 2.1797 2.1797 2.6507 2.6507 3.0172 3.0172 3.6141 3.6141 4.1351 4.1351 4.6340 4.6340 4.8781 4.8781 5.1279 5.1279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4072 0.5928 ( 5190 PWs) bands (ev): -2.9134 -2.9134 -2.3464 -2.3464 0.8839 0.8839 1.3148 1.3148 2.5515 2.5515 2.8027 2.8027 2.9058 2.9058 3.2566 3.2566 4.2042 4.2042 4.5962 4.5962 5.1012 5.1012 5.4687 5.4689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4072-0.1186 ( 5196 PWs) bands (ev): -3.0831 -3.0831 -2.0419 -2.0419 0.8268 0.8268 1.6435 1.6435 1.9754 1.9754 2.2225 2.2225 3.6796 3.6796 3.9167 3.9167 4.1880 4.1880 4.3240 4.3240 4.3946 4.3946 5.2308 5.2308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9683 0.9683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6279 0.4743 ( 5210 PWs) bands (ev): -2.8720 -2.8720 -2.7502 -2.7502 1.3392 1.3392 2.1517 2.1517 2.4455 2.4455 2.9836 2.9836 3.1895 3.1895 3.3932 3.3932 4.1622 4.1622 4.1814 4.1814 4.9157 4.9157 4.9756 4.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6279 0.9486 ( 5199 PWs) bands (ev): -2.9084 -2.9084 -2.5523 -2.5523 1.0743 1.0743 1.8057 1.8057 2.4197 2.4197 2.8454 2.8454 3.4021 3.4021 3.8344 3.8344 4.2056 4.2056 4.3107 4.3107 4.7452 4.7452 5.0614 5.0614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6279-0.0000 ( 5220 PWs) bands (ev): -2.9156 -2.9156 -2.4435 -2.4435 1.4125 1.4125 1.5999 1.5999 1.6032 1.6032 2.6799 2.6799 4.2199 4.2199 4.2557 4.2557 4.3376 4.3376 4.4796 4.4796 4.6317 4.6317 4.8267 4.8267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2548 0.0000 ( 5230 PWs) bands (ev): -3.2852 -3.2852 -2.5460 -2.5460 2.2247 2.2247 2.4122 2.4122 2.5954 2.5954 2.7936 2.7936 3.2907 3.2907 3.6651 3.6651 3.7674 3.7674 4.4162 4.4162 4.4474 4.4474 5.0620 5.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2548 0.2371 ( 5195 PWs) bands (ev): -3.1725 -3.1725 -2.5611 -2.5611 1.7496 1.7496 1.8693 1.8693 3.0180 3.0180 3.1714 3.1714 3.3136 3.3136 3.5469 3.5469 4.0391 4.0391 4.2291 4.2291 4.8237 4.8237 4.9480 4.9480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2548 0.4743 ( 5198 PWs) bands (ev): -2.9096 -2.9096 -2.6679 -2.6679 1.5445 1.5445 1.6671 1.6671 2.4219 2.4219 2.6531 2.6531 3.9344 3.9344 4.2324 4.2324 4.2986 4.2986 4.3074 4.3074 4.8835 4.8835 4.9886 4.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8925 0.8925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0342 0.1186 ( 5212 PWs) bands (ev): -3.4298 -3.4298 -2.1366 -2.1366 1.5033 1.5033 2.2339 2.2339 2.3763 2.3763 2.9723 2.9723 3.1968 3.1968 3.6139 3.6139 4.0315 4.0315 4.2272 4.2272 4.8147 4.8147 4.8746 4.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0342 0.3557 ( 5202 PWs) bands (ev): -3.1733 -3.1733 -2.3303 -2.3303 1.2579 1.2579 1.7467 1.7467 2.6472 2.6472 2.8757 2.8757 3.1834 3.1834 3.9375 3.9375 4.3355 4.3355 4.4697 4.4697 4.5269 4.5269 4.8076 4.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8688 0.8688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0342 0.5928 ( 5199 PWs) bands (ev): -2.9084 -2.9084 -2.5523 -2.5523 1.0743 1.0743 1.8057 1.8057 2.4197 2.4197 2.8454 2.8454 3.4021 3.4021 3.8344 3.8344 4.2056 4.2056 4.3107 4.3107 4.7451 4.7452 5.0614 5.0615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9632 ev ! total energy = -42.17603899 Ry Harris-Foulkes estimate = -42.17603899 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 10.90259534 Ry hartree contribution = 1.27093932 Ry xc contribution = -24.11984507 Ry ewald contribution = -30.22954591 Ry smearing contrib. (-TS) = -0.00018267 Ry convergence has been achieved in 13 iterations Writing output data file ZrSi.save init_run : 1.42s CPU 1.49s WALL ( 1 calls) electrons : 30.67s CPU 31.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.22s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.79s CPU 26.36s WALL ( 13 calls) sum_band : 4.37s CPU 4.42s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.04s WALL ( 14 calls) newd : 0.45s CPU 0.47s WALL ( 14 calls) mix_rho : 0.02s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.08s WALL ( 1053 calls) cegterg : 24.02s CPU 24.41s WALL ( 507 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.01s WALL ( 507 calls) addusdens : 0.20s CPU 0.22s WALL ( 13 calls) Called by *egterg: h_psi : 17.90s CPU 18.19s WALL ( 2206 calls) s_psi : 0.47s CPU 0.55s WALL ( 2206 calls) g_psi : 0.04s CPU 0.04s WALL ( 1660 calls) cdiaghg : 4.98s CPU 5.04s WALL ( 2167 calls) cegterg:over : 0.47s CPU 0.51s WALL ( 1660 calls) cegterg:upda : 0.56s CPU 0.50s WALL ( 1660 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 539 calls) cdiaghg:chol : 0.36s CPU 0.31s WALL ( 2167 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 2167 calls) cdiaghg:para : 0.31s CPU 0.36s WALL ( 4334 calls) Called by h_psi: h_psi:vloc : 16.37s CPU 16.63s WALL ( 2206 calls) h_psi:vnl : 1.52s CPU 1.53s WALL ( 2206 calls) add_vuspsi : 0.80s CPU 0.77s WALL ( 2206 calls) General routines calbec : 0.92s CPU 0.97s WALL ( 2713 calls) fft : 0.05s CPU 0.06s WALL ( 262 calls) fftw : 18.10s CPU 18.38s WALL ( 168812 calls) Parallel routines fft_scatter : 6.62s CPU 6.77s WALL ( 169074 calls) PWSCF : 33.98s CPU 38.02s WALL This run was terminated on: 21:15:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=