Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 7 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 53 53 15 1781 1781 261 Max 54 54 16 1786 1786 265 Sum 1941 1941 545 64229 64229 9459 bravais-lattice index = 14 lattice parameter (alat) = 8.7305 a.u. unit-cell volume = 665.4607 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.730534 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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 Cr 14.00 51.99610 Cr( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 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 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 64229 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 468, 86) NL pseudopotentials 0.97 Mb ( 234, 272) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1786) G-vector shells 0.00 Mb ( 404) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.46 Mb ( 468, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 71.99213, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.2 secs total energy = -726.88073408 Ry Harris-Foulkes estimate = -732.50478878 Ry estimated scf accuracy < 6.84485132 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.3 secs total energy = -721.66756945 Ry Harris-Foulkes estimate = -740.39588381 Ry estimated scf accuracy < 65.42762206 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.4 secs total energy = -730.93175023 Ry Harris-Foulkes estimate = -731.10764431 Ry estimated scf accuracy < 0.48806831 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-04, avg # of iterations = 2.8 total cpu time spent up to now is 23.5 secs total energy = -731.01240434 Ry Harris-Foulkes estimate = -731.01360868 Ry estimated scf accuracy < 0.00204317 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 5.0 total cpu time spent up to now is 29.9 secs total energy = -731.01739512 Ry Harris-Foulkes estimate = -731.01778695 Ry estimated scf accuracy < 0.00137856 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.5 total cpu time spent up to now is 33.8 secs total energy = -731.01747634 Ry Harris-Foulkes estimate = -731.01753124 Ry estimated scf accuracy < 0.00011926 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 4.3 total cpu time spent up to now is 38.8 secs total energy = -731.01751695 Ry Harris-Foulkes estimate = -731.01753043 Ry estimated scf accuracy < 0.00005013 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-08, avg # of iterations = 2.1 total cpu time spent up to now is 42.6 secs total energy = -731.01752154 Ry Harris-Foulkes estimate = -731.01752197 Ry estimated scf accuracy < 0.00000153 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 4.3 total cpu time spent up to now is 47.6 secs total energy = -731.01752217 Ry Harris-Foulkes estimate = -731.01752219 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-11, avg # of iterations = 1.9 total cpu time spent up to now is 51.1 secs total energy = -731.01752217 Ry Harris-Foulkes estimate = -731.01752218 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 55.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8121 PWs) bands (ev): -55.8234 -55.8234 -55.7809 -55.7809 -55.7809 -55.7809 -55.7809 -55.7809 -27.9136 -27.9136 -27.9045 -27.9045 -27.9045 -27.9045 -27.8078 -27.8078 -26.9976 -26.9976 -26.9976 -26.9976 -26.9153 -26.9153 -26.9153 -26.9153 -26.9127 -26.9127 -26.8225 -26.8225 -26.8225 -26.8225 -26.8220 -26.8220 2.9376 2.9376 7.6823 7.6823 7.6823 7.6823 7.6912 7.6912 10.7811 10.7811 10.7885 10.7885 10.7885 10.7885 12.1171 12.1171 12.1171 12.1171 12.1257 12.1257 12.7931 12.7931 12.9880 12.9880 12.9880 12.9880 13.3415 13.3415 13.3417 13.3417 13.3417 13.3417 13.9159 13.9159 13.9163 13.9163 13.9163 13.9163 15.8384 15.8384 15.8667 15.8667 15.8667 15.8667 16.0577 16.0577 16.0577 16.0577 17.0094 17.0094 17.0362 17.0362 17.0362 17.0362 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 8089 PWs) bands (ev): -55.8182 -55.8182 -55.7871 -55.7871 -55.7791 -55.7791 -55.7760 -55.7760 -27.9229 -27.9145 -27.9105 -27.9088 -27.8895 -27.8857 -27.8153 -27.8151 -27.0180 -27.0083 -26.9795 -26.9712 -26.9323 -26.9230 -26.9190 -26.9078 -26.9039 -26.8897 -26.8362 -26.8329 -26.8298 -26.8208 -26.8200 -26.8130 3.2154 3.2154 6.5640 6.5660 7.8300 7.8323 8.4518 8.4613 10.0816 10.0843 10.9521 10.9557 11.2157 11.2220 11.5833 11.5871 11.6115 11.6116 12.5901 12.6008 13.0421 13.0475 13.0722 13.0940 13.2824 13.2882 13.3116 13.3129 13.4175 13.4210 13.4332 13.4334 13.8044 13.8125 13.8508 13.8546 14.2500 14.2522 15.4745 15.4958 15.6809 15.6852 15.9591 15.9703 16.0429 16.0614 16.1232 16.1454 16.6857 16.6986 16.8971 16.9052 17.4215 17.4403 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 8013 PWs) bands (ev): -55.8069 -55.8069 -55.7941 -55.7941 -55.7727 -55.7727 -55.7721 -55.7721 -27.9236 -27.9178 -27.9159 -27.9122 -27.8630 -27.8605 -27.8359 -27.8349 -27.0235 -27.0179 -26.9581 -26.9500 -26.9472 -26.9210 -26.9167 -26.9052 -26.8954 -26.8639 -26.8616 -26.8434 -26.8328 -26.8251 -26.8175 -26.8126 4.0138 4.0139 5.2143 5.2147 8.2368 8.2417 8.7035 8.7117 9.9285 9.9315 10.6292 10.6301 11.0394 11.0527 11.2696 11.2742 12.2937 12.2961 12.3524 12.3649 12.9735 12.9885 13.1510 13.1624 13.2746 13.2802 13.4009 13.4017 13.4454 13.4485 13.5228 13.5241 13.8181 13.8184 14.1575 14.1613 14.5347 14.5494 15.0264 15.0565 15.6469 15.6586 15.7682 15.7854 16.0714 16.0978 16.1514 16.1748 16.4845 16.4982 16.6046 16.6169 17.7389 17.7463 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 8065 PWs) bands (ev): -55.8136 -55.8136 -55.7890 -55.7890 -55.7789 -55.7789 -55.7739 -55.7739 -27.9240 -27.9172 -27.9066 -27.9061 -27.8852 -27.8808 -27.8224 -27.8221 -27.0169 -27.0126 -26.9680 -26.9647 -26.9314 -26.9292 -26.9238 -26.9141 -26.8939 -26.8774 -26.8493 -26.8423 -26.8342 -26.8215 -26.8128 -26.8077 3.4878 3.4879 6.4522 6.4561 7.3399 7.3444 8.7195 8.7244 9.9824 9.9846 10.5600 10.5636 11.0698 11.0721 11.6001 11.6024 12.0203 12.0223 12.5847 12.5892 12.7876 12.7950 13.2141 13.2210 13.3438 13.3525 13.4040 13.4070 13.5293 13.5323 13.6296 13.6399 13.7200 13.7273 14.0538 14.0672 14.3778 14.3860 15.4412 15.4600 15.5158 15.5347 15.7333 15.7447 15.9642 15.9849 16.1129 16.1361 16.5416 16.5546 16.9058 16.9157 17.4605 17.4951 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 8034 PWs) bands (ev): -55.8052 -55.8052 -55.7955 -55.7955 -55.7761 -55.7761 -55.7730 -55.7730 -27.9210 -27.9162 -27.9113 -27.9088 -27.8657 -27.8634 -27.8412 -27.8406 -27.0171 -27.0135 -26.9583 -26.9500 -26.9428 -26.9288 -26.9168 -26.9056 -26.8993 -26.8751 -26.8617 -26.8509 -26.8354 -26.8252 -26.8076 -26.8049 4.2678 4.2682 5.4180 5.4193 7.6154 7.6181 8.3571 8.3599 10.0838 10.0870 10.3662 10.3690 11.2891 11.2949 11.5589 11.5706 12.0778 12.0812 12.3129 12.3192 12.7191 12.7276 12.9034 12.9123 13.4368 13.4429 13.4979 13.5002 13.6327 13.6339 13.7875 13.7897 13.9675 13.9722 14.2511 14.2575 14.6882 14.7099 15.0514 15.0789 15.4441 15.4599 15.5022 15.5069 15.9283 15.9512 16.0368 16.0653 16.5100 16.5154 16.7258 16.7369 17.6294 17.6520 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 8042 PWs) bands (ev): -55.8013 -55.8013 -55.7970 -55.7970 -55.7778 -55.7778 -55.7755 -55.7755 -27.9134 -27.9101 -27.9062 -27.9052 -27.8663 -27.8646 -27.8548 -27.8537 -27.0015 -27.0013 -26.9692 -26.9656 -26.9276 -26.9234 -26.9110 -26.9084 -26.9016 -26.8859 -26.8836 -26.8744 -26.8196 -26.8118 -26.8047 -26.8019 4.9760 4.9767 5.7165 5.7178 6.7640 6.7657 7.3851 7.3877 10.5941 10.5948 10.7678 10.7691 11.1171 11.1178 11.4577 11.4610 11.9101 11.9106 12.1671 12.1721 12.4775 12.4778 12.6093 12.6143 13.4993 13.5051 13.6185 13.6200 13.9725 13.9739 14.1079 14.1121 14.3749 14.3830 14.4381 14.4445 14.7993 14.8074 14.9258 14.9417 15.0806 15.0952 15.1628 15.1841 15.7407 15.7536 15.7646 15.7845 16.7190 16.7292 16.8723 16.8773 17.4149 17.4309 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9959 0.6263 0.2597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 8066 PWs) bands (ev): -55.8109 -55.8109 -55.7910 -55.7910 -55.7795 -55.7795 -55.7744 -55.7744 -27.9233 -27.9171 -27.9035 -27.9033 -27.8836 -27.8791 -27.8293 -27.8286 -27.0150 -27.0116 -26.9669 -26.9545 -26.9294 -26.9292 -26.9277 -26.9244 -26.8864 -26.8772 -26.8558 -26.8435 -26.8351 -26.8285 -26.8066 -26.8063 3.7546 3.7547 6.4437 6.4506 7.1656 7.1753 8.4972 8.4982 9.6791 9.6816 10.5854 10.5863 10.9604 10.9614 11.5780 11.5822 12.2252 12.2253 12.5357 12.5403 13.0408 13.0468 13.1193 13.1228 13.3282 13.3307 13.3353 13.3398 13.3963 13.4002 13.8204 13.8268 13.9764 13.9851 14.1120 14.1171 14.4849 14.4882 15.3677 15.3811 15.5120 15.5252 15.6634 15.6637 15.6936 15.7062 16.0367 16.0523 16.5136 16.5247 16.8914 16.9030 17.4636 17.4995 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 8046 PWs) bands (ev): -55.8044 -55.8044 -55.7952 -55.7952 -55.7778 -55.7778 -55.7749 -55.7749 -27.9181 -27.9136 -27.9075 -27.9053 -27.8689 -27.8663 -27.8471 -27.8457 -27.0116 -27.0084 -26.9570 -26.9480 -26.9442 -26.9352 -26.9171 -26.9114 -26.8961 -26.8873 -26.8525 -26.8463 -26.8400 -26.8297 -26.8048 -26.8032 4.5154 4.5157 5.6136 5.6152 7.4399 7.4436 8.1532 8.1562 9.4762 9.4789 10.1165 10.1184 11.4663 11.4695 11.7300 11.7327 11.9811 11.9838 12.2781 12.2815 12.9651 12.9743 13.0936 13.1015 13.3309 13.3402 13.4576 13.4675 13.5404 13.5425 13.7837 13.7894 14.0848 14.0920 14.3425 14.3513 14.8025 14.8298 15.0690 15.0945 15.3702 15.3816 15.4499 15.4631 15.7500 15.7609 15.9012 15.9177 16.5340 16.5400 16.7226 16.7328 17.6315 17.6482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 8029 PWs) bands (ev): -55.7996 -55.7996 -55.7951 -55.7951 -55.7788 -55.7788 -55.7758 -55.7758 -27.9097 -27.9066 -27.9023 -27.9012 -27.8705 -27.8686 -27.8599 -27.8583 -26.9977 -26.9953 -26.9657 -26.9617 -26.9396 -26.9342 -26.9200 -26.9098 -26.8982 -26.8847 -26.8656 -26.8587 -26.8257 -26.8202 -26.8065 -26.8038 5.2016 5.2023 5.9024 5.9051 6.8750 6.8797 7.4439 7.4470 9.5221 9.5259 9.9759 9.9804 11.0609 11.0639 11.4504 11.4520 12.2040 12.2078 12.5301 12.5339 12.6793 12.6840 12.8951 12.9006 13.3766 13.3814 13.4347 13.4401 13.7317 13.7412 13.8879 13.9011 14.3952 14.4036 14.7374 14.7576 14.8426 14.8621 15.0729 15.0956 15.1461 15.1512 15.2835 15.3153 15.6245 15.6310 15.7212 15.7287 16.6623 16.6700 16.7757 16.7808 17.3513 17.3626 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9957 0.8516 0.7968 0.0002 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 0.4000 0.4000 ( 8030 PWs) bands (ev): -55.7945 -55.7945 -55.7917 -55.7917 -55.7823 -55.7823 -55.7814 -55.7814 -27.9010 -27.8983 -27.8944 -27.8940 -27.8781 -27.8764 -27.8715 -27.8695 -26.9857 -26.9829 -26.9623 -26.9572 -26.9549 -26.9526 -26.9275 -26.9239 -26.8804 -26.8720 -26.8511 -26.8390 -26.8353 -26.8320 -26.8145 -26.8127 5.8101 5.8114 6.2892 6.2954 6.8586 6.8681 7.2479 7.2518 9.0573 9.0634 9.4076 9.4152 10.2448 10.2499 10.5611 10.5640 12.6720 12.6754 12.8502 12.8547 12.9710 12.9733 13.0879 13.0895 13.2787 13.2859 13.3519 13.3558 13.4529 13.4548 13.5090 13.5133 14.7501 14.7517 15.0193 15.0324 15.1514 15.1571 15.2535 15.2806 15.3542 15.3665 15.3974 15.4051 15.5277 15.5345 15.5561 15.5561 16.6355 16.6426 16.6780 16.6809 17.0719 17.0749 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7952 0.7177 0.0021 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 8034 PWs) bands (ev): -55.8051 -55.8051 -55.7954 -55.7954 -55.7757 -55.7757 -55.7735 -55.7735 -27.9210 -27.9163 -27.9111 -27.9088 -27.8660 -27.8631 -27.8416 -27.8402 -27.0172 -27.0136 -26.9562 -26.9520 -26.9413 -26.9292 -26.9178 -26.9065 -26.8983 -26.8764 -26.8598 -26.8519 -26.8351 -26.8247 -26.8076 -26.8051 4.2677 4.2679 5.4176 5.4180 7.6183 7.6199 8.3571 8.3622 10.1299 10.1331 10.4712 10.4765 11.1588 11.1632 11.2053 11.2076 12.1677 12.1714 12.4362 12.4398 12.9658 12.9692 13.1212 13.1237 13.2803 13.2841 13.5097 13.5124 13.6189 13.6248 13.7740 13.7800 13.8916 13.8927 14.1840 14.1916 14.6690 14.6895 15.0312 15.0606 15.4931 15.4969 15.5144 15.5151 15.9064 15.9309 16.0030 16.0270 16.4978 16.5071 16.6862 16.6978 17.7389 17.7625 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.1698 ev ! total energy = -731.01752218 Ry Harris-Foulkes estimate = -731.01752218 Ry estimated scf accuracy < 9.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -328.72323633 Ry hartree contribution = 199.62370255 Ry xc contribution = -104.43849646 Ry ewald contribution = -497.47910617 Ry smearing contrib. (-TS) = -0.00038577 Ry convergence has been achieved in 11 iterations Writing output data file CrSi.save init_run : 4.19s CPU 2.20s WALL ( 1 calls) electrons : 92.33s CPU 51.92s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 1.68s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 76.87s CPU 43.71s WALL ( 11 calls) sum_band : 10.91s CPU 5.77s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 12 calls) v_h : 0.02s CPU 0.00s WALL ( 12 calls) v_xc : 0.08s CPU 0.05s WALL ( 12 calls) newd : 4.67s CPU 2.49s WALL ( 12 calls) mix_rho : 0.09s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.17s WALL ( 253 calls) cegterg : 72.44s CPU 41.43s WALL ( 121 calls) Called by sum_band: sum_band:bec : 1.87s CPU 0.95s WALL ( 121 calls) addusdens : 0.58s CPU 0.39s WALL ( 11 calls) Called by *egterg: h_psi : 47.56s CPU 25.93s WALL ( 526 calls) s_psi : 4.93s CPU 2.69s WALL ( 526 calls) g_psi : 0.09s CPU 0.06s WALL ( 394 calls) cdiaghg : 13.42s CPU 8.73s WALL ( 515 calls) cegterg:over : 3.45s CPU 2.00s WALL ( 394 calls) cegterg:upda : 2.67s CPU 1.55s WALL ( 394 calls) cegterg:last : 0.74s CPU 0.62s WALL ( 133 calls) cdiaghg:chol : 0.73s CPU 0.51s WALL ( 515 calls) cdiaghg:inve : 0.53s CPU 0.33s WALL ( 515 calls) cdiaghg:para : 1.00s CPU 0.62s WALL ( 1030 calls) Called by h_psi: h_psi:vloc : 35.22s CPU 19.27s WALL ( 526 calls) h_psi:vnl : 12.20s CPU 6.59s WALL ( 526 calls) add_vuspsi : 7.31s CPU 3.92s WALL ( 526 calls) General routines calbec : 6.70s CPU 3.58s WALL ( 647 calls) fft : 0.21s CPU 0.11s WALL ( 224 calls) fftw : 39.13s CPU 21.17s WALL ( 146000 calls) Parallel routines fft_scatter : 18.02s CPU 9.85s WALL ( 146224 calls) PWSCF : 1m39.12s CPU 0m57.55s WALL This run was terminated on: 15:42: 4 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=