Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:59 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 16 4333 4333 594 Max 64 64 17 4339 4339 601 Sum 4541 4541 1213 312239 312239 43081 bravais-lattice index = 14 lattice parameter (alat) = 9.1015 a.u. unit-cell volume = 2210.3381 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.101487 celldm(2)= 1.670079 celldm(3)= 1.755435 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 1.670079 0.000000 ) a(3) = ( 0.000000 0.000000 1.755435 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.598774 -0.000000 ) b(3) = ( 0.000000 0.000000 0.569659 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Li 3.00 6.94100 Li( 1.00) Sb 5.00 121.76000 Sb( 1.00) Sr 10.00 87.62000 Sr( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8350393 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8777173 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8350393 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8777173 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8350393 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8777173 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8350393 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8777173 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1898865), wk = 0.0444444 k( 3) = ( 0.0000000 0.1995914 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1995914 0.1898865), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1898865), wk = 0.0888889 k( 7) = ( 0.2000000 0.1995914 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1995914 0.1898865), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1898865), wk = 0.0888889 k( 11) = ( 0.4000000 0.1995914 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1995914 0.1898865), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 312239 G-vectors FFT dimensions: ( 60, 100, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.45 Mb ( 1102, 86) NL pseudopotentials 2.76 Mb ( 551, 328) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 4337) G-vector shells 0.02 Mb ( 2200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.78 Mb ( 1102, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.86 Mb ( 328, 2, 86) Arrays for rho mixing 1.46 Mb ( 12000, 8) Initial potential from superposition of free atoms starting charge 71.94883, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 69.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 5.8 total cpu time spent up to now is 30.0 secs total energy = -420.70832682 Ry Harris-Foulkes estimate = -420.78653486 Ry estimated scf accuracy < 0.17678813 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 4.4 total cpu time spent up to now is 40.8 secs total energy = -420.73852363 Ry Harris-Foulkes estimate = -420.77752237 Ry estimated scf accuracy < 0.06869032 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-05, avg # of iterations = 3.9 total cpu time spent up to now is 50.8 secs total energy = -420.75662329 Ry Harris-Foulkes estimate = -420.75831129 Ry estimated scf accuracy < 0.00540455 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 7.2 total cpu time spent up to now is 62.2 secs total energy = -420.75792181 Ry Harris-Foulkes estimate = -420.75824733 Ry estimated scf accuracy < 0.00095300 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 6.1 total cpu time spent up to now is 72.5 secs total energy = -420.75804884 Ry Harris-Foulkes estimate = -420.75806366 Ry estimated scf accuracy < 0.00003320 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 4.0 total cpu time spent up to now is 83.8 secs total energy = -420.75806435 Ry Harris-Foulkes estimate = -420.75806513 Ry estimated scf accuracy < 0.00000197 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-09, avg # of iterations = 2.2 total cpu time spent up to now is 93.4 secs total energy = -420.75806473 Ry Harris-Foulkes estimate = -420.75806478 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.3 total cpu time spent up to now is 103.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39063 PWs) bands (ev): -40.1619 -40.1619 -40.1618 -40.1618 -40.1613 -40.1613 -40.1613 -40.1613 -29.3887 -29.3887 -29.3836 -29.3836 -29.3793 -29.3793 -29.3743 -29.3743 -12.2417 -12.2417 -12.2214 -12.2214 -12.2069 -12.2069 -12.1721 -12.1721 -11.1463 -11.1463 -11.1357 -11.1357 -11.1170 -11.1170 -11.0699 -11.0699 -11.0439 -11.0439 -11.0234 -11.0234 -11.0101 -11.0101 -11.0053 -11.0053 -2.8452 -2.8452 -2.1922 -2.1922 -2.1120 -2.1120 -2.0488 -2.0488 2.7105 2.7105 2.9090 2.9090 3.8219 3.8219 4.2106 4.2106 4.2965 4.2965 4.7174 4.7174 4.7300 4.7300 4.8299 4.8299 5.1369 5.1369 5.6160 5.6160 6.2035 6.2035 6.3149 6.3149 6.8122 6.8122 7.3612 7.3612 7.8644 7.8644 7.9871 7.9871 8.0152 8.0152 8.1870 8.1870 8.2174 8.2174 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 0.0000 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 0.1899 ( 39042 PWs) bands (ev): -40.1618 -40.1618 -40.1618 -40.1618 -40.1613 -40.1613 -40.1613 -40.1613 -29.3878 -29.3878 -29.3854 -29.3854 -29.3775 -29.3775 -29.3752 -29.3752 -12.2381 -12.2381 -12.2292 -12.2292 -12.1953 -12.1953 -12.1792 -12.1792 -11.1438 -11.1438 -11.1391 -11.1391 -11.1032 -11.1032 -11.0792 -11.0792 -11.0412 -11.0412 -11.0300 -11.0300 -11.0092 -11.0092 -11.0069 -11.0069 -2.7089 -2.7089 -2.3991 -2.3991 -2.0712 -2.0712 -2.0538 -2.0538 2.8657 2.8657 3.4236 3.4236 3.5545 3.5545 4.0639 4.0639 4.4440 4.4440 4.7228 4.7228 4.7923 4.7923 4.8233 4.8233 4.9389 4.9389 5.2169 5.2169 5.4997 5.4997 5.8509 5.8509 6.9809 6.9809 7.3259 7.3259 7.8993 7.8993 8.4403 8.4403 8.4968 8.4968 8.6857 8.6864 8.7268 8.9740 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 0.0000 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 0.1996-0.0000 ( 39011 PWs) bands (ev): -40.1618 -40.1618 -40.1618 -40.1618 -40.1613 -40.1613 -40.1613 -40.1613 -29.3864 -29.3864 -29.3817 -29.3817 -29.3812 -29.3812 -29.3766 -29.3766 -12.2320 -12.2320 -12.2147 -12.2147 -12.2078 -12.2078 -12.1833 -12.1833 -11.1269 -11.1269 -11.1183 -11.1183 -11.1016 -11.1016 -11.0735 -11.0735 -11.0454 -11.0454 -11.0410 -11.0410 -11.0316 -11.0316 -11.0215 -11.0215 -2.6802 -2.6802 -2.3080 -2.3080 -2.1620 -2.1620 -2.1016 -2.1016 2.9583 2.9583 3.2139 3.2139 3.3780 3.3780 4.3794 4.3794 4.5882 4.5882 4.7388 4.7388 4.8370 4.8370 4.9544 4.9544 5.0931 5.0931 5.2903 5.2903 5.5244 5.5244 5.8041 5.8041 7.1041 7.1041 7.6658 7.6658 7.8187 7.8187 8.0535 8.0536 8.1064 8.1065 8.1120 8.5137 8.5138 8.5451 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 0.0000 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 0.1996 0.1899 ( 39018 PWs) bands (ev): -40.1618 -40.1618 -40.1618 -40.1618 -40.1613 -40.1613 -40.1613 -40.1613 -29.3857 -29.3857 -29.3838 -29.3838 -29.3791 -29.3791 -29.3773 -29.3773 -12.2283 -12.2283 -12.2204 -12.2204 -12.2002 -12.2002 -12.1886 -12.1886 -11.1227 -11.1227 -11.1174 -11.1174 -11.0949 -11.0949 -11.0786 -11.0786 -11.0476 -11.0476 -11.0445 -11.0445 -11.0298 -11.0298 -11.0254 -11.0254 -2.5707 -2.5707 -2.3463 -2.3463 -2.2155 -2.2155 -2.1425 -2.1425 3.2146 3.2146 3.3785 3.3785 3.4651 3.4651 4.2222 4.2222 4.3704 4.3704 4.6385 4.6385 4.7544 4.7544 4.8462 4.8462 5.0607 5.0607 5.2810 5.2810 5.3353 5.3353 5.6521 5.6521 7.1630 7.1630 7.4904 7.4904 7.8781 7.8781 8.0766 8.0766 8.4091 8.4091 8.5012 8.5012 8.6330 8.6331 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 0.0000 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 = 0.2000-0.0000-0.0000 ( 39057 PWs) bands (ev): -40.1618 -40.1618 -40.1617 -40.1617 -40.1613 -40.1613 -40.1613 -40.1613 -29.3879 -29.3879 -29.3837 -29.3837 -29.3785 -29.3785 -29.3744 -29.3744 -12.2414 -12.2414 -12.2249 -12.2249 -12.2075 -12.2075 -12.1794 -12.1794 -11.1427 -11.1427 -11.1402 -11.1402 -11.1111 -11.1111 -11.0774 -11.0774 -11.0560 -11.0560 -11.0394 -11.0394 -11.0101 -11.0101 -11.0076 -11.0076 -2.6855 -2.6855 -2.1266 -2.1266 -2.1104 -2.1104 -2.0624 -2.0624 2.9708 2.9708 3.0271 3.0271 3.7328 3.7328 4.0523 4.0523 4.2937 4.2937 4.3422 4.3422 4.5319 4.5319 4.6481 4.6481 4.6741 4.6741 4.9741 4.9741 5.4625 5.4625 5.8581 5.8581 7.5366 7.5366 7.8132 7.8132 7.8428 7.8428 8.1413 8.1413 8.2034 8.2034 8.4753 8.4753 8.7835 8.7835 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 0.0000 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 = 0.2000-0.0000 0.1899 ( 39014 PWs) bands (ev): -40.1618 -40.1618 -40.1617 -40.1617 -40.1613 -40.1613 -40.1613 -40.1613 -29.3871 -29.3871 -29.3851 -29.3851 -29.3771 -29.3771 -29.3752 -29.3752 -12.2384 -12.2384 -12.2309 -12.2309 -12.1986 -12.1986 -12.1853 -12.1853 -11.1416 -11.1416 -11.1399 -11.1399 -11.1042 -11.1042 -11.0867 -11.0867 -11.0517 -11.0517 -11.0424 -11.0424 -11.0100 -11.0100 -11.0084 -11.0084 -2.5676 -2.5676 -2.3045 -2.3045 -2.0746 -2.0746 -2.0652 -2.0652 3.1120 3.1120 3.4271 3.4271 3.6571 3.6571 3.9433 3.9433 4.0063 4.0063 4.3084 4.3084 4.3954 4.3954 4.6507 4.6507 4.7901 4.7901 5.1061 5.1061 5.2157 5.2157 5.5726 5.5726 7.3451 7.3451 7.6895 7.6895 8.0360 8.0360 8.3897 8.3897 8.4568 8.4568 8.8080 8.8080 8.9017 8.9018 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 0.0000 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 0.1996-0.0000 ( 39012 PWs) bands (ev): -40.1618 -40.1618 -40.1617 -40.1617 -40.1613 -40.1613 -40.1613 -40.1613 -29.3855 -29.3855 -29.3814 -29.3814 -29.3808 -29.3808 -29.3767 -29.3767 -12.2319 -12.2319 -12.2152 -12.2152 -12.2122 -12.2122 -12.1897 -12.1897 -11.1234 -11.1234 -11.1209 -11.1209 -11.0955 -11.0955 -11.0833 -11.0833 -11.0555 -11.0555 -11.0483 -11.0483 -11.0381 -11.0381 -11.0275 -11.0275 -2.5514 -2.5514 -2.2593 -2.2593 -2.1146 -2.1146 -2.0899 -2.0899 3.1474 3.1474 3.3306 3.3306 3.4975 3.4975 3.9519 3.9519 4.2092 4.2092 4.2706 4.2706 4.6240 4.6240 4.7844 4.7844 4.9170 4.9170 5.0420 5.0420 5.2299 5.2299 5.4745 5.4745 7.7630 7.7630 7.8113 7.8113 7.8232 7.8232 7.8668 7.8668 8.1213 8.1213 8.4173 8.4173 8.7582 8.7583 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 0.0000 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 0.1996 0.1899 ( 39030 PWs) bands (ev): -40.1618 -40.1618 -40.1617 -40.1617 -40.1613 -40.1613 -40.1613 -40.1613 -29.3849 -29.3849 -29.3832 -29.3832 -29.3790 -29.3790 -29.3773 -29.3773 -12.2288 -12.2288 -12.2217 -12.2217 -12.2042 -12.2042 -12.1942 -12.1942 -11.1209 -11.1209 -11.1194 -11.1194 -11.0938 -11.0938 -11.0852 -11.0852 -11.0573 -11.0573 -11.0523 -11.0523 -11.0342 -11.0342 -11.0300 -11.0300 -2.4586 -2.4586 -2.2786 -2.2786 -2.1719 -2.1719 -2.1219 -2.1219 3.3028 3.3028 3.4024 3.4024 3.4651 3.4651 3.8102 3.8102 4.2934 4.2934 4.3967 4.3967 4.5238 4.5238 4.6654 4.6654 4.9106 4.9106 5.0368 5.0368 5.1415 5.1415 5.4391 5.4391 7.5922 7.5922 7.6870 7.6870 7.7460 7.7460 7.9847 7.9847 8.2145 8.2145 8.6852 8.6852 8.8265 8.8266 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 0.0000 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 = 0.4000-0.0000-0.0000 ( 39012 PWs) bands (ev): -40.1616 -40.1616 -40.1616 -40.1616 -40.1614 -40.1614 -40.1614 -40.1614 -29.3860 -29.3860 -29.3844 -29.3844 -29.3767 -29.3767 -29.3751 -29.3751 -12.2391 -12.2391 -12.2328 -12.2328 -12.2054 -12.2054 -12.1947 -12.1947 -11.1438 -11.1438 -11.1407 -11.1407 -11.1006 -11.1006 -11.0843 -11.0843 -11.0795 -11.0795 -11.0653 -11.0653 -11.0116 -11.0116 -11.0103 -11.0103 -2.3279 -2.3279 -2.1103 -2.1103 -2.0903 -2.0903 -2.0863 -2.0863 3.0056 3.0056 3.4070 3.4070 3.4396 3.4396 3.7189 3.7189 3.9123 3.9123 4.0421 4.0421 4.4387 4.4387 4.5183 4.5183 4.6005 4.6005 4.7139 4.7139 4.8654 4.8654 5.1772 5.1772 7.4712 7.4712 7.7661 7.7661 7.8322 7.8322 8.4059 8.4059 8.6978 8.6978 8.8445 8.8445 8.9347 8.9348 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 0.0000 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 = 0.4000-0.0000 0.1899 ( 39031 PWs) bands (ev): -40.1616 -40.1616 -40.1616 -40.1616 -40.1614 -40.1614 -40.1614 -40.1614 -29.3856 -29.3856 -29.3848 -29.3848 -29.3762 -29.3762 -29.3755 -29.3755 -12.2378 -12.2378 -12.2346 -12.2346 -12.2027 -12.2027 -12.1974 -12.1974 -11.1418 -11.1418 -11.1400 -11.1400 -11.1056 -11.1056 -11.0996 -11.0996 -11.0660 -11.0660 -11.0613 -11.0613 -11.0110 -11.0110 -11.0101 -11.0101 -2.2773 -2.2773 -2.1720 -2.1720 -2.0877 -2.0877 -2.0814 -2.0814 2.8669 2.8669 3.0340 3.0340 3.7012 3.7012 3.8684 3.8684 4.0098 4.0098 4.2434 4.2434 4.4572 4.4572 4.5274 4.5274 4.7013 4.7013 4.7758 4.7758 4.8796 4.8796 5.0630 5.0630 7.0251 7.0251 7.2687 7.2687 8.0480 8.0480 8.2536 8.2536 8.6052 8.6052 8.8527 8.8527 9.0314 9.0314 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 0.0000 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 = 0.4000 0.1996-0.0000 ( 39001 PWs) bands (ev): -40.1616 -40.1616 -40.1616 -40.1616 -40.1614 -40.1614 -40.1614 -40.1614 -29.3837 -29.3837 -29.3821 -29.3821 -29.3790 -29.3790 -29.3774 -29.3774 -12.2296 -12.2296 -12.2222 -12.2222 -12.2127 -12.2127 -12.2031 -12.2031 -11.1245 -11.1245 -11.1185 -11.1185 -11.0933 -11.0933 -11.0846 -11.0846 -11.0785 -11.0785 -11.0707 -11.0707 -11.0382 -11.0382 -11.0358 -11.0358 -2.2714 -2.2714 -2.1594 -2.1594 -2.0980 -2.0980 -2.0863 -2.0863 3.2347 3.2347 3.4206 3.4206 3.4394 3.4394 3.5099 3.5099 3.7971 3.7971 4.1438 4.1438 4.3767 4.3767 4.5337 4.5337 4.7106 4.7106 4.8163 4.8163 4.8499 4.8499 5.1260 5.1260 7.6268 7.6268 7.6988 7.6988 7.7556 7.7556 7.9187 7.9187 8.4246 8.4246 8.8984 8.8985 8.9265 8.9267 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 0.0000 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 = 0.4000 0.1996 0.1899 ( 39022 PWs) bands (ev): -40.1616 -40.1616 -40.1616 -40.1616 -40.1614 -40.1614 -40.1614 -40.1614 -29.3833 -29.3833 -29.3826 -29.3826 -29.3785 -29.3785 -29.3777 -29.3777 -12.2282 -12.2282 -12.2247 -12.2247 -12.2099 -12.2099 -12.2053 -12.2053 -11.1233 -11.1233 -11.1206 -11.1206 -11.0967 -11.0967 -11.0931 -11.0931 -11.0708 -11.0708 -11.0674 -11.0674 -11.0362 -11.0362 -11.0352 -11.0352 -2.2326 -2.2326 -2.1642 -2.1642 -2.1187 -2.1187 -2.0990 -2.0990 3.0100 3.0100 3.0983 3.0983 3.4145 3.4145 3.4462 3.4462 4.2040 4.2040 4.4547 4.4547 4.5099 4.5099 4.6955 4.6955 4.7603 4.7603 4.7881 4.7881 4.9837 4.9837 5.1198 5.1198 7.2320 7.2320 7.4260 7.4260 7.6976 7.6976 7.7553 7.7553 8.4761 8.4761 8.7119 8.7119 8.9468 8.9469 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 0.0000 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 6.5638 ev ! total energy = -420.75806477 Ry Harris-Foulkes estimate = -420.75806477 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.33040168 Ry hartree contribution = 66.47364948 Ry xc contribution = -137.36847140 Ry ewald contribution = -247.53284117 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrLiSb.save init_run : 4.63s CPU 4.78s WALL ( 1 calls) electrons : 93.80s CPU 96.09s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.09s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 80.98s CPU 81.71s WALL ( 9 calls) sum_band : 11.32s CPU 12.11s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.10s WALL ( 9 calls) newd : 1.47s CPU 2.20s WALL ( 9 calls) mix_rho : 0.06s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.43s WALL ( 228 calls) cegterg : 74.53s CPU 75.19s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.02s WALL ( 108 calls) addusdens : 0.93s CPU 1.64s WALL ( 9 calls) Called by *egterg: h_psi : 52.83s CPU 53.47s WALL ( 644 calls) s_psi : 4.09s CPU 4.11s WALL ( 644 calls) g_psi : 0.11s CPU 0.11s WALL ( 524 calls) cdiaghg : 10.75s CPU 10.75s WALL ( 620 calls) cegterg:over : 3.67s CPU 3.67s WALL ( 524 calls) cegterg:upda : 3.44s CPU 3.43s WALL ( 524 calls) cegterg:last : 1.00s CPU 1.04s WALL ( 108 calls) cdiaghg:chol : 0.51s CPU 0.49s WALL ( 620 calls) cdiaghg:inve : 0.31s CPU 0.33s WALL ( 620 calls) cdiaghg:para : 0.59s CPU 0.65s WALL ( 1240 calls) Called by h_psi: h_psi:vloc : 44.33s CPU 44.93s WALL ( 644 calls) h_psi:vnl : 8.28s CPU 8.31s WALL ( 644 calls) add_vuspsi : 4.16s CPU 4.21s WALL ( 644 calls) General routines calbec : 5.38s CPU 5.36s WALL ( 752 calls) fft : 0.18s CPU 0.20s WALL ( 173 calls) fftw : 49.42s CPU 50.14s WALL ( 126688 calls) Parallel routines fft_scatter : 23.48s CPU 23.86s WALL ( 126861 calls) PWSCF : 1m47.23s CPU 1m51.89s WALL This run was terminated on: 6:55:51 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=