Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:22 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 57 57 15 3943 3943 543 Max 58 58 16 3953 3953 550 Sum 4107 4107 1091 284317 284317 39315 bravais-lattice index = 14 lattice parameter (alat) = 8.8250 a.u. unit-cell volume = 2014.4206 (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)= 8.825020 celldm(2)= 1.610278 celldm(3)= 1.820128 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 1.610278 0.000000 ) a(3) = ( 0.000000 0.000000 1.820128 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.621011 -0.000000 ) b(3) = ( 0.000000 0.000000 0.549412 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Ca 10.00 40.07800 Ca( 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 ) ( 0.8051392 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9100642 ) 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 ) ( 0.8051392 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9100642 ) 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 ) ( 0.8051392 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9100642 ) 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 ) ( 0.8051392 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9100642 ) 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 0.1831373), wk = 0.0444444 k( 3) = ( 0.0000000 0.2070035 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2070035 0.1831373), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1831373), wk = 0.0888889 k( 7) = ( 0.2000000 0.2070035 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2070035 0.1831373), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1831373), wk = 0.0888889 k( 11) = ( 0.4000000 0.2070035 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2070035 0.1831373), 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: 284317 G-vectors FFT dimensions: ( 60, 96, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.30 Mb ( 994, 86) NL pseudopotentials 2.49 Mb ( 497, 328) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3953) G-vector shells 0.01 Mb ( 1908) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.22 Mb ( 994, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.86 Mb ( 328, 2, 86) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 71.95981, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 8.3 total cpu time spent up to now is 34.7 secs total energy = -440.18716784 Ry Harris-Foulkes estimate = -440.21143813 Ry estimated scf accuracy < 0.10161017 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 7.4 total cpu time spent up to now is 45.7 secs total energy = -440.19955858 Ry Harris-Foulkes estimate = -440.20798026 Ry estimated scf accuracy < 0.01601089 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 10.2 total cpu time spent up to now is 59.8 secs total energy = -440.20517039 Ry Harris-Foulkes estimate = -440.20599113 Ry estimated scf accuracy < 0.00306975 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.26E-06, avg # of iterations = 8.2 total cpu time spent up to now is 71.0 secs total energy = -440.20575417 Ry Harris-Foulkes estimate = -440.20590586 Ry estimated scf accuracy < 0.00038484 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-07, avg # of iterations = 4.8 total cpu time spent up to now is 80.8 secs total energy = -440.20586640 Ry Harris-Foulkes estimate = -440.20586614 Ry estimated scf accuracy < 0.00000538 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-09, avg # of iterations = 5.0 total cpu time spent up to now is 95.0 secs total energy = -440.20588030 Ry Harris-Foulkes estimate = -440.20588111 Ry estimated scf accuracy < 0.00000146 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 4.2 total cpu time spent up to now is 104.3 secs total energy = -440.20588060 Ry Harris-Foulkes estimate = -440.20588061 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 5.0 total cpu time spent up to now is 118.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35527 PWs) bands (ev): -40.3603 -40.3603 -40.3602 -40.3602 -40.3599 -40.3599 -40.3599 -40.3599 -35.4274 -35.4274 -35.4252 -35.4252 -35.4214 -35.4214 -35.4192 -35.4192 -16.7120 -16.7120 -16.7039 -16.7039 -16.6890 -16.6890 -16.6753 -16.6753 -16.3561 -16.3561 -16.3487 -16.3487 -16.3281 -16.3281 -16.3081 -16.3081 -16.3057 -16.3057 -16.2947 -16.2947 -16.2868 -16.2868 -16.2818 -16.2818 -3.3623 -3.3623 -2.6093 -2.6093 -2.6065 -2.6065 -2.4586 -2.4586 2.2250 2.2250 2.4690 2.4690 3.1849 3.1849 3.8069 3.8069 3.9955 3.9955 4.3760 4.3760 4.4444 4.4444 4.5335 4.5335 4.7123 4.7123 5.3125 5.3125 5.8231 5.8231 6.2754 6.2754 6.5066 6.5066 7.1863 7.1863 7.4768 7.4768 7.5138 7.5139 7.5825 7.5825 7.9791 7.9791 8.0922 8.0922 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 0.9998 0.0002 0.0002 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 0.1831 ( 35518 PWs) bands (ev): -40.3602 -40.3602 -40.3602 -40.3602 -40.3599 -40.3599 -40.3599 -40.3599 -35.4269 -35.4269 -35.4259 -35.4259 -35.4207 -35.4207 -35.4196 -35.4196 -16.7105 -16.7105 -16.7067 -16.7067 -16.6848 -16.6848 -16.6782 -16.6782 -16.3545 -16.3545 -16.3509 -16.3509 -16.3238 -16.3238 -16.3151 -16.3151 -16.3007 -16.3007 -16.2965 -16.2965 -16.2855 -16.2855 -16.2830 -16.2830 -3.2355 -3.2355 -2.9215 -2.9215 -2.4619 -2.4619 -2.4487 -2.4487 2.4159 2.4159 2.9051 2.9051 3.0802 3.0802 3.5151 3.5151 3.9284 3.9284 4.3933 4.3933 4.4400 4.4400 4.5419 4.5419 4.6684 4.6684 4.9912 4.9912 5.2318 5.2318 5.7840 5.7840 6.6635 6.6635 7.0173 7.0173 7.9331 7.9331 8.0085 8.0085 8.1973 8.1974 8.2784 8.4016 8.4030 8.4175 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 0.2070-0.0000 ( 35560 PWs) bands (ev): -40.3602 -40.3602 -40.3602 -40.3602 -40.3599 -40.3599 -40.3599 -40.3599 -35.4259 -35.4259 -35.4237 -35.4237 -35.4229 -35.4229 -35.4207 -35.4207 -16.7053 -16.7053 -16.6960 -16.6960 -16.6936 -16.6936 -16.6815 -16.6815 -16.3456 -16.3456 -16.3379 -16.3379 -16.3291 -16.3291 -16.3156 -16.3156 -16.3060 -16.3060 -16.2983 -16.2983 -16.2939 -16.2939 -16.2880 -16.2880 -3.1807 -3.1807 -2.7548 -2.7548 -2.5989 -2.5989 -2.5820 -2.5820 2.3710 2.3710 2.6361 2.6361 2.9238 2.9238 4.2075 4.2075 4.3668 4.3668 4.4608 4.4608 4.5672 4.5672 4.7360 4.7360 4.7968 4.7968 4.9485 4.9485 5.1968 5.1968 5.4674 5.4674 6.7726 6.7726 7.3172 7.3172 7.3792 7.3792 7.4562 7.4562 7.6485 7.6486 7.7149 8.1345 8.1356 8.2704 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 0.2070 0.1831 ( 35590 PWs) bands (ev): -40.3602 -40.3602 -40.3602 -40.3602 -40.3599 -40.3599 -40.3599 -40.3599 -35.4255 -35.4255 -35.4246 -35.4246 -35.4220 -35.4220 -35.4210 -35.4210 -16.7039 -16.7039 -16.7002 -16.7002 -16.6888 -16.6888 -16.6837 -16.6837 -16.3440 -16.3440 -16.3405 -16.3405 -16.3252 -16.3252 -16.3188 -16.3188 -16.3042 -16.3042 -16.3007 -16.3007 -16.2919 -16.2919 -16.2892 -16.2892 -3.0734 -3.0734 -2.8274 -2.8274 -2.6709 -2.6709 -2.5788 -2.5788 2.6745 2.6745 2.9288 2.9288 2.9675 2.9675 3.8637 3.8637 4.0670 4.0670 4.2466 4.2466 4.4778 4.4778 4.5226 4.5226 4.8011 4.8011 5.0059 5.0059 5.1345 5.1345 5.3577 5.3577 6.8552 6.8552 7.1236 7.1236 7.6146 7.6146 7.7901 7.7901 7.9687 7.9688 8.0795 8.0799 8.1720 8.1721 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 ( 35573 PWs) bands (ev): -40.3602 -40.3602 -40.3601 -40.3601 -40.3599 -40.3599 -40.3599 -40.3599 -35.4270 -35.4270 -35.4252 -35.4252 -35.4210 -35.4210 -35.4193 -35.4193 -16.7117 -16.7117 -16.7052 -16.7052 -16.6891 -16.6891 -16.6781 -16.6781 -16.3551 -16.3551 -16.3499 -16.3499 -16.3267 -16.3267 -16.3119 -16.3119 -16.3069 -16.3069 -16.2999 -16.2999 -16.2873 -16.2873 -16.2837 -16.2837 -3.1998 -3.1998 -2.5578 -2.5578 -2.5473 -2.5473 -2.4361 -2.4361 2.4924 2.4924 2.5082 2.5082 3.2142 3.2142 3.6301 3.6301 3.9532 3.9532 3.9917 3.9917 4.0667 4.0667 4.1664 4.1664 4.2512 4.2512 4.5953 4.5953 5.1212 5.1212 5.7912 5.7912 7.2473 7.2473 7.3254 7.3254 7.5999 7.5999 7.7078 7.7078 7.8361 7.8361 8.1347 8.1347 8.4147 8.4147 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 0.1831 ( 35514 PWs) bands (ev): -40.3602 -40.3602 -40.3602 -40.3602 -40.3599 -40.3599 -40.3599 -40.3599 -35.4267 -35.4267 -35.4258 -35.4258 -35.4205 -35.4205 -35.4196 -35.4196 -16.7105 -16.7105 -16.7073 -16.7073 -16.6858 -16.6858 -16.6804 -16.6804 -16.3539 -16.3539 -16.3513 -16.3513 -16.3240 -16.3240 -16.3169 -16.3169 -16.3042 -16.3042 -16.2999 -16.2999 -16.2866 -16.2866 -16.2846 -16.2846 -3.0859 -3.0859 -2.8109 -2.8109 -2.4410 -2.4410 -2.4298 -2.4298 2.6546 2.6546 2.9358 2.9358 3.1783 3.1783 3.4118 3.4118 3.5669 3.5669 3.8986 3.8986 3.9587 3.9587 4.2591 4.2591 4.3240 4.3240 4.8034 4.8034 4.9011 4.9011 5.4730 5.4730 6.9919 6.9919 7.4245 7.4245 7.7149 7.7149 8.0315 8.0315 8.0538 8.0538 8.4526 8.4526 8.5133 8.5134 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 0.2070-0.0000 ( 35554 PWs) bands (ev): -40.3602 -40.3602 -40.3602 -40.3602 -40.3599 -40.3599 -40.3599 -40.3599 -35.4255 -35.4255 -35.4238 -35.4238 -35.4225 -35.4225 -35.4208 -35.4208 -16.7052 -16.7052 -16.6976 -16.6976 -16.6938 -16.6938 -16.6839 -16.6839 -16.3445 -16.3445 -16.3394 -16.3394 -16.3275 -16.3275 -16.3180 -16.3180 -16.3078 -16.3078 -16.3005 -16.3005 -16.2969 -16.2969 -16.2909 -16.2909 -3.0411 -3.0411 -2.6790 -2.6790 -2.5430 -2.5430 -2.5344 -2.5344 2.5441 2.5441 2.8080 2.8080 3.0078 3.0078 3.4867 3.4867 3.8166 3.8166 3.9138 3.9138 4.2537 4.2537 4.5547 4.5547 4.6660 4.6660 4.7368 4.7368 4.9273 4.9273 5.1966 5.1966 7.2908 7.2908 7.3555 7.3555 7.3934 7.3934 7.4919 7.4919 7.8325 7.8325 8.0390 8.0391 8.3937 8.3945 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 0.2070 0.1831 ( 35575 PWs) bands (ev): -40.3602 -40.3602 -40.3602 -40.3602 -40.3599 -40.3599 -40.3599 -40.3599 -35.4252 -35.4252 -35.4244 -35.4244 -35.4218 -35.4218 -35.4211 -35.4211 -16.7040 -16.7040 -16.7007 -16.7007 -16.6901 -16.6901 -16.6857 -16.6857 -16.3434 -16.3434 -16.3409 -16.3409 -16.3252 -16.3252 -16.3200 -16.3200 -16.3070 -16.3070 -16.3024 -16.3024 -16.2948 -16.2948 -16.2919 -16.2919 -2.9466 -2.9466 -2.7359 -2.7359 -2.6066 -2.6066 -2.5326 -2.5326 2.8055 2.8055 2.8720 2.8720 3.0015 3.0015 3.4612 3.4612 3.8049 3.8049 3.9986 3.9986 4.1487 4.1487 4.2798 4.2798 4.4287 4.4287 4.6415 4.6415 5.0710 5.0710 5.2142 5.2142 7.1651 7.1651 7.3195 7.3195 7.4779 7.4779 7.6944 7.6944 7.8027 7.8028 8.2513 8.2513 8.3921 8.3925 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 ( 35522 PWs) bands (ev): -40.3601 -40.3601 -40.3600 -40.3600 -40.3599 -40.3599 -40.3599 -40.3599 -35.4262 -35.4262 -35.4256 -35.4256 -35.4202 -35.4202 -35.4196 -35.4196 -16.7107 -16.7107 -16.7081 -16.7081 -16.6881 -16.6881 -16.6839 -16.6839 -16.3535 -16.3535 -16.3521 -16.3521 -16.3227 -16.3227 -16.3170 -16.3170 -16.3112 -16.3112 -16.3085 -16.3085 -16.2876 -16.2876 -16.2864 -16.2864 -2.8190 -2.8190 -2.5355 -2.5355 -2.4601 -2.4601 -2.4123 -2.4123 2.3651 2.3651 2.8436 2.8436 3.0884 3.0884 3.2291 3.2291 3.4376 3.4376 3.5623 3.5623 3.8990 3.8990 4.0491 4.0491 4.1019 4.1019 4.4070 4.4070 4.4242 4.4242 5.0480 5.0480 7.0864 7.0864 7.3721 7.3721 7.5012 7.5012 7.9875 7.9876 8.2597 8.2597 8.3889 8.3890 8.4191 8.4192 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 0.1831 ( 35586 PWs) bands (ev): -40.3601 -40.3601 -40.3600 -40.3600 -40.3599 -40.3599 -40.3599 -40.3599 -35.4261 -35.4261 -35.4257 -35.4257 -35.4201 -35.4201 -35.4197 -35.4197 -16.7101 -16.7101 -16.7088 -16.7088 -16.6870 -16.6870 -16.6849 -16.6849 -16.3530 -16.3530 -16.3522 -16.3522 -16.3233 -16.3233 -16.3203 -16.3203 -16.3092 -16.3092 -16.3066 -16.3066 -16.2876 -16.2876 -16.2868 -16.2868 -2.7488 -2.7488 -2.6023 -2.6023 -2.4571 -2.4571 -2.4280 -2.4280 2.3410 2.3410 2.5340 2.5340 3.2571 3.2571 3.3316 3.3316 3.5275 3.5275 3.7174 3.7174 3.8742 3.8742 4.0743 4.0743 4.2164 4.2164 4.4829 4.4829 4.5344 4.5344 4.8439 4.8439 6.5886 6.5886 6.8905 6.8905 7.6356 7.6356 7.8448 7.8448 8.0848 8.0848 8.5675 8.5675 8.6306 8.6307 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 0.2070-0.0000 ( 35541 PWs) bands (ev): -40.3601 -40.3601 -40.3600 -40.3600 -40.3599 -40.3599 -40.3599 -40.3599 -35.4247 -35.4247 -35.4241 -35.4241 -35.4217 -35.4217 -35.4211 -35.4211 -16.7041 -16.7041 -16.7011 -16.7011 -16.6928 -16.6928 -16.6890 -16.6890 -16.3429 -16.3429 -16.3415 -16.3415 -16.3248 -16.3248 -16.3218 -16.3218 -16.3109 -16.3109 -16.3075 -16.3075 -16.2982 -16.2982 -16.2958 -16.2958 -2.7263 -2.7263 -2.5295 -2.5295 -2.5146 -2.5146 -2.4708 -2.4708 2.6116 2.6116 2.8813 2.8813 2.9145 2.9145 2.9685 2.9685 3.2585 3.2585 3.4904 3.4904 3.8927 3.8927 4.1204 4.1204 4.2654 4.2654 4.5877 4.5877 4.8213 4.8213 5.0454 5.0454 7.2702 7.2702 7.3363 7.3363 7.3982 7.3982 7.5013 7.5013 8.0160 8.0160 8.3529 8.3529 8.5575 8.5577 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 0.2070 0.1831 ( 35553 PWs) bands (ev): -40.3601 -40.3601 -40.3600 -40.3600 -40.3599 -40.3599 -40.3599 -40.3599 -35.4246 -35.4246 -35.4243 -35.4243 -35.4215 -35.4215 -35.4212 -35.4212 -16.7035 -16.7035 -16.7021 -16.7021 -16.6918 -16.6918 -16.6899 -16.6899 -16.3426 -16.3426 -16.3419 -16.3419 -16.3248 -16.3248 -16.3224 -16.3224 -16.3105 -16.3105 -16.3075 -16.3075 -16.2975 -16.2975 -16.2960 -16.2960 -2.6741 -2.6741 -2.5699 -2.5699 -2.5096 -2.5096 -2.4884 -2.4884 2.4400 2.4400 2.5512 2.5512 2.8706 2.8706 2.9130 2.9130 3.6371 3.6371 3.9737 3.9737 4.0281 4.0281 4.2293 4.2293 4.3875 4.3875 4.4680 4.4680 4.8621 4.8621 4.9635 4.9635 6.8003 6.8003 7.0455 7.0455 7.2985 7.2985 7.3320 7.3320 8.0178 8.0178 8.2208 8.2208 8.6076 8.6080 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 6.3909 ev ! total energy = -440.20588063 Ry Harris-Foulkes estimate = -440.20588064 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -168.94428328 Ry hartree contribution = 95.94677097 Ry xc contribution = -112.38914726 Ry ewald contribution = -254.81922089 Ry smearing contrib. (-TS) = -0.00000017 Ry convergence has been achieved in 8 iterations Writing output data file LiCaSb.save init_run : 4.50s CPU 4.66s WALL ( 1 calls) electrons : 107.07s CPU 108.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 3.84s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 95.10s CPU 95.82s WALL ( 9 calls) sum_band : 10.47s CPU 11.08s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 1.47s CPU 2.09s WALL ( 9 calls) mix_rho : 0.07s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.38s WALL ( 228 calls) cegterg : 89.28s CPU 89.90s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.03s WALL ( 108 calls) addusdens : 0.78s CPU 1.32s WALL ( 9 calls) Called by *egterg: h_psi : 57.93s CPU 58.54s WALL ( 861 calls) s_psi : 4.44s CPU 4.50s WALL ( 861 calls) g_psi : 0.12s CPU 0.14s WALL ( 741 calls) cdiaghg : 16.32s CPU 16.32s WALL ( 837 calls) cegterg:over : 4.72s CPU 4.70s WALL ( 741 calls) cegterg:upda : 4.68s CPU 4.71s WALL ( 741 calls) cegterg:last : 1.89s CPU 1.86s WALL ( 132 calls) cdiaghg:chol : 0.74s CPU 0.76s WALL ( 837 calls) cdiaghg:inve : 0.54s CPU 0.54s WALL ( 837 calls) cdiaghg:para : 1.06s CPU 1.02s WALL ( 1674 calls) Called by h_psi: h_psi:vloc : 48.54s CPU 49.15s WALL ( 861 calls) h_psi:vnl : 9.20s CPU 9.16s WALL ( 861 calls) add_vuspsi : 4.70s CPU 4.64s WALL ( 861 calls) General routines calbec : 5.71s CPU 5.70s WALL ( 969 calls) fft : 0.20s CPU 0.20s WALL ( 173 calls) fftw : 52.89s CPU 53.55s WALL ( 145936 calls) Parallel routines fft_scatter : 25.99s CPU 26.37s WALL ( 146109 calls) PWSCF : 1m59.14s CPU 2m 5.03s WALL This run was terminated on: 5:50:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=