Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:45:29 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 50 50 13 2066 2066 291 Max 51 51 14 2072 2072 298 Sum 3607 3607 967 148953 148953 21183 bravais-lattice index = 14 lattice parameter (alat) = 12.7708 a.u. unit-cell volume = 1542.2013 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 12.770768 celldm(2)= 1.000000 celldm(3)= 0.854987 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.854987 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.169609 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4274933 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4274933 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4274933 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4274933 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4274933 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4274933 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4274933 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4274933 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4274933 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4274933 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4274933 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4274933 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2924022), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5848044), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2924022), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5848044), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2924022), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5848044), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2924022), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5848044), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 148953 G-vectors FFT dimensions: ( 75, 75, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 528, 96) NL pseudopotentials 1.38 Mb ( 264, 342) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2072) G-vector shells 0.01 Mb ( 972) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.09 Mb ( 528, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.00 Mb ( 342, 2, 96) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 79.74185, renormalised to 80.00000 Starting wfc are 68 randomized atomic wfcs + 28 random wfc total cpu time spent up to now is 5.1 secs per-process dynamical memory: 62.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 total cpu time spent up to now is 16.9 secs total energy = -482.54958564 Ry Harris-Foulkes estimate = -483.32882926 Ry estimated scf accuracy < 1.02204653 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 6.1 total cpu time spent up to now is 27.2 secs total energy = -479.35513638 Ry Harris-Foulkes estimate = -485.83798589 Ry estimated scf accuracy < 42.57533668 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 4.3 total cpu time spent up to now is 35.4 secs total energy = -483.14670405 Ry Harris-Foulkes estimate = -483.28994646 Ry estimated scf accuracy < 0.78951138 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-04, avg # of iterations = 1.3 total cpu time spent up to now is 40.3 secs total energy = -483.16565298 Ry Harris-Foulkes estimate = -483.19091659 Ry estimated scf accuracy < 0.21080821 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 4.5 total cpu time spent up to now is 46.4 secs total energy = -483.16240981 Ry Harris-Foulkes estimate = -483.17488433 Ry estimated scf accuracy < 0.07619326 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.52E-05, avg # of iterations = 3.6 total cpu time spent up to now is 52.3 secs total energy = -483.16812669 Ry Harris-Foulkes estimate = -483.16944493 Ry estimated scf accuracy < 0.00555743 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-06, avg # of iterations = 5.4 total cpu time spent up to now is 59.8 secs total energy = -483.16915766 Ry Harris-Foulkes estimate = -483.16918071 Ry estimated scf accuracy < 0.00015993 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.8 total cpu time spent up to now is 66.4 secs total energy = -483.16915674 Ry Harris-Foulkes estimate = -483.16919626 Ry estimated scf accuracy < 0.00019547 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 1.4 total cpu time spent up to now is 71.3 secs total energy = -483.16917504 Ry Harris-Foulkes estimate = -483.16917713 Ry estimated scf accuracy < 0.00000651 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-09, avg # of iterations = 4.2 total cpu time spent up to now is 78.2 secs total energy = -483.16917658 Ry Harris-Foulkes estimate = -483.16917714 Ry estimated scf accuracy < 0.00000110 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.2 total cpu time spent up to now is 84.0 secs total energy = -483.16917677 Ry Harris-Foulkes estimate = -483.16917681 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 2.4 total cpu time spent up to now is 89.4 secs total energy = -483.16917680 Ry Harris-Foulkes estimate = -483.16917681 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-11, avg # of iterations = 2.5 total cpu time spent up to now is 94.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18559 PWs) bands (ev): -49.3056 -49.3056 -49.2605 -49.2605 -26.0231 -26.0231 -25.9328 -25.9328 -25.4107 -25.4107 -25.3413 -25.3413 -25.2842 -25.2842 -25.1565 -25.1565 -19.0496 -19.0496 -19.0323 -19.0323 -5.7466 -5.7466 -5.6656 -5.6656 -4.8356 -4.8356 -3.9178 -3.9178 -3.8971 -3.8971 -3.8250 -3.8250 -3.7477 -3.7477 -3.6218 -3.6218 -3.3061 -3.3061 -3.2536 -3.2536 -3.1711 -3.1711 -3.1673 -3.1673 3.0534 3.0534 3.8476 3.8476 4.3248 4.3248 4.4768 4.4768 4.5411 4.5411 5.3936 5.3936 5.4065 5.4065 5.5095 5.5095 5.5124 5.5124 5.7128 5.7128 5.7291 5.7291 6.3823 6.3823 6.4281 6.4281 7.0934 7.0934 7.6573 7.6573 7.6861 7.6861 8.0089 8.0089 8.0856 8.0856 8.2659 8.2659 9.2530 9.2530 9.2540 9.2540 9.3789 9.3789 9.3910 9.3910 10.4245 10.4245 10.4379 10.4379 10.9802 10.9802 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 1.0000 1.0000 1.0000 1.0000 0.9816 0.9816 0.1596 0.1596 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 0.2924 ( 18709 PWs) bands (ev): -49.2990 -49.2990 -49.2671 -49.2671 -26.0015 -26.0015 -25.9388 -25.9388 -25.3831 -25.3831 -25.3330 -25.3330 -25.2926 -25.2926 -25.2023 -25.2023 -19.0467 -19.0467 -19.0344 -19.0344 -5.7505 -5.7505 -5.7047 -5.7047 -4.7272 -4.7272 -4.1465 -4.1465 -3.8353 -3.8353 -3.8184 -3.8184 -3.6352 -3.6352 -3.4408 -3.4408 -3.3428 -3.3428 -3.2730 -3.2730 -3.2693 -3.2693 -3.2646 -3.2646 3.3181 3.3181 3.7853 3.7853 4.5007 4.5007 4.5958 4.5958 4.6772 4.6772 5.0173 5.0173 5.0645 5.0645 5.3466 5.3466 5.3567 5.3567 5.9176 5.9176 5.9348 5.9348 6.5353 6.5353 6.9336 6.9336 6.9763 6.9763 7.2365 7.2365 7.9884 7.9884 8.0577 8.0577 8.0703 8.0703 8.3416 8.3416 9.3188 9.3188 9.3206 9.3206 9.4540 9.4540 9.4589 9.4589 10.4207 10.4207 10.8875 10.8875 10.8955 10.8955 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 1.0000 1.0000 0.9959 0.9959 0.5963 0.5963 0.3705 0.3705 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 0.0000-0.5848 ( 18620 PWs) bands (ev): -49.2831 -49.2831 -49.2831 -49.2831 -25.9623 -25.9623 -25.9623 -25.9623 -25.3128 -25.3128 -25.3128 -25.3128 -25.3019 -25.3019 -25.3019 -25.3019 -19.0401 -19.0401 -19.0401 -19.0401 -5.7474 -5.7474 -5.7474 -5.7474 -4.4800 -4.4800 -4.4800 -4.4800 -3.7000 -3.7000 -3.7000 -3.7000 -3.4184 -3.4184 -3.4184 -3.4184 -3.4107 -3.4107 -3.4107 -3.4107 -3.3768 -3.3768 -3.3768 -3.3768 3.7737 3.7737 3.7737 3.7737 4.6589 4.6589 4.6589 4.6589 4.7383 4.7383 4.7383 4.7383 5.2530 5.2530 5.2530 5.2530 5.5973 5.5973 5.5973 5.5973 5.6050 5.6050 5.6050 5.6050 7.6128 7.6128 7.6128 7.6128 7.8065 7.8065 7.8065 7.8065 7.8576 7.8576 7.8576 7.8576 9.3020 9.3020 9.3020 9.3020 9.4055 9.4055 9.4055 9.4055 9.4131 9.4131 9.4131 9.4131 11.5697 11.5699 11.5707 11.5748 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 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 0.2887-0.0000 ( 18613 PWs) bands (ev): -49.3056 -49.3056 -49.2605 -49.2605 -26.0231 -26.0231 -25.9328 -25.9328 -25.4107 -25.4107 -25.3413 -25.3413 -25.2842 -25.2842 -25.1565 -25.1565 -19.0472 -19.0472 -19.0343 -19.0343 -5.7670 -5.7670 -5.7349 -5.7349 -4.7984 -4.7984 -4.1687 -4.1687 -3.9967 -3.9967 -3.6576 -3.6576 -3.6394 -3.6394 -3.5274 -3.5274 -3.3458 -3.3458 -3.3107 -3.3107 -3.1032 -3.1032 -2.9868 -2.9868 3.4121 3.4121 3.7969 3.7969 4.1087 4.1087 4.6098 4.6098 4.7376 4.7376 5.2710 5.2710 5.2944 5.2944 5.3372 5.3372 5.6153 5.6153 5.6321 5.6321 5.7712 5.7712 6.2355 6.2355 6.3093 6.3093 6.5721 6.5721 6.9229 6.9229 7.7418 7.7418 7.7988 7.7988 7.9229 7.9229 8.0649 8.0649 9.3858 9.3858 9.4269 9.4269 9.4417 9.4417 9.8101 9.8101 10.6185 10.6185 10.6308 10.6308 10.9799 10.9799 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4658 0.4658 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 0.2887 0.2924 ( 18639 PWs) bands (ev): -49.2990 -49.2990 -49.2671 -49.2671 -26.0015 -26.0015 -25.9388 -25.9388 -25.3831 -25.3831 -25.3330 -25.3330 -25.2926 -25.2926 -25.2023 -25.2023 -19.0449 -19.0449 -19.0358 -19.0358 -5.7731 -5.7731 -5.7525 -5.7525 -4.7048 -4.7048 -4.2459 -4.2459 -4.0224 -4.0224 -3.7667 -3.7667 -3.5729 -3.5729 -3.4633 -3.4633 -3.3562 -3.3562 -3.2674 -3.2674 -3.1141 -3.1141 -3.0389 -3.0389 3.6171 3.6171 3.8975 3.8975 4.4093 4.4093 4.6315 4.6315 4.6858 4.6858 4.8274 4.8274 5.0889 5.0889 5.3411 5.3411 5.3772 5.3772 5.6821 5.6821 5.9422 5.9422 6.5573 6.5573 6.6650 6.6650 6.7006 6.7006 6.8585 6.8585 7.2951 7.2951 7.6154 7.6154 7.8894 7.8894 8.6702 8.6702 9.3933 9.3933 9.4635 9.4635 9.5019 9.5019 9.7844 9.7844 10.4822 10.4822 10.7462 10.7462 11.0460 11.0460 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 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 0.2887-0.5848 ( 18618 PWs) bands (ev): -49.2831 -49.2831 -49.2831 -49.2831 -25.9623 -25.9623 -25.9623 -25.9623 -25.3128 -25.3128 -25.3128 -25.3128 -25.3019 -25.3019 -25.3019 -25.3019 -19.0400 -19.0400 -19.0399 -19.0399 -5.7757 -5.7757 -5.7757 -5.7757 -4.4796 -4.4796 -4.4796 -4.4796 -3.8831 -3.8831 -3.8831 -3.8831 -3.5743 -3.5743 -3.5743 -3.5743 -3.2571 -3.2571 -3.2571 -3.2571 -3.0903 -3.0903 -3.0902 -3.0902 4.0172 4.0172 4.0172 4.0172 4.4243 4.4243 4.4243 4.4243 4.7823 4.7823 4.7823 4.7823 5.3294 5.3294 5.3294 5.3294 5.5679 5.5679 5.5679 5.5679 5.5848 5.5848 5.5848 5.5848 7.0596 7.0596 7.0596 7.0596 7.2511 7.2511 7.2511 7.2511 7.7586 7.7586 7.7586 7.7586 9.3286 9.3286 9.3286 9.3286 9.5568 9.5568 9.5568 9.5568 9.6073 9.6073 9.6073 9.6073 11.2470 11.2470 11.2470 11.2470 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 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 = 0.0000-0.5774 0.0000 ( 18662 PWs) bands (ev): -49.3056 -49.3056 -49.2605 -49.2605 -26.0231 -26.0231 -25.9328 -25.9328 -25.4107 -25.4107 -25.3413 -25.3413 -25.2842 -25.2842 -25.1565 -25.1565 -19.0434 -19.0434 -19.0377 -19.0377 -5.8105 -5.8105 -5.7725 -5.7725 -4.7613 -4.7613 -4.3059 -4.3059 -4.0129 -4.0129 -3.7069 -3.7069 -3.6461 -3.6461 -3.4165 -3.4165 -3.3049 -3.3049 -3.1620 -3.1620 -3.1522 -3.1522 -2.8596 -2.8596 3.6080 3.6080 3.7421 3.7421 4.5398 4.5398 4.7302 4.7302 4.7873 4.7873 4.9381 4.9381 5.2035 5.2035 5.2659 5.2659 5.6561 5.6561 5.6824 5.6824 5.6962 5.6962 5.9824 5.9824 5.9963 5.9963 6.1240 6.1240 6.5276 6.5276 7.4723 7.4723 7.6912 7.6912 7.8599 7.8599 8.1042 8.1042 9.4631 9.4631 9.4699 9.4699 9.5056 9.5056 10.0913 10.0913 10.7828 10.7828 10.9542 10.9542 11.0057 11.0057 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0462 0.0462 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 = 0.0000-0.5774 0.2924 ( 18632 PWs) bands (ev): -49.2990 -49.2990 -49.2671 -49.2671 -26.0015 -26.0015 -25.9388 -25.9388 -25.3831 -25.3831 -25.3330 -25.3330 -25.2926 -25.2926 -25.2023 -25.2023 -19.0421 -19.0421 -19.0382 -19.0382 -5.8092 -5.8092 -5.7820 -5.7820 -4.6855 -4.6855 -4.3166 -4.3166 -4.1252 -4.1252 -3.7861 -3.7861 -3.5856 -3.5856 -3.4873 -3.4873 -3.2725 -3.2725 -3.1281 -3.1281 -3.0661 -3.0661 -2.8983 -2.8983 3.7149 3.7149 4.1802 4.1802 4.5862 4.5862 4.5983 4.5983 4.7746 4.7746 4.7969 4.7969 5.0212 5.0212 5.2105 5.2105 5.2890 5.2890 5.7563 5.7563 5.7897 5.7897 5.8678 5.8678 6.5323 6.5323 6.5764 6.5764 6.7500 6.7500 6.8651 6.8651 7.2834 7.2834 7.7828 7.7828 8.8698 8.8698 9.4217 9.4217 9.5280 9.5280 9.5455 9.5455 9.9969 9.9969 10.4134 10.4134 10.6281 10.6281 11.2947 11.2947 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 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 = 0.0000-0.5774-0.5848 ( 18596 PWs) bands (ev): -49.2831 -49.2831 -49.2831 -49.2831 -25.9623 -25.9623 -25.9623 -25.9623 -25.3128 -25.3128 -25.3128 -25.3128 -25.3019 -25.3019 -25.3019 -25.3019 -19.0398 -19.0398 -19.0398 -19.0398 -5.8025 -5.8025 -5.8025 -5.8025 -4.4801 -4.4801 -4.4801 -4.4801 -4.0039 -4.0039 -4.0039 -4.0039 -3.6121 -3.6121 -3.6121 -3.6121 -3.1535 -3.1535 -3.1535 -3.1535 -2.9317 -2.9317 -2.9317 -2.9317 4.0227 4.0227 4.0227 4.0227 4.6080 4.6080 4.6080 4.6080 4.8963 4.8963 4.8963 4.8963 5.2116 5.2116 5.2116 5.2116 5.5396 5.5396 5.5396 5.5396 5.6049 5.6049 5.6049 5.6049 6.6197 6.6197 6.6197 6.6197 6.6654 6.6654 6.6654 6.6654 7.6904 7.6904 7.6904 7.6904 9.2981 9.2981 9.2981 9.2981 9.6947 9.6947 9.6947 9.6947 9.8622 9.8622 9.8622 9.8622 10.7734 10.7734 10.7734 10.7734 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 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 = 0.2500 0.4330-0.0000 ( 18656 PWs) bands (ev): -49.3056 -49.3056 -49.2605 -49.2605 -26.0231 -26.0231 -25.9328 -25.9328 -25.4107 -25.4107 -25.3413 -25.3413 -25.2842 -25.2842 -25.1565 -25.1565 -19.0434 -19.0434 -19.0377 -19.0377 -5.8137 -5.8137 -5.7667 -5.7667 -4.7615 -4.7615 -4.3339 -4.3339 -4.0350 -4.0350 -3.7120 -3.7120 -3.5043 -3.5043 -3.4461 -3.4461 -3.3402 -3.3402 -3.1918 -3.1918 -3.0643 -3.0643 -2.9468 -2.9468 3.7400 3.7400 3.9018 3.9018 4.0383 4.0383 4.6580 4.6580 4.9033 4.9033 5.0431 5.0431 5.2178 5.2178 5.2511 5.2511 5.6727 5.6727 5.6834 5.6834 5.6926 5.6926 5.8660 5.8660 6.2549 6.2549 6.3464 6.3464 6.4932 6.4932 7.1357 7.1357 7.5140 7.5140 7.8540 7.8540 8.2539 8.2539 9.4645 9.4645 9.4715 9.4715 9.6423 9.6423 9.9420 9.9420 10.7804 10.7804 10.8795 10.8795 10.9821 10.9821 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 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 = 0.2500 0.4330 0.2924 ( 18640 PWs) bands (ev): -49.2990 -49.2990 -49.2671 -49.2671 -26.0015 -26.0015 -25.9388 -25.9388 -25.3831 -25.3831 -25.3330 -25.3330 -25.2926 -25.2926 -25.2023 -25.2023 -19.0422 -19.0422 -19.0381 -19.0381 -5.8061 -5.8061 -5.7823 -5.7823 -4.6921 -4.6921 -4.3399 -4.3399 -4.1289 -4.1289 -3.7979 -3.7979 -3.5218 -3.5218 -3.4233 -3.4233 -3.2783 -3.2783 -3.1419 -3.1419 -3.1019 -3.1019 -2.9330 -2.9330 4.0293 4.0293 4.0414 4.0414 4.2837 4.2837 4.6365 4.6365 4.6698 4.6698 4.7588 4.7588 5.1834 5.1834 5.2287 5.2287 5.3778 5.3778 5.4698 5.4698 6.0266 6.0266 6.1722 6.1722 6.2009 6.2009 6.5997 6.5997 6.8695 6.8695 7.0379 7.0379 7.2504 7.2504 7.3841 7.3841 8.9933 8.9933 9.4469 9.4469 9.5098 9.5098 9.6134 9.6134 9.8788 9.8788 10.5481 10.5481 10.6758 10.6758 10.9647 10.9647 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 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 = 0.2500 0.4330-0.5848 ( 18626 PWs) bands (ev): -49.2831 -49.2831 -49.2831 -49.2831 -25.9623 -25.9623 -25.9623 -25.9623 -25.3128 -25.3128 -25.3128 -25.3128 -25.3019 -25.3019 -25.3019 -25.3019 -19.0398 -19.0398 -19.0398 -19.0398 -5.8016 -5.8016 -5.8001 -5.8001 -4.5260 -4.5260 -4.4373 -4.4373 -4.1458 -4.1458 -3.9214 -3.9214 -3.5482 -3.5482 -3.4614 -3.4614 -3.3092 -3.3092 -3.1270 -3.1270 -3.0136 -3.0136 -2.8810 -2.8810 4.2231 4.2231 4.2241 4.2241 4.3686 4.3686 4.3750 4.3750 4.8878 4.8878 4.9060 4.9060 5.0855 5.0855 5.0883 5.0883 5.5932 5.5932 5.6056 5.6056 5.7021 5.7021 5.7138 5.7138 6.5620 6.5620 6.5639 6.5639 6.9282 6.9282 6.9517 6.9517 7.3779 7.3779 7.3945 7.3945 9.3779 9.3779 9.4050 9.4050 9.6453 9.6453 9.6567 9.6567 9.8200 9.8200 9.8271 9.8271 10.9884 10.9884 10.9945 10.9945 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 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 the Fermi energy is 8.0630 ev ! total energy = -483.16917680 Ry Harris-Foulkes estimate = -483.16917680 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -176.68589706 Ry hartree contribution = 118.64231798 Ry xc contribution = -100.07156917 Ry ewald contribution = -325.05377977 Ry smearing contrib. (-TS) = -0.00024879 Ry convergence has been achieved in 13 iterations Writing output data file BaTiS3.save init_run : 2.22s CPU 2.35s WALL ( 1 calls) electrons : 88.88s CPU 89.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 1.70s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.81s CPU 76.58s WALL ( 13 calls) sum_band : 11.04s CPU 11.20s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 2.02s CPU 2.04s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 324 calls) cegterg : 71.68s CPU 72.33s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.46s WALL ( 156 calls) addusdens : 0.78s CPU 0.78s WALL ( 13 calls) Called by *egterg: h_psi : 46.86s CPU 47.54s WALL ( 771 calls) s_psi : 3.77s CPU 3.68s WALL ( 771 calls) g_psi : 0.09s CPU 0.09s WALL ( 603 calls) cdiaghg : 13.50s CPU 13.61s WALL ( 759 calls) cegterg:over : 3.05s CPU 3.06s WALL ( 603 calls) cegterg:upda : 2.59s CPU 2.57s WALL ( 603 calls) cegterg:last : 1.20s CPU 1.18s WALL ( 173 calls) cdiaghg:chol : 0.61s CPU 0.63s WALL ( 759 calls) cdiaghg:inve : 0.40s CPU 0.42s WALL ( 759 calls) cdiaghg:para : 0.81s CPU 0.85s WALL ( 1518 calls) Called by h_psi: h_psi:vloc : 38.38s CPU 38.96s WALL ( 771 calls) h_psi:vnl : 8.34s CPU 8.43s WALL ( 771 calls) add_vuspsi : 4.47s CPU 4.46s WALL ( 771 calls) General routines calbec : 5.26s CPU 5.38s WALL ( 927 calls) fft : 0.14s CPU 0.13s WALL ( 262 calls) fftw : 43.81s CPU 44.45s WALL ( 195948 calls) Parallel routines fft_scatter : 23.89s CPU 24.16s WALL ( 196210 calls) PWSCF : 1m36.63s CPU 1m40.09s WALL This run was terminated on: 23:47: 9 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=