Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:48:33 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 54 54 14 2354 2354 330 Max 55 55 15 2359 2359 337 Sum 3901 3901 1069 169685 169685 24021 bravais-lattice index = 14 lattice parameter (alat) = 13.3301 a.u. unit-cell volume = 1754.4111 (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)= 13.330127 celldm(2)= 1.000000 celldm(3)= 0.855259 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 0.855259 ) 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 1.169236 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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 Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 ) ( 0.4276297 ) 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 0.2923090), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5846179), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2923090), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5846179), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2923090), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5846179), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2923090), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5846179), 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: 169685 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 612, 96) NL pseudopotentials 1.04 Mb ( 306, 222) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2356) G-vector shells 0.01 Mb ( 1205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.59 Mb ( 612, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.65 Mb ( 222, 2, 96) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 79.74160, renormalised to 80.00000 Starting wfc are 68 randomized atomic wfcs + 28 random wfc total cpu time spent up to now is 4.9 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.71E-04, avg # of iterations = 6.4 total cpu time spent up to now is 27.0 secs total energy = -482.08243956 Ry Harris-Foulkes estimate = -482.47891168 Ry estimated scf accuracy < 0.54912754 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 5.0 total cpu time spent up to now is 38.8 secs total energy = -480.33409606 Ry Harris-Foulkes estimate = -483.68671042 Ry estimated scf accuracy < 23.25537881 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 4.3 total cpu time spent up to now is 48.7 secs total energy = -482.34707060 Ry Harris-Foulkes estimate = -482.46395101 Ry estimated scf accuracy < 0.67934645 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.1 secs total energy = -482.37233615 Ry Harris-Foulkes estimate = -482.38776772 Ry estimated scf accuracy < 0.13030891 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 4.7 total cpu time spent up to now is 62.7 secs total energy = -482.37352285 Ry Harris-Foulkes estimate = -482.37818199 Ry estimated scf accuracy < 0.03109321 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 3.9 total cpu time spent up to now is 70.3 secs total energy = -482.37612730 Ry Harris-Foulkes estimate = -482.37641525 Ry estimated scf accuracy < 0.00135267 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 5.3 total cpu time spent up to now is 80.3 secs total energy = -482.37638306 Ry Harris-Foulkes estimate = -482.37642604 Ry estimated scf accuracy < 0.00011932 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 3.2 total cpu time spent up to now is 88.4 secs total energy = -482.37640658 Ry Harris-Foulkes estimate = -482.37640697 Ry estimated scf accuracy < 0.00000477 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 3.2 total cpu time spent up to now is 96.0 secs total energy = -482.37640694 Ry Harris-Foulkes estimate = -482.37640730 Ry estimated scf accuracy < 0.00000238 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 1.2 total cpu time spent up to now is 102.3 secs total energy = -482.37640697 Ry Harris-Foulkes estimate = -482.37640706 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 3.3 total cpu time spent up to now is 109.8 secs total energy = -482.37640704 Ry Harris-Foulkes estimate = -482.37640704 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 3.2 total cpu time spent up to now is 117.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21159 PWs) bands (ev): -49.5667 -49.5667 -49.5393 -49.5393 -26.2716 -26.2716 -26.2235 -26.2235 -25.6409 -25.6409 -25.6308 -25.6308 -25.5921 -25.5921 -25.4535 -25.4535 -19.8197 -19.8197 -19.8102 -19.8102 -6.4758 -6.4758 -6.4242 -6.4242 -5.3492 -5.3492 -4.5645 -4.5645 -4.5508 -4.5508 -4.5177 -4.5177 -4.4583 -4.4583 -4.2726 -4.2726 -4.0303 -4.0303 -3.9294 -3.9294 -3.8896 -3.8896 -3.8306 -3.8306 2.7929 2.7929 3.5374 3.5374 4.0103 4.0103 4.2595 4.2595 4.3229 4.3229 5.0990 5.0990 5.1588 5.1588 5.4229 5.4229 5.4251 5.4251 5.4316 5.4316 5.4830 5.4830 6.1937 6.1937 6.3598 6.3598 6.9650 6.9650 7.4255 7.4255 7.4309 7.4309 7.9381 7.9381 8.1037 8.1037 8.2181 8.2181 8.8163 8.8163 8.8176 8.8176 8.9538 8.9538 8.9667 8.9667 9.8537 9.8537 9.8659 9.8659 10.3541 10.3541 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 0.0164 0.0164 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 0.0000 0.0000 k = 0.0000 0.0000 0.2923 ( 21146 PWs) bands (ev): -49.5627 -49.5627 -49.5433 -49.5433 -26.2611 -26.2611 -26.2275 -26.2275 -25.6252 -25.6252 -25.6176 -25.6176 -25.5978 -25.5978 -25.4846 -25.4846 -19.8181 -19.8181 -19.8114 -19.8114 -6.4779 -6.4779 -6.4462 -6.4462 -5.2633 -5.2633 -4.7582 -4.7582 -4.5083 -4.5083 -4.4918 -4.4918 -4.3591 -4.3591 -4.1514 -4.1514 -4.0452 -4.0452 -3.9876 -3.9876 -3.9356 -3.9356 -3.9116 -3.9116 3.0223 3.0223 3.4726 3.4726 4.2662 4.2662 4.2977 4.2977 4.3546 4.3546 4.7418 4.7418 4.7876 4.7876 5.2321 5.2321 5.2460 5.2460 5.7884 5.7884 5.8667 5.8667 6.3020 6.3020 6.7024 6.7024 6.8699 6.8699 7.1209 7.1209 7.7906 7.7906 7.9804 7.9804 8.0736 8.0736 8.0913 8.0913 8.8837 8.8837 8.8841 8.8841 9.0161 9.0161 9.0262 9.0262 9.8684 9.8684 10.3143 10.3143 10.3326 10.3326 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 0.9988 0.9988 0.0007 0.0007 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 0.0000 0.0000 k = 0.0000 0.0000-0.5846 ( 21176 PWs) bands (ev): -49.5530 -49.5530 -49.5530 -49.5530 -26.2410 -26.2410 -26.2410 -26.2410 -25.6115 -25.6115 -25.6115 -25.6115 -25.5550 -25.5550 -25.5550 -25.5550 -19.8145 -19.8145 -19.8145 -19.8145 -6.4736 -6.4736 -6.4736 -6.4736 -5.0498 -5.0498 -5.0498 -5.0498 -4.4237 -4.4237 -4.4237 -4.4237 -4.1647 -4.1647 -4.1647 -4.1647 -4.0414 -4.0414 -4.0414 -4.0414 -4.0379 -4.0379 -4.0379 -4.0379 3.4252 3.4252 3.4252 3.4252 4.3804 4.3804 4.3804 4.3804 4.3915 4.3915 4.3915 4.3915 5.0067 5.0067 5.0067 5.0067 5.5317 5.5317 5.5317 5.5317 5.5686 5.5686 5.5686 5.5686 7.4745 7.4745 7.4745 7.4745 7.6529 7.6529 7.6529 7.6529 7.8076 7.8076 7.8076 7.8076 8.8887 8.8887 8.8887 8.8887 8.9724 8.9724 8.9724 8.9724 8.9793 8.9793 8.9793 8.9793 10.8754 10.8754 10.8755 10.8758 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 0.9959 0.9959 0.9959 0.9959 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 ( 21197 PWs) bands (ev): -49.5667 -49.5667 -49.5393 -49.5393 -26.2716 -26.2716 -26.2235 -26.2235 -25.6409 -25.6409 -25.6308 -25.6308 -25.5921 -25.5921 -25.4535 -25.4535 -19.8184 -19.8184 -19.8114 -19.8114 -6.4866 -6.4866 -6.4607 -6.4607 -5.3313 -5.3313 -4.7702 -4.7702 -4.6444 -4.6444 -4.4024 -4.4024 -4.3359 -4.3359 -4.2100 -4.2100 -4.0064 -4.0064 -3.9664 -3.9664 -3.8521 -3.8521 -3.7602 -3.7602 3.1496 3.1496 3.5213 3.5213 3.9139 3.9139 4.4191 4.4191 4.4688 4.4688 4.9589 4.9589 5.0344 5.0344 5.1407 5.1407 5.4913 5.4913 5.5267 5.5267 5.5788 5.5788 6.0310 6.0310 6.1693 6.1693 6.3708 6.3708 6.6832 6.6832 7.5521 7.5521 7.7009 7.7009 7.8254 7.8254 7.8791 7.8791 8.9518 8.9518 8.9917 8.9917 9.0060 9.0060 9.4057 9.4057 10.0513 10.0513 10.0706 10.0706 10.3673 10.3673 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 0.9850 0.9850 0.5606 0.5606 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 0.2923 ( 21181 PWs) bands (ev): -49.5627 -49.5627 -49.5433 -49.5433 -26.2611 -26.2611 -26.2275 -26.2275 -25.6252 -25.6252 -25.6176 -25.6176 -25.5978 -25.5978 -25.4846 -25.4846 -19.8171 -19.8171 -19.8122 -19.8122 -6.4902 -6.4902 -6.4735 -6.4735 -5.2461 -5.2461 -4.8409 -4.8409 -4.6538 -4.6538 -4.4578 -4.4578 -4.2910 -4.2910 -4.1502 -4.1502 -3.9946 -3.9946 -3.9824 -3.9824 -3.8793 -3.8793 -3.8029 -3.8029 3.3325 3.3325 3.6166 3.6166 4.1499 4.1499 4.3779 4.3779 4.4023 4.4023 4.5755 4.5755 4.8658 4.8658 5.2154 5.2154 5.2296 5.2296 5.5460 5.5460 5.8247 5.8247 6.3352 6.3352 6.4625 6.4625 6.5130 6.5130 6.7093 6.7093 7.1015 7.1015 7.4788 7.4788 7.8063 7.8063 8.4009 8.4009 8.9586 8.9586 9.0266 9.0266 9.0588 9.0588 9.3808 9.3808 9.9367 9.9367 10.1959 10.1959 10.5031 10.5031 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 0.9963 0.9963 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 0.2887-0.5846 ( 21218 PWs) bands (ev): -49.5530 -49.5530 -49.5530 -49.5530 -26.2411 -26.2411 -26.2411 -26.2411 -25.6115 -25.6115 -25.6115 -25.6115 -25.5550 -25.5550 -25.5550 -25.5550 -19.8144 -19.8144 -19.8144 -19.8144 -6.4903 -6.4903 -6.4903 -6.4903 -5.0476 -5.0476 -5.0476 -5.0476 -4.5361 -4.5361 -4.5361 -4.5361 -4.2505 -4.2505 -4.2505 -4.2505 -3.9612 -3.9612 -3.9612 -3.9612 -3.8636 -3.8636 -3.8636 -3.8636 3.6869 3.6869 3.6869 3.6869 4.1476 4.1476 4.1476 4.1476 4.4985 4.4985 4.4985 4.4985 5.1078 5.1078 5.1078 5.1078 5.4544 5.4544 5.4544 5.4544 5.5293 5.5293 5.5293 5.5293 6.8665 6.8665 6.8665 6.8665 7.0874 7.0874 7.0874 7.0874 7.6535 7.6535 7.6535 7.6535 8.8879 8.8879 8.8879 8.8879 9.1404 9.1404 9.1404 9.1404 9.1870 9.1870 9.1870 9.1870 10.6558 10.6558 10.6558 10.6558 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 ( 21246 PWs) bands (ev): -49.5667 -49.5667 -49.5393 -49.5393 -26.2716 -26.2716 -26.2235 -26.2235 -25.6409 -25.6409 -25.6308 -25.6308 -25.5921 -25.5921 -25.4535 -25.4535 -19.8163 -19.8163 -19.8132 -19.8132 -6.5013 -6.5013 -6.4909 -6.4909 -5.3109 -5.3109 -4.8851 -4.8851 -4.6681 -4.6681 -4.3976 -4.3976 -4.3030 -4.3030 -4.1437 -4.1437 -3.9871 -3.9871 -3.9034 -3.9034 -3.8840 -3.8840 -3.6816 -3.6816 3.4076 3.4076 3.5022 3.5022 4.3642 4.3642 4.4347 4.4347 4.6904 4.6904 4.7719 4.7719 4.9281 4.9281 4.9712 4.9712 5.4378 5.4378 5.5450 5.5450 5.6247 5.6247 5.7115 5.7115 5.8285 5.8285 5.8407 5.8407 6.2630 6.2630 7.3097 7.3097 7.5310 7.5310 7.8202 7.8202 7.8470 7.8470 9.0184 9.0184 9.0197 9.0197 9.0537 9.0537 9.6541 9.6541 10.1866 10.1866 10.4360 10.4360 10.4530 10.4530 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 0.9897 0.9897 0.9308 0.9308 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 0.2923 ( 21198 PWs) bands (ev): -49.5627 -49.5627 -49.5433 -49.5433 -26.2611 -26.2611 -26.2275 -26.2275 -25.6252 -25.6252 -25.6176 -25.6176 -25.5978 -25.5978 -25.4846 -25.4846 -19.8157 -19.8157 -19.8135 -19.8135 -6.5054 -6.5054 -6.4963 -6.4963 -5.2274 -5.2274 -4.9069 -4.9069 -4.7334 -4.7334 -4.4693 -4.4693 -4.2752 -4.2752 -4.1428 -4.1428 -3.9494 -3.9494 -3.9171 -3.9171 -3.8537 -3.8537 -3.7096 -3.7096 3.4817 3.4817 3.9020 3.9020 4.2975 4.2975 4.3484 4.3484 4.5359 4.5359 4.6686 4.6686 4.8552 4.8552 5.0635 5.0635 5.1812 5.1812 5.4652 5.4652 5.5702 5.5702 5.6568 5.6568 6.3321 6.3321 6.4151 6.4151 6.5159 6.5159 6.7120 6.7120 7.1170 7.1170 7.6973 7.6973 8.5939 8.5939 8.9699 8.9699 9.0919 9.0919 9.1086 9.1086 9.5710 9.5710 9.8461 9.8461 10.0864 10.0864 10.8031 10.8032 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 = 0.0000-0.5774-0.5846 ( 21204 PWs) bands (ev): -49.5530 -49.5530 -49.5530 -49.5530 -26.2411 -26.2411 -26.2411 -26.2411 -25.6115 -25.6115 -25.6115 -25.6115 -25.5550 -25.5550 -25.5550 -25.5550 -19.8144 -19.8144 -19.8144 -19.8144 -6.5064 -6.5064 -6.5064 -6.5064 -5.0443 -5.0443 -5.0443 -5.0443 -4.6255 -4.6255 -4.6255 -4.6255 -4.2805 -4.2805 -4.2805 -4.2805 -3.8982 -3.8982 -3.8982 -3.8982 -3.7512 -3.7512 -3.7512 -3.7512 3.7500 3.7500 3.7500 3.7500 4.3554 4.3554 4.3554 4.3554 4.6638 4.6638 4.6638 4.6638 4.9854 4.9854 4.9854 4.9854 5.3916 5.3916 5.3916 5.3916 5.4703 5.4703 5.4703 5.4703 6.3878 6.3878 6.3878 6.3878 6.5173 6.5173 6.5173 6.5173 7.5747 7.5747 7.5747 7.5747 8.8562 8.8562 8.8562 8.8562 9.2527 9.2527 9.2527 9.2527 9.4743 9.4743 9.4743 9.4743 10.1688 10.1688 10.1688 10.1688 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 ( 21233 PWs) bands (ev): -49.5667 -49.5667 -49.5393 -49.5393 -26.2716 -26.2716 -26.2235 -26.2235 -25.6409 -25.6409 -25.6308 -25.6308 -25.5921 -25.5921 -25.4535 -25.4535 -19.8163 -19.8163 -19.8132 -19.8132 -6.5054 -6.5054 -6.4858 -6.4858 -5.3063 -5.3063 -4.9076 -4.9076 -4.6839 -4.6839 -4.4389 -4.4389 -4.1472 -4.1472 -4.1311 -4.1311 -4.0684 -4.0684 -3.8990 -3.8990 -3.8191 -3.8191 -3.7669 -3.7669 3.5010 3.5010 3.6483 3.6483 3.8972 3.8972 4.5287 4.5287 4.6673 4.6673 4.7735 4.7735 4.9387 4.9387 4.9896 4.9896 5.4540 5.4540 5.5836 5.5836 5.6056 5.6056 5.6246 5.6246 6.0005 6.0005 6.1675 6.1675 6.2696 6.2696 6.9386 6.9386 7.3410 7.3410 7.7936 7.7936 7.9683 7.9683 9.0195 9.0195 9.0252 9.0252 9.2158 9.2158 9.4991 9.4991 10.1843 10.1843 10.3455 10.3455 10.4368 10.4368 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 0.9985 0.9985 0.0018 0.0018 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 0.2923 ( 21180 PWs) bands (ev): -49.5627 -49.5627 -49.5433 -49.5433 -26.2611 -26.2611 -26.2275 -26.2275 -25.6252 -25.6252 -25.6176 -25.6176 -25.5978 -25.5978 -25.4846 -25.4846 -19.8157 -19.8157 -19.8135 -19.8135 -6.5056 -6.5056 -6.4950 -6.4950 -5.2237 -5.2237 -4.9205 -4.9205 -4.7575 -4.7575 -4.4863 -4.4863 -4.2027 -4.2027 -4.0815 -4.0815 -3.9698 -3.9698 -3.9255 -3.9255 -3.8656 -3.8656 -3.7554 -3.7554 3.7673 3.7673 3.8032 3.8032 4.0303 4.0303 4.3711 4.3711 4.4456 4.4456 4.5742 4.5742 4.9658 4.9658 5.0888 5.0888 5.1929 5.1929 5.3152 5.3152 5.7847 5.7847 5.9624 5.9624 6.0672 6.0672 6.4177 6.4177 6.6497 6.6497 6.8666 6.8666 7.0700 7.0700 7.2486 7.2486 8.7451 8.7451 8.9938 8.9938 9.0565 9.0565 9.1885 9.1885 9.4462 9.4462 10.0085 10.0085 10.1280 10.1280 10.3995 10.3995 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 0.4330-0.5846 ( 21180 PWs) bands (ev): -49.5530 -49.5530 -49.5530 -49.5530 -26.2411 -26.2411 -26.2411 -26.2411 -25.6115 -25.6115 -25.6115 -25.6115 -25.5550 -25.5550 -25.5550 -25.5550 -19.8144 -19.8144 -19.8144 -19.8144 -6.5065 -6.5065 -6.5052 -6.5052 -5.0701 -5.0701 -4.9993 -4.9993 -4.7636 -4.7636 -4.5746 -4.5746 -4.2468 -4.2468 -4.1115 -4.1115 -4.0007 -4.0007 -3.9031 -3.9031 -3.8241 -3.8241 -3.7094 -3.7094 3.9669 3.9669 3.9774 3.9774 4.0673 4.0673 4.0857 4.0857 4.6253 4.6253 4.6587 4.6587 4.8851 4.8851 4.9489 4.9489 5.4080 5.4080 5.4123 5.4123 5.5971 5.5971 5.6495 5.6495 6.3383 6.3383 6.3696 6.3696 6.6974 6.6974 6.7956 6.7956 7.2238 7.2238 7.2845 7.2845 8.9079 8.9079 8.9456 8.9456 9.2315 9.2315 9.2369 9.2369 9.4227 9.4227 9.4416 9.4416 10.4217 10.4217 10.4285 10.4285 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 7.8824 ev ! total energy = -482.37640704 Ry Harris-Foulkes estimate = -482.37640704 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -181.83069619 Ry hartree contribution = 119.44270771 Ry xc contribution = -108.22784738 Ry ewald contribution = -311.76038007 Ry smearing contrib. (-TS) = -0.00019112 Ry convergence has been achieved in 12 iterations Writing output data file BaTiSe3.save init_run : 2.37s CPU 2.51s WALL ( 1 calls) electrons : 111.97s CPU 112.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.07s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 97.76s CPU 98.53s WALL ( 13 calls) sum_band : 13.09s CPU 13.19s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 0.99s CPU 1.01s WALL ( 13 calls) mix_rho : 0.07s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 324 calls) cegterg : 95.14s CPU 95.83s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.52s WALL ( 156 calls) addusdens : 0.51s CPU 0.53s WALL ( 13 calls) Called by *egterg: h_psi : 61.25s CPU 61.93s WALL ( 818 calls) s_psi : 2.00s CPU 2.06s WALL ( 818 calls) g_psi : 0.12s CPU 0.10s WALL ( 650 calls) cdiaghg : 21.62s CPU 21.62s WALL ( 794 calls) cegterg:over : 4.14s CPU 4.17s WALL ( 650 calls) cegterg:upda : 3.22s CPU 3.24s WALL ( 650 calls) cegterg:last : 1.42s CPU 1.41s WALL ( 168 calls) cdiaghg:chol : 0.87s CPU 0.86s WALL ( 794 calls) cdiaghg:inve : 0.59s CPU 0.61s WALL ( 794 calls) cdiaghg:para : 1.25s CPU 1.33s WALL ( 1588 calls) Called by h_psi: h_psi:vloc : 55.26s CPU 56.01s WALL ( 818 calls) h_psi:vnl : 5.85s CPU 5.79s WALL ( 818 calls) add_vuspsi : 2.67s CPU 2.70s WALL ( 818 calls) General routines calbec : 4.27s CPU 4.15s WALL ( 974 calls) fft : 0.21s CPU 0.20s WALL ( 249 calls) fftw : 64.14s CPU 65.05s WALL ( 193816 calls) Parallel routines fft_scatter : 43.69s CPU 44.13s WALL ( 194065 calls) PWSCF : 2m 1.39s CPU 2m 4.71s WALL This run was terminated on: 23:50:38 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=