Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:44 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 18 5 2272 516 83 Max 51 19 6 2278 541 88 Sum 1801 673 199 81933 19073 3077 bravais-lattice index = 14 lattice parameter (alat) = 7.7687 a.u. unit-cell volume = 537.8978 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 7.768664 celldm(2)= 1.000000 celldm(3)= 1.324739 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 1.324739 ) 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 0.754866 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Te 6.00 127.60000 Te( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( -0.6623693 ) 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 ) ( 0.6623693 ) 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 ) ( -0.6623693 ) 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 ) ( -0.6623693 ) 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 ) ( 0.6623693 ) 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 ) ( 0.6623693 ) 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 ) ( 0.6623693 ) 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 ) ( -0.6623693 ) 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 ) ( 0.6623693 ) 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 ) ( 0.6623693 ) 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 ) ( -0.6623693 ) 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 ) ( -0.6623693 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1509732), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.3019464), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1509732), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.3019464), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1509732), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.3019464), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1509732), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.3019464), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1509732), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.3019464), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1509732), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.3019464), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1509732), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.3019464), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1509732), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.3019464), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1509732), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.3019464), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1509732), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.3019464), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 81933 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 19073 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 142, 40) NL pseudopotentials 0.15 Mb ( 71, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2278) G-vector shells 0.01 Mb ( 1086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 142, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 31.99922, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 44.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.2 total cpu time spent up to now is 8.3 secs total energy = -187.42897003 Ry Harris-Foulkes estimate = -187.46678423 Ry estimated scf accuracy < 0.07999743 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 10.2 secs total energy = -187.42502839 Ry Harris-Foulkes estimate = -187.46217475 Ry estimated scf accuracy < 0.06763956 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -187.44511080 Ry Harris-Foulkes estimate = -187.44880610 Ry estimated scf accuracy < 0.00964782 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 2.4 total cpu time spent up to now is 13.6 secs total energy = -187.44662107 Ry Harris-Foulkes estimate = -187.44670348 Ry estimated scf accuracy < 0.00021933 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-07, avg # of iterations = 3.8 total cpu time spent up to now is 16.2 secs total energy = -187.44678191 Ry Harris-Foulkes estimate = -187.44679432 Ry estimated scf accuracy < 0.00003105 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs total energy = -187.44678787 Ry Harris-Foulkes estimate = -187.44678793 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 4.2 total cpu time spent up to now is 20.8 secs total energy = -187.44678830 Ry Harris-Foulkes estimate = -187.44678835 Ry estimated scf accuracy < 0.00000029 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 1.0 total cpu time spent up to now is 22.2 secs total energy = -187.44678824 Ry Harris-Foulkes estimate = -187.44678831 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 23.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2391 PWs) bands (ev): -1.3260 -1.3260 1.8196 1.8196 5.4632 5.4632 6.5393 6.5393 6.6071 6.6071 7.1634 7.1634 8.4267 8.4267 8.6709 8.6709 9.3389 9.3389 10.0086 10.0086 11.0050 11.0050 11.0185 11.0185 11.4971 11.4971 12.1061 12.1061 13.7932 13.7932 14.0872 14.0872 14.8890 14.8890 15.6473 15.6473 15.8242 15.8242 15.9952 15.9952 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 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 0.1510 ( 2367 PWs) bands (ev): -1.1361 -1.1361 1.2562 1.2562 6.2110 6.2110 6.7210 6.7210 6.7714 6.7714 7.4536 7.4536 8.3913 8.3913 8.8234 8.8234 9.1776 9.1776 9.1778 9.1778 10.5314 10.5314 10.7866 10.7866 12.0063 12.0063 12.7913 12.7913 12.7987 12.7987 13.0159 13.0159 15.6585 15.6585 15.7210 15.7210 15.9291 15.9291 16.6428 16.6428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3019 ( 2373 PWs) bands (ev): -0.5846 -0.5846 0.2676 0.2676 7.2339 7.2339 7.2374 7.2374 7.6122 7.6122 7.8982 7.8982 7.9579 7.9579 8.2022 8.2022 9.2658 9.2658 9.3760 9.3760 9.9454 9.9454 9.9981 9.9981 10.9950 10.9950 11.2205 11.2205 13.7166 13.7166 14.1866 14.1866 14.9301 14.9301 15.1216 15.1216 17.2418 17.2418 17.7347 17.7347 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 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 0.1443-0.0000 ( 2371 PWs) bands (ev): -1.1545 -1.1545 1.7036 1.7036 5.6850 5.6850 6.6210 6.6210 6.8167 6.8167 7.0789 7.0789 8.2621 8.2621 8.5322 8.5322 9.1256 9.1256 9.9152 9.9152 10.5476 10.5476 11.0553 11.0553 11.4672 11.4672 11.7152 11.7152 13.8741 13.8741 14.0664 14.0664 14.3834 14.3834 15.6164 15.6164 16.1550 16.1550 16.7269 16.7269 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 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 0.1443 0.1510 ( 2376 PWs) bands (ev): -0.9714 -0.9714 1.2403 1.2403 6.0541 6.0541 6.7906 6.7906 7.2227 7.2227 7.3727 7.3727 8.1566 8.1566 8.6025 8.6025 8.8391 8.8391 9.3996 9.3996 10.4582 10.4582 10.6686 10.6686 11.7975 11.7975 12.5453 12.5453 12.7897 12.7897 13.2371 13.2371 14.6318 14.6318 15.4024 15.4024 16.6825 16.6825 17.1061 17.1061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.3019 ( 2378 PWs) bands (ev): -0.4437 -0.4437 0.3559 0.3559 6.7100 6.7100 7.2617 7.2617 7.4798 7.4798 7.9217 7.9217 8.1256 8.1256 8.1616 8.1616 9.1894 9.1894 9.4351 9.4351 9.8918 9.8918 9.9963 9.9963 11.4112 11.4112 11.5601 11.5601 13.0766 13.0766 13.8597 13.8597 14.1098 14.1098 14.7910 14.7910 17.2985 17.2985 17.5305 17.5305 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 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 ( 2394 PWs) bands (ev): -0.6683 -0.6683 1.4338 1.4338 6.3015 6.3015 6.5521 6.5521 6.7331 6.7331 7.3798 7.3798 7.8124 7.8124 8.4317 8.4317 8.6485 8.6485 9.8916 9.8916 9.9776 9.9776 10.9641 10.9641 11.0845 11.0845 11.5206 11.5206 13.0045 13.0045 13.3806 13.3806 14.6740 14.6740 15.5855 15.5855 16.4170 16.4170 17.6691 17.6691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1510 ( 2381 PWs) bands (ev): -0.5084 -0.5084 1.1744 1.1744 6.1243 6.1243 6.7110 6.7110 6.8932 6.8932 7.7151 7.7151 8.0170 8.0170 8.3944 8.3944 8.6549 8.6549 9.5668 9.5668 10.1611 10.1611 10.4793 10.4793 11.2161 11.2161 12.1323 12.1323 12.5777 12.5777 12.9345 12.9345 14.5101 14.5101 15.2013 15.2013 16.2572 16.2572 16.9347 16.9347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3019 ( 2379 PWs) bands (ev): -0.0602 -0.0602 0.5719 0.5719 6.2169 6.2169 6.5919 6.5919 7.3266 7.3266 7.8748 7.8748 8.1528 8.1528 8.5435 8.5435 9.1224 9.1224 9.4567 9.4567 9.8952 9.8952 10.0031 10.0031 11.4554 11.4554 11.8919 11.8919 12.4161 12.4161 13.2086 13.2086 13.4439 13.4439 14.2782 14.2782 16.5281 16.5281 16.8989 16.8989 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2392 PWs) bands (ev): 0.0224 0.0224 1.1113 1.1113 5.4606 5.4606 6.7769 6.7769 7.1459 7.1459 7.4955 7.4955 8.2278 8.2278 8.4164 8.4164 8.6753 8.6753 9.5508 9.5508 10.0969 10.0969 10.2485 10.2485 11.0302 11.0302 11.4119 11.4119 11.6089 11.6089 12.4500 12.4500 14.9102 14.9102 15.9507 15.9507 16.5718 16.5718 17.5892 17.5892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1510 ( 2387 PWs) bands (ev): 0.1348 0.1348 1.0258 1.0258 5.5565 5.5565 6.6007 6.6007 6.9364 6.9364 7.6180 7.6180 8.3626 8.3626 8.5207 8.5207 8.8945 8.8945 9.4589 9.4589 9.9760 9.9760 10.2678 10.2678 10.9864 10.9864 11.2915 11.2915 11.7773 11.7773 12.6339 12.6339 14.8973 14.8973 15.0790 15.0790 15.6387 15.6387 17.0979 17.0979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3019 ( 2391 PWs) bands (ev): 0.4267 0.4267 0.7733 0.7733 5.7489 5.7489 6.0648 6.0648 7.3391 7.3391 7.8580 7.8580 8.0969 8.0969 8.5742 8.5742 9.1488 9.1488 9.4164 9.4164 9.9981 9.9981 10.0968 10.0968 10.7551 10.7551 10.9589 10.9589 12.6269 12.6269 13.0446 13.0446 13.7647 13.7647 14.2474 14.2474 15.7805 15.7805 16.7333 16.7333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2382 PWs) bands (ev): 0.6628 0.6628 0.6934 0.6934 4.9188 4.9188 6.7765 6.7765 7.4302 7.4302 7.5104 7.5104 8.5830 8.5830 8.7752 8.7752 9.1480 9.1480 9.2349 9.2349 9.7500 9.7500 10.0162 10.0162 10.6600 10.6600 11.0794 11.0794 11.3740 11.3740 12.0868 12.0868 14.9381 14.9381 16.1832 16.1832 16.7046 16.7046 17.2377 17.2377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1510 ( 2390 PWs) bands (ev): 0.6987 0.6987 0.7204 0.7204 5.0547 5.0547 6.8382 6.8382 6.9735 6.9735 7.5741 7.5741 8.4620 8.4620 8.7218 8.7218 9.0299 9.0299 9.3464 9.3464 9.8695 9.8695 10.1694 10.1694 10.7216 10.7216 10.9722 10.9722 11.5834 11.5834 12.4936 12.4936 14.7393 14.7393 15.0375 15.0375 15.6883 15.6883 17.2276 17.2276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3019 ( 2388 PWs) bands (ev): 0.7582 0.7582 0.7650 0.7650 5.4232 5.4232 6.0326 6.0326 7.3314 7.3314 7.8555 7.8555 8.0489 8.0489 8.4946 8.4946 9.1323 9.1323 9.4516 9.4516 10.0212 10.0212 10.2019 10.2019 10.4464 10.4464 10.6064 10.6064 12.3620 12.3620 13.4410 13.4410 13.6102 13.6102 14.5899 14.5899 15.4519 15.4519 16.7396 16.7396 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 0.9999 0.9999 0.0344 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2390 PWs) bands (ev): -0.8250 -0.8250 1.5155 1.5155 6.1116 6.1116 6.6703 6.6703 6.8212 6.8212 7.2211 7.2211 7.9741 7.9741 8.3169 8.3169 8.7369 8.7369 9.9296 9.9296 10.0082 10.0082 11.0348 11.0348 11.2317 11.2317 11.5987 11.5987 13.4284 13.4284 14.0915 14.0915 14.4676 14.4676 14.6036 14.6036 17.0829 17.0829 17.3962 17.3962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1510 ( 2371 PWs) bands (ev): -0.6570 -0.6570 1.1999 1.2000 6.0870 6.0870 6.8124 6.8124 7.0533 7.0533 7.7389 7.7389 7.9416 7.9416 8.1386 8.1386 8.8205 8.8205 9.5372 9.5372 10.2319 10.2319 10.5440 10.5440 11.3188 11.3188 12.2268 12.2268 12.8727 12.8727 13.4558 13.4558 13.8293 13.8293 15.0840 15.0840 17.1809 17.1809 17.3505 17.3505 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3019 ( 2380 PWs) bands (ev): -0.1808 -0.1808 0.5086 0.5086 6.3473 6.3473 6.8526 6.8526 7.3137 7.3137 7.8110 7.8110 8.1364 8.1364 8.4849 8.4849 9.1832 9.1832 9.4512 9.4512 9.8725 9.8725 9.9995 9.9995 11.6652 11.6652 11.9694 11.9694 12.3661 12.3661 12.9633 12.9633 13.6195 13.6195 14.5554 14.5554 17.2711 17.2711 17.2858 17.2858 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 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2392 PWs) bands (ev): -0.2320 -0.2320 1.2464 1.2464 5.9444 5.9444 6.7228 6.7228 6.8830 6.8830 7.3641 7.3641 8.0927 8.0927 8.2632 8.2632 8.4099 8.4099 9.5981 9.5981 10.1190 10.1190 10.7445 10.7445 11.0419 11.0419 11.4904 11.4904 12.3666 12.3666 13.2239 13.2239 14.4601 14.4601 14.6102 14.6102 16.8389 16.8389 17.3960 17.3960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1510 ( 2383 PWs) bands (ev): -0.0992 -0.0992 1.1030 1.1030 6.0408 6.0408 6.4373 6.4373 6.8917 6.8917 7.5748 7.5748 7.9811 7.9811 8.5076 8.5076 8.8306 8.8306 9.5467 9.5467 9.9938 9.9938 10.4220 10.4220 11.0397 11.0397 11.7713 11.7713 12.0207 12.0207 13.0723 13.0723 13.7345 13.7345 15.1138 15.1138 16.7636 16.7636 17.3948 17.3948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.3019 ( 2379 PWs) bands (ev): 0.2589 0.2589 0.7218 0.7218 6.0785 6.0785 6.1892 6.1892 7.2696 7.2696 7.6690 7.6690 8.0834 8.0834 8.6373 8.6373 9.2282 9.2282 9.3897 9.3897 9.9188 9.9188 10.0959 10.0959 11.0274 11.0274 11.4131 11.4131 12.0508 12.0508 12.7287 12.7287 13.6301 13.6301 14.9098 14.9098 16.6455 16.6455 17.2035 17.2035 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 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2383 PWs) bands (ev): 0.4424 0.4424 0.9354 0.9354 5.0601 5.0601 6.6745 6.6745 7.2219 7.2219 7.5511 7.5511 8.2759 8.2759 8.5721 8.5721 8.8505 8.8505 9.4072 9.4072 10.1878 10.1878 10.3072 10.3072 10.9323 10.9323 11.1527 11.1527 11.4411 11.4411 12.4498 12.4498 14.3198 14.3198 14.8070 14.8070 16.5616 16.5616 17.4609 17.4609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1510 ( 2398 PWs) bands (ev): 0.5114 0.5114 0.9159 0.9159 5.2221 5.2221 6.6523 6.6523 7.0968 7.0968 7.4097 7.4097 8.1591 8.1591 8.6154 8.6154 9.0617 9.0617 9.4125 9.4125 9.9733 9.9733 10.3688 10.3688 10.8779 10.8779 11.0370 11.0370 11.5077 11.5077 12.9641 12.9641 13.6352 13.6352 14.8070 14.8070 16.9105 16.9105 17.4433 17.4433 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 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.3019 ( 2393 PWs) bands (ev): 0.6733 0.6733 0.8348 0.8348 5.6128 5.6128 6.1390 6.1390 7.2469 7.2469 7.5438 7.5438 8.0554 8.0554 8.4859 8.4859 9.1116 9.1116 9.4439 9.4439 9.8743 9.8743 10.2786 10.2786 10.5905 10.5905 10.7408 10.7408 11.9258 11.9258 12.6677 12.6677 14.1441 14.1441 15.5072 15.5072 15.9247 15.9247 17.0285 17.0285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2390 PWs) bands (ev): 0.3507 0.3507 1.0488 1.0488 5.2439 5.2439 6.6221 6.6221 6.8560 6.8560 7.6567 7.6567 8.0500 8.0500 8.3123 8.3123 8.9091 8.9091 9.5071 9.5071 10.3122 10.3122 10.5251 10.5251 11.0250 11.0250 11.4181 11.4181 11.7525 11.7525 13.3581 13.3581 13.4492 13.4492 13.5540 13.5540 16.3487 16.3487 17.9203 17.9203 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 0.9998 0.9998 0.6890 0.6890 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1510 ( 2398 PWs) bands (ev): 0.4322 0.4322 1.0032 1.0032 5.4525 5.4525 6.6428 6.6428 6.7255 6.7255 7.5162 7.5162 7.9217 7.9217 8.5108 8.5108 9.1280 9.1280 9.4218 9.4218 10.0826 10.0826 10.4855 10.4855 10.9593 10.9593 11.3670 11.3670 11.4854 11.4854 12.6218 12.6218 13.5899 13.5899 14.7694 14.7694 16.7523 16.7523 17.8795 17.8795 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 0.1366 0.1366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3019 ( 2379 PWs) bands (ev): 0.6332 0.6332 0.8599 0.8599 5.8860 5.8860 6.2611 6.2611 6.9734 6.9734 7.3847 7.3847 7.9885 7.9885 8.4970 8.4970 9.0819 9.0819 9.4127 9.4127 9.8283 9.8283 10.2897 10.2897 10.7663 10.7663 10.9410 10.9410 11.6312 11.6312 12.0808 12.0808 14.5433 14.5433 15.7779 15.7779 17.2578 17.2578 17.4830 17.4830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2392 PWs) bands (ev): 0.7626 0.7626 0.8628 0.8628 4.8587 4.8587 6.5229 6.5229 6.7055 6.7055 7.8826 7.8826 8.0908 8.0908 8.4627 8.4627 9.2749 9.2749 9.6492 9.6492 10.2444 10.2444 10.4194 10.4194 10.9723 10.9723 11.3034 11.3034 11.6230 11.6230 12.8130 12.8130 12.9837 12.9837 13.5327 13.5327 16.2462 16.2462 18.0658 18.0658 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 0.9139 0.9139 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1510 ( 2400 PWs) bands (ev): 0.7852 0.7852 0.8769 0.8769 5.1357 5.1357 6.5219 6.5219 6.6990 6.6990 7.7580 7.7580 8.0918 8.0918 8.5083 8.5083 8.9086 8.9086 9.3776 9.3776 10.1170 10.1170 10.5566 10.5566 10.9462 10.9462 11.2262 11.2262 11.3485 11.3485 12.3547 12.3547 13.6893 13.6893 14.4358 14.4358 16.6210 16.6210 18.0688 18.0688 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.3019 ( 2385 PWs) bands (ev): 0.8249 0.8249 0.8973 0.8973 5.8445 5.8445 6.4069 6.4069 6.7492 6.7492 7.3032 7.3032 7.9786 7.9786 8.2077 8.2078 8.9681 8.9681 9.4129 9.4129 9.7343 9.7343 10.2902 10.2902 10.8651 10.8651 10.9733 10.9733 11.4112 11.4112 11.8249 11.8249 15.2673 15.2673 15.7878 15.7878 17.1674 17.1674 17.7650 17.7650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5649 ev ! total energy = -187.44678827 Ry Harris-Foulkes estimate = -187.44678827 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.49871546 Ry hartree contribution = 21.32086430 Ry xc contribution = -81.10826688 Ry ewald contribution = -144.15801183 Ry smearing contrib. (-TS) = -0.00008932 Ry convergence has been achieved in 9 iterations Writing output data file TePt.save init_run : 1.26s CPU 1.35s WALL ( 1 calls) electrons : 19.86s CPU 20.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.56s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 15.52s CPU 15.95s WALL ( 10 calls) sum_band : 3.48s CPU 3.52s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.84s CPU 0.87s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 630 calls) cegterg : 14.75s CPU 15.03s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.21s WALL ( 300 calls) addusdens : 0.64s CPU 0.64s WALL ( 10 calls) Called by *egterg: h_psi : 8.60s CPU 9.02s WALL ( 1158 calls) s_psi : 0.90s CPU 0.79s WALL ( 1158 calls) g_psi : 0.02s CPU 0.02s WALL ( 828 calls) cdiaghg : 4.51s CPU 4.40s WALL ( 1098 calls) cegterg:over : 0.40s CPU 0.42s WALL ( 828 calls) cegterg:upda : 0.25s CPU 0.29s WALL ( 828 calls) cegterg:last : 0.13s CPU 0.16s WALL ( 331 calls) cdiaghg:chol : 0.27s CPU 0.25s WALL ( 1098 calls) cdiaghg:inve : 0.15s CPU 0.12s WALL ( 1098 calls) cdiaghg:para : 0.30s CPU 0.27s WALL ( 2196 calls) Called by h_psi: h_psi:vloc : 7.03s CPU 7.31s WALL ( 1158 calls) h_psi:vnl : 1.56s CPU 1.68s WALL ( 1158 calls) add_vuspsi : 0.88s CPU 0.93s WALL ( 1158 calls) General routines calbec : 0.88s CPU 0.96s WALL ( 1458 calls) fft : 0.06s CPU 0.09s WALL ( 304 calls) ffts : 0.03s CPU 0.01s WALL ( 80 calls) fftw : 7.40s CPU 7.78s WALL ( 167512 calls) interpolate : 0.04s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.76s CPU 3.96s WALL ( 167896 calls) PWSCF : 23.74s CPU 26.04s WALL This run was terminated on: 21: 8:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=