Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10: 4 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 38 13 4 1410 273 46 Max 39 14 5 1417 288 50 Sum 1373 481 145 50859 10089 1769 bravais-lattice index = 14 lattice parameter (alat) = 5.1949 a.u. unit-cell volume = 183.3348 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 646.0000 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)= 5.194857 celldm(2)= 1.000000 celldm(3)= 1.307748 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.307748 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.764673 ) PseudoPot. # 1 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Rh 17.00 102.90550 Rh( 1.00) V 13.00 50.94150 V( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1092390), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2184780), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3277171), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1092390), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2184780), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.3277171), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1092390), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2184780), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.3277171), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1092390), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2184780), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.3277171), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1092390), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2184780), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.3277171), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1092390), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2184780), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.3277171), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1092390), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2184780), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.3277171), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1092390), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2184780), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.3277171), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1092390), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2184780), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.3277171), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1092390), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2184780), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.3277171), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1092390), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2184780), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.3277171), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1092390), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2184780), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.3277171), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1092390), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2184780), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.3277171), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1092390), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2184780), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.3277171), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1092390), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2184780), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.3277171), wk = 0.0141093 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0070547 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0141093 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0141093 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0141093 k( 9) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0070547 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0141093 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0141093 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0141093 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0070547 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0141093 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0141093 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0141093 k( 17) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0070547 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0141093 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0141093 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0141093 k( 21) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0070547 k( 22) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0141093 k( 23) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0141093 k( 24) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0141093 k( 25) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0141093 k( 26) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0282187 k( 27) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0282187 k( 28) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0282187 k( 29) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0141093 k( 30) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0282187 k( 31) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0282187 k( 32) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0282187 k( 33) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0141093 k( 34) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0282187 k( 35) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0282187 k( 36) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0282187 k( 37) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0070547 k( 38) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0141093 k( 39) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0141093 k( 40) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0141093 k( 41) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0141093 k( 42) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0282187 k( 43) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0282187 k( 44) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0282187 k( 45) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0141093 k( 46) = ( 0.2222222 0.4444444 0.1428571), wk = 0.0282187 k( 47) = ( 0.2222222 0.4444444 0.2857143), wk = 0.0282187 k( 48) = ( 0.2222222 0.4444444 0.4285714), wk = 0.0282187 k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0070547 k( 50) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0141093 k( 51) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0141093 k( 52) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0141093 k( 53) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0141093 k( 54) = ( 0.3333333 0.4444444 0.1428571), wk = 0.0282187 k( 55) = ( 0.3333333 0.4444444 0.2857143), wk = 0.0282187 k( 56) = ( 0.3333333 0.4444444 0.4285714), wk = 0.0282187 k( 57) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0070547 k( 58) = ( 0.4444444 0.4444444 0.1428571), wk = 0.0141093 k( 59) = ( 0.4444444 0.4444444 0.2857143), wk = 0.0141093 k( 60) = ( 0.4444444 0.4444444 0.4285714), wk = 0.0141093 Dense grid: 50859 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 10089 G-vectors FFT dimensions: ( 25, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 78, 38) NL pseudopotentials 0.04 Mb ( 39, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1414) G-vector shells 0.01 Mb ( 683) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 78, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 29.99860, renormalised to 30.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 33.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.0 secs total energy = -371.74900061 Ry Harris-Foulkes estimate = -372.12358066 Ry estimated scf accuracy < 0.44452902 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 3.2 total cpu time spent up to now is 8.9 secs total energy = -370.13092029 Ry Harris-Foulkes estimate = -374.17460945 Ry estimated scf accuracy < 29.33258342 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 3.3 total cpu time spent up to now is 11.7 secs total energy = -372.06237583 Ry Harris-Foulkes estimate = -372.07736074 Ry estimated scf accuracy < 0.13544968 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 1.1 total cpu time spent up to now is 13.4 secs total energy = -372.06487881 Ry Harris-Foulkes estimate = -372.06872044 Ry estimated scf accuracy < 0.02617364 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-05, avg # of iterations = 1.7 total cpu time spent up to now is 15.7 secs total energy = -372.06519234 Ry Harris-Foulkes estimate = -372.06620761 Ry estimated scf accuracy < 0.00364020 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 3.2 total cpu time spent up to now is 18.1 secs total energy = -372.06594314 Ry Harris-Foulkes estimate = -372.06601981 Ry estimated scf accuracy < 0.00024129 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-07, avg # of iterations = 2.5 total cpu time spent up to now is 20.2 secs total energy = -372.06598033 Ry Harris-Foulkes estimate = -372.06598113 Ry estimated scf accuracy < 0.00000265 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-09, avg # of iterations = 3.8 total cpu time spent up to now is 23.0 secs total energy = -372.06598142 Ry Harris-Foulkes estimate = -372.06598186 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 2.5 total cpu time spent up to now is 25.2 secs total energy = -372.06598162 Ry Harris-Foulkes estimate = -372.06598164 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.9 total cpu time spent up to now is 27.0 secs total energy = -372.06598162 Ry Harris-Foulkes estimate = -372.06598164 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 2.1 total cpu time spent up to now is 29.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1249 PWs) bands (ev): -58.6730 -58.6730 -44.3802 -44.3802 -29.1683 -29.1683 -25.3173 -25.3173 -25.1683 -25.1683 -18.6432 -18.6432 -17.8516 -17.8516 -17.6919 -17.6919 12.4445 12.4445 14.5982 14.5982 14.9132 14.9132 17.7516 17.7516 17.8780 17.8780 19.2918 19.2918 19.4855 19.4855 20.9771 20.9771 22.2847 22.2847 22.4297 22.4297 22.5191 22.5191 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 k = 0.0000 0.0000 0.1092 ( 1252 PWs) bands (ev): -58.6729 -58.6729 -44.3805 -44.3805 -29.1681 -29.1681 -25.3167 -25.3167 -25.1675 -25.1675 -18.6478 -18.6478 -17.8576 -17.8576 -17.6931 -17.6931 12.7340 12.7340 14.7493 14.7493 15.0094 15.0094 17.8363 17.8363 17.9669 17.9669 19.2222 19.2222 19.4164 19.4164 20.7948 20.7948 22.1271 22.1271 22.1760 22.1760 22.2617 22.2617 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 k = 0.0000 0.0000 0.2185 ( 1268 PWs) bands (ev): -58.6726 -58.6726 -44.3810 -44.3810 -29.1677 -29.1677 -25.3155 -25.3155 -25.1658 -25.1658 -18.6583 -18.6583 -17.8708 -17.8708 -17.6961 -17.6961 13.5171 13.5171 15.1386 15.1386 15.2557 15.2557 18.0590 18.0590 18.2041 18.2041 18.8151 18.8151 19.4951 19.4951 20.1462 20.1462 21.4599 21.4599 21.5423 21.5423 21.7923 21.7923 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 k = 0.0000 0.0000 0.3277 ( 1288 PWs) bands (ev): -58.6723 -58.6723 -44.3815 -44.3815 -29.1673 -29.1673 -25.3145 -25.3145 -25.1645 -25.1645 -18.6670 -18.6670 -17.8814 -17.8814 -17.6986 -17.6986 14.3793 14.3793 15.4984 15.4984 15.5832 15.5832 18.2646 18.2646 18.4149 18.4149 18.4714 18.4714 19.0077 19.0077 19.5906 19.5906 20.8520 20.8520 20.9684 20.9684 20.9847 20.9847 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 k = 0.0000 0.1111-0.0000 ( 1243 PWs) bands (ev): -58.6696 -58.6696 -44.3753 -44.3753 -29.1760 -29.1760 -25.3212 -25.3212 -25.1853 -25.1853 -18.6527 -18.6527 -17.8632 -17.8632 -17.7110 -17.7110 12.7506 12.7506 14.7798 14.7798 15.1154 15.1154 17.6274 17.6274 17.9209 17.9209 19.1606 19.1606 19.5580 19.5580 20.9478 20.9478 21.4991 21.4991 22.0406 22.0406 22.3651 22.3651 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 k = 0.0000 0.1111 0.1092 ( 1251 PWs) bands (ev): -58.6695 -58.6695 -44.3755 -44.3755 -29.1760 -29.1760 -25.3212 -25.3212 -25.1847 -25.1847 -18.6564 -18.6564 -17.8684 -17.8684 -17.7119 -17.7119 13.0258 13.0258 14.9251 14.9251 15.2111 15.2111 17.6721 17.6721 17.9674 17.9674 19.1985 19.1985 19.4389 19.4389 20.7335 20.7335 21.2210 21.2210 21.7722 21.7722 22.3739 22.3739 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 k = 0.0000 0.1111 0.2185 ( 1266 PWs) bands (ev): -58.6691 -58.6691 -44.3759 -44.3759 -29.1760 -29.1760 -25.3213 -25.3213 -25.1836 -25.1836 -18.6647 -18.6647 -17.8799 -17.8799 -17.7139 -17.7139 13.7692 13.7692 15.2704 15.2704 15.4755 15.4755 17.7496 17.7496 18.1084 18.1084 19.1381 19.1381 19.2801 19.2801 19.9037 19.9037 20.8572 20.8572 21.3885 21.3885 22.2174 22.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1111 0.3277 ( 1272 PWs) bands (ev): -58.6689 -58.6689 -44.3763 -44.3763 -29.1760 -29.1760 -25.3213 -25.3213 -25.1827 -25.1827 -18.6714 -18.6714 -17.8889 -17.8889 -17.7156 -17.7156 14.6000 14.6000 15.6018 15.6018 15.7357 15.7357 17.8043 17.8043 18.2784 18.2784 18.7803 18.7803 19.0248 19.0248 19.1887 19.1887 20.8603 20.8603 21.2464 21.2464 21.5475 21.5475 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 k = 0.0000 0.2222-0.0000 ( 1250 PWs) bands (ev): -58.6609 -58.6609 -44.3629 -44.3629 -29.1961 -29.1961 -25.3448 -25.3448 -25.2133 -25.2133 -18.6811 -18.6811 -17.9070 -17.9070 -17.7404 -17.7404 13.5853 13.5853 15.1934 15.1934 15.7435 15.7435 17.2183 17.2183 18.1634 18.1634 18.7914 18.7914 19.6331 19.6331 20.2881 20.2881 21.0518 21.0518 21.4861 21.4861 22.0624 22.0624 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 k = 0.0000 0.2222 0.1092 ( 1262 PWs) bands (ev): -58.6608 -58.6608 -44.3629 -44.3629 -29.1966 -29.1966 -25.3464 -25.3464 -25.2133 -25.2133 -18.6824 -18.6824 -17.9097 -17.9097 -17.7408 -17.7408 13.7946 13.7946 15.2936 15.2936 15.8595 15.8595 17.2416 17.2416 18.0704 18.0704 18.8517 18.8517 19.6024 19.6024 20.0516 20.0516 20.9624 20.9624 21.2964 21.2964 22.2524 22.2524 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 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2222 0.2185 ( 1266 PWs) bands (ev): -58.6605 -58.6605 -44.3629 -44.3629 -29.1978 -29.1978 -25.3501 -25.3501 -25.2133 -25.2133 -18.6852 -18.6852 -17.9155 -17.9155 -17.7416 -17.7416 14.3296 14.3296 15.4646 15.4646 16.2215 16.2215 17.3248 17.3248 17.9920 17.9920 18.7551 18.7551 19.4381 19.4381 19.5651 19.5651 20.8455 20.8455 21.3083 21.3083 22.3368 22.3368 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 k = 0.0000 0.2222 0.3277 ( 1263 PWs) bands (ev): -58.6602 -58.6602 -44.3629 -44.3629 -29.1988 -29.1988 -25.3529 -25.3529 -25.2134 -25.2134 -18.6874 -18.6874 -17.9200 -17.9200 -17.7422 -17.7422 14.8923 14.8923 15.5016 15.5016 16.5393 16.5393 17.7278 17.7278 18.0646 18.0646 18.4736 18.4736 18.6550 18.6550 19.4645 19.4645 21.1860 21.1860 21.6512 21.6512 22.1306 22.1306 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 k = 0.0000 0.3333-0.0000 ( 1260 PWs) bands (ev): -58.6511 -58.6511 -44.3488 -44.3488 -29.2199 -29.2199 -25.3931 -25.3931 -25.2213 -25.2213 -18.7217 -18.7217 -17.9691 -17.9691 -17.7515 -17.7515 14.6788 14.6788 15.7286 15.7286 16.5427 16.5427 16.7954 16.7954 18.3352 18.3352 18.5619 18.5619 19.3533 19.3533 19.4334 19.4334 20.9556 20.9556 21.6128 21.6128 21.6592 21.6592 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 k = 0.0000 0.3333 0.1092 ( 1256 PWs) bands (ev): -58.6510 -58.6510 -44.3486 -44.3486 -29.2210 -29.2210 -25.3962 -25.3962 -25.2222 -25.2222 -18.7202 -18.7202 -17.9688 -17.9688 -17.7512 -17.7512 14.7097 14.7097 15.7116 15.7116 16.4595 16.4595 17.1960 17.1960 18.0768 18.0768 18.5776 18.5776 19.3597 19.3597 19.4988 19.4988 21.0072 21.0072 21.5035 21.5035 21.9334 21.9334 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 k = 0.0000 0.3333 0.2185 ( 1261 PWs) bands (ev): -58.6507 -58.6507 -44.3481 -44.3481 -29.2236 -29.2236 -25.4033 -25.4033 -25.2242 -25.2242 -18.7169 -18.7169 -17.9683 -17.9683 -17.7507 -17.7507 14.7787 14.7787 15.4674 15.4674 16.9135 16.9135 17.7684 17.7684 17.8565 17.8565 18.3066 18.3066 19.3457 19.3457 19.6740 19.6740 21.2739 21.2739 21.4122 21.4122 22.2655 22.2655 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 k = 0.0000 0.3333 0.3277 ( 1262 PWs) bands (ev): -58.6504 -58.6504 -44.3477 -44.3477 -29.2256 -29.2256 -25.4089 -25.4089 -25.2258 -25.2258 -18.7142 -18.7142 -17.9677 -17.9677 -17.7504 -17.7504 14.9100 14.9100 15.1505 15.1505 17.5979 17.5979 17.7193 17.7193 17.9803 17.9803 18.3530 18.3530 19.1748 19.1748 19.8432 19.8432 21.4979 21.4979 21.9369 21.9369 22.2792 22.2792 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 k = 0.0000 0.4444-0.0000 ( 1262 PWs) bands (ev): -58.6447 -58.6447 -44.3395 -44.3395 -29.2361 -29.2361 -25.4307 -25.4307 -25.2192 -25.2192 -18.7534 -18.7534 -18.0092 -18.0092 -17.7530 -17.7530 15.4879 15.4879 16.2715 16.2715 16.5044 16.5044 17.0809 17.0809 18.1068 18.1068 18.8285 18.8285 18.9770 18.9770 19.0014 19.0014 20.6496 20.6496 21.3341 21.3341 22.4913 22.4913 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 k = 0.0000 0.4444 0.1092 ( 1268 PWs) bands (ev): -58.6446 -58.6446 -44.3392 -44.3392 -29.2376 -29.2376 -25.4347 -25.4347 -25.2209 -25.2209 -18.7502 -18.7502 -18.0073 -18.0073 -17.7522 -17.7522 15.3484 15.3484 15.7999 15.7999 16.5843 16.5843 17.8567 17.8567 17.9563 17.9563 18.5437 18.5437 19.1130 19.1130 19.2059 19.2059 20.9957 20.9957 21.5882 21.5882 22.3692 22.3692 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 k = 0.0000 0.4444 0.2185 ( 1256 PWs) bands (ev): -58.6442 -58.6442 -44.3384 -44.3384 -29.2410 -29.2410 -25.4436 -25.4436 -25.2244 -25.2244 -18.7428 -18.7428 -18.0029 -18.0029 -17.7503 -17.7503 15.0104 15.0104 15.2607 15.2607 17.1504 17.1504 17.6264 17.6264 18.0763 18.0763 19.0343 19.0343 19.4291 19.4291 19.6866 19.6866 21.6264 21.6264 21.9583 21.9583 22.0732 22.0732 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 k = 0.0000 0.4444 0.3277 ( 1258 PWs) bands (ev): -58.6440 -58.6440 -44.3378 -44.3378 -29.2438 -29.2438 -25.4508 -25.4508 -25.2272 -25.2272 -18.7371 -18.7371 -17.9993 -17.9993 -17.7490 -17.7490 14.7328 14.7328 15.0172 15.0172 17.4199 17.4199 17.6566 17.6566 17.8780 17.8780 19.6596 19.6596 19.9516 19.9516 20.4004 20.4004 21.4769 21.4769 22.1065 22.1065 22.3430 22.3430 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 0.9169 0.9169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111-0.0000 ( 1247 PWs) bands (ev): -58.6662 -58.6662 -44.3704 -44.3704 -29.1837 -29.1837 -25.3226 -25.3226 -25.2050 -25.2050 -18.6615 -18.6615 -17.8703 -17.8703 -17.7342 -17.7342 13.0476 13.0476 14.9711 14.9711 15.2957 15.2957 17.4643 17.4643 17.9491 17.9491 18.9764 18.9764 19.6785 19.6785 20.8942 20.8942 20.9454 20.9454 21.8035 21.8035 22.4766 22.4766 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 k = 0.1111 0.1111 0.1092 ( 1252 PWs) bands (ev): -58.6661 -58.6661 -44.3705 -44.3705 -29.1838 -29.1838 -25.3231 -25.3231 -25.2047 -25.2047 -18.6644 -18.6644 -17.8750 -17.8750 -17.7346 -17.7346 13.3138 13.3138 15.1257 15.1257 15.3769 15.3769 17.5007 17.5007 17.9287 17.9287 18.9813 18.9813 19.5878 19.5878 20.5057 20.5057 20.9917 20.9917 21.8422 21.8422 22.1711 22.1711 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 k = 0.1111 0.1111 0.2185 ( 1257 PWs) bands (ev): -58.6657 -58.6657 -44.3708 -44.3708 -29.1842 -29.1842 -25.3243 -25.3243 -25.2040 -25.2040 -18.6710 -18.6710 -17.8852 -17.8852 -17.7356 -17.7356 14.0341 14.0341 15.5043 15.5043 15.5833 15.5833 17.5585 17.5585 17.9234 17.9234 18.8411 18.8411 19.4266 19.4266 19.8579 19.8579 21.0180 21.0180 21.4990 21.4990 21.7489 21.7489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1111 0.3277 ( 1268 PWs) bands (ev): -58.6655 -58.6655 -44.3710 -44.3710 -29.1845 -29.1845 -25.3251 -25.3251 -25.2035 -25.2035 -18.6765 -18.6765 -17.8933 -17.8933 -17.7366 -17.7366 14.8711 14.8711 15.7776 15.7776 15.7952 15.7952 17.5505 17.5505 18.0595 18.0595 18.5382 18.5382 19.0998 19.0998 19.4019 19.4019 20.9243 20.9243 21.0860 21.0860 21.7694 21.7694 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 k = 0.1111 0.2222-0.0000 ( 1255 PWs) bands (ev): -58.6576 -58.6576 -44.3580 -44.3580 -29.2036 -29.2036 -25.3410 -25.3410 -25.2390 -25.2390 -18.6879 -18.6879 -17.9049 -17.9049 -17.7710 -17.7710 13.8466 13.8466 15.3818 15.3818 15.8767 15.8767 17.0601 17.0601 17.9652 17.9652 18.5621 18.5621 19.8670 19.8670 20.1707 20.1707 21.0405 21.0405 21.3269 21.3269 22.3035 22.3035 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.1092 ( 1259 PWs) bands (ev): -58.6575 -58.6575 -44.3579 -44.3579 -29.2042 -29.2042 -25.3427 -25.3427 -25.2390 -25.2390 -18.6890 -18.6890 -17.9076 -17.9076 -17.7711 -17.7711 14.0638 14.0638 15.5100 15.5100 15.9638 15.9638 17.0858 17.0858 17.8390 17.8390 18.4822 18.4822 19.8067 19.8067 20.1788 20.1788 21.0045 21.0045 21.3381 21.3381 22.1716 22.1716 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 k = 0.1111 0.2222 0.2185 ( 1259 PWs) bands (ev): -58.6571 -58.6571 -44.3578 -44.3578 -29.2055 -29.2055 -25.3467 -25.3467 -25.2393 -25.2393 -18.6914 -18.6914 -17.9133 -17.9133 -17.7713 -17.7713 14.6204 14.6204 15.7215 15.7215 16.2708 16.2708 17.1663 17.1663 17.6920 17.6920 18.2358 18.2358 19.6437 19.6437 19.9643 19.9643 20.8912 20.8912 21.5496 21.5496 21.8969 21.8969 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 0.8131 0.8131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2222 0.3277 ( 1257 PWs) bands (ev): -58.6568 -58.6568 -44.3578 -44.3578 -29.2066 -29.2066 -25.3497 -25.3497 -25.2395 -25.2395 -18.6933 -18.6933 -17.9178 -17.9178 -17.7714 -17.7714 15.2309 15.2309 15.7120 15.7120 16.5345 16.5345 17.4205 17.4205 17.8126 17.8126 18.1324 18.1324 18.9021 18.9021 19.8469 19.8469 20.8911 20.8911 21.3907 21.3907 22.2301 22.2301 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 k = 0.1111 0.3333-0.0000 ( 1256 PWs) bands (ev): -58.6477 -58.6477 -44.3438 -44.3438 -29.2274 -29.2274 -25.3896 -25.3896 -25.2475 -25.2475 -18.7259 -18.7259 -17.9638 -17.9638 -17.7835 -17.7835 14.8738 14.8738 15.8707 15.8707 16.4953 16.4953 16.6527 16.6527 17.8475 17.8475 18.2472 18.2472 19.7643 19.7643 19.9642 19.9642 20.9166 20.9166 21.6044 21.6044 21.9069 21.9069 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 0.8146 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.1092 ( 1256 PWs) bands (ev): -58.6476 -58.6476 -44.3435 -44.3435 -29.2284 -29.2284 -25.3924 -25.3924 -25.2484 -25.2484 -18.7248 -18.7248 -17.9639 -17.9639 -17.7834 -17.7834 14.9358 14.9358 15.9241 15.9241 16.3764 16.3764 16.9476 16.9476 17.7433 17.7433 18.1921 18.1921 19.6952 19.6952 20.0378 20.0378 21.1280 21.1280 21.4706 21.4706 22.0006 22.0006 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 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.2185 ( 1264 PWs) bands (ev): -58.6474 -58.6474 -44.3430 -44.3430 -29.2308 -29.2308 -25.3988 -25.3988 -25.2504 -25.2504 -18.7226 -18.7226 -17.9641 -17.9641 -17.7834 -17.7834 15.0425 15.0425 15.7201 15.7201 16.8106 16.8106 17.3687 17.3687 17.6260 17.6260 18.1079 18.1079 19.5541 19.5541 20.0065 20.0065 21.1888 21.1888 21.7974 21.7974 22.0609 22.0609 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 0.1641 0.1641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3333 0.3277 ( 1262 PWs) bands (ev): -58.6471 -58.6471 -44.3427 -44.3427 -29.2327 -29.2327 -25.4040 -25.4040 -25.2519 -25.2519 -18.7208 -18.7208 -17.9642 -17.9642 -17.7833 -17.7833 15.1508 15.1508 15.4486 15.4486 17.2648 17.2648 17.5565 17.5565 17.9151 17.9151 18.2425 18.2425 19.1277 19.1277 20.0304 20.0304 21.1365 21.1365 21.7603 21.7603 22.6792 22.6792 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 0.0327 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444-0.0000 ( 1260 PWs) bands (ev): -58.6413 -58.6413 -44.3345 -44.3345 -29.2435 -29.2435 -25.4286 -25.4286 -25.2445 -25.2445 -18.7558 -18.7558 -18.0037 -18.0037 -17.7842 -17.7842 15.7136 15.7136 16.2563 16.2563 16.3723 16.3723 16.6036 16.6036 17.7048 17.7048 18.2476 18.2476 19.7006 19.7006 20.1127 20.1127 20.7363 20.7363 21.5176 21.5176 22.5310 22.5310 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4444 0.1092 ( 1265 PWs) bands (ev): -58.6412 -58.6412 -44.3341 -44.3341 -29.2449 -29.2449 -25.4320 -25.4320 -25.2461 -25.2461 -18.7535 -18.7535 -18.0024 -18.0024 -17.7839 -17.7839 15.5463 15.5463 15.9184 15.9184 16.4691 16.4691 16.9870 16.9870 17.7627 17.7627 18.4516 18.4516 19.6521 19.6521 19.8073 19.8073 21.2018 21.2018 21.7463 21.7463 22.5003 22.5003 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 k = 0.1111 0.4444 0.2185 ( 1264 PWs) bands (ev): -58.6410 -58.6410 -44.3334 -44.3334 -29.2479 -29.2479 -25.4398 -25.4398 -25.2494 -25.2494 -18.7481 -18.7481 -17.9994 -17.9994 -17.7831 -17.7831 15.1601 15.1601 15.5631 15.5631 16.9895 16.9895 17.1854 17.1854 17.7890 17.7890 19.0473 19.0473 19.5685 19.5685 19.8139 19.8139 21.4730 21.4730 22.2029 22.2029 22.5506 22.5506 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 k = 0.1111 0.4444 0.3277 ( 1258 PWs) bands (ev): -58.6407 -58.6407 -44.3328 -44.3328 -29.2504 -29.2504 -25.4461 -25.4461 -25.2520 -25.2520 -18.7438 -18.7438 -17.9970 -17.9970 -17.7824 -17.7824 14.9050 14.9050 15.3657 15.3657 17.0766 17.0766 17.4803 17.4803 17.9333 17.9333 19.5993 19.5993 19.7481 19.7481 19.9932 19.9932 21.1829 21.1829 22.2432 22.2432 23.0548 23.0548 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 0.3429 0.3429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222-0.0000 ( 1265 PWs) bands (ev): -58.6491 -58.6491 -44.3454 -44.3454 -29.2234 -29.2234 -25.3363 -25.3363 -25.2978 -25.2978 -18.7088 -18.7088 -17.9078 -17.9078 -17.8357 -17.8357 14.4805 14.4805 15.6810 15.6810 16.4021 16.4021 16.6889 16.6889 17.4470 17.4470 18.2466 18.2466 20.2524 20.2524 20.3297 20.3297 20.8341 20.8341 21.2664 21.2664 22.5057 22.5057 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 k = 0.2222 0.2222 0.1092 ( 1255 PWs) bands (ev): -58.6489 -58.6489 -44.3452 -44.3452 -29.2241 -29.2241 -25.3385 -25.3385 -25.2979 -25.2979 -18.7093 -18.7093 -17.9101 -17.9101 -17.8353 -17.8353 14.7065 14.7065 15.8605 15.8605 16.4346 16.4346 16.7295 16.7295 17.2797 17.2797 18.0541 18.0541 20.2924 20.2924 20.3344 20.3344 20.9217 20.9217 21.4131 21.4131 22.1905 22.1905 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 k = 0.2222 0.2222 0.2185 ( 1265 PWs) bands (ev): -58.6486 -58.6486 -44.3449 -44.3449 -29.2257 -29.2257 -25.3437 -25.3437 -25.2981 -25.2981 -18.7109 -18.7109 -17.9156 -17.9156 -17.8345 -17.8345 15.2645 15.2645 16.2868 16.2868 16.5107 16.5107 16.8259 16.8259 17.0697 17.0697 17.7467 17.7467 19.9512 19.9512 20.3255 20.3255 20.9629 20.9629 21.5164 21.5164 22.0666 22.0666 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 0.9196 0.9196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2222 0.3277 ( 1266 PWs) bands (ev): -58.6484 -58.6484 -44.3447 -44.3447 -29.2270 -29.2270 -25.3478 -25.3478 -25.2982 -25.2982 -18.7121 -18.7121 -17.9199 -17.9199 -17.8338 -17.8338 15.7864 15.7864 16.3511 16.3511 16.5709 16.5709 16.9084 16.9084 17.3504 17.3504 17.9192 17.9192 19.0152 19.0152 20.4556 20.4556 20.8480 20.8480 20.9036 20.9036 23.0263 23.0263 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 k = 0.2222 0.3333-0.0000 ( 1258 PWs) bands (ev): -58.6393 -58.6393 -44.3310 -44.3310 -29.2469 -29.2469 -25.3830 -25.3830 -25.3103 -25.3103 -18.7400 -18.7400 -17.9507 -17.9507 -17.8601 -17.8601 15.1170 15.1170 15.7962 15.7962 16.2675 16.2675 16.9016 16.9016 17.0681 17.0681 18.5044 18.5044 20.4245 20.4245 20.6487 20.6487 20.9846 20.9846 21.5776 21.5776 22.3469 22.3469 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 k = 0.2222 0.3333 0.1092 ( 1260 PWs) bands (ev): -58.6392 -58.6392 -44.3308 -44.3308 -29.2478 -29.2478 -25.3847 -25.3847 -25.3115 -25.3115 -18.7401 -18.7401 -17.9516 -17.9516 -17.8607 -17.8607 15.2723 15.2723 15.9781 15.9781 16.3383 16.3383 16.7171 16.7171 17.1503 17.1503 18.3141 18.3141 20.3428 20.3428 20.4830 20.4830 21.3900 21.3900 21.6672 21.6672 22.1619 22.1619 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 k = 0.2222 0.3333 0.2185 ( 1266 PWs) bands (ev): -58.6389 -58.6389 -44.3302 -44.3302 -29.2497 -29.2497 -25.3889 -25.3889 -25.3140 -25.3140 -18.7403 -18.7403 -17.9536 -17.9536 -17.8619 -17.8619 15.5245 15.5245 16.3420 16.3420 16.4969 16.4969 16.7935 16.7935 17.1338 17.1338 18.0897 18.0897 19.8649 19.8649 20.5486 20.5486 21.1007 21.1007 21.8117 21.8117 22.6801 22.6801 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3333 0.3277 ( 1272 PWs) bands (ev): -58.6387 -58.6387 -44.3298 -44.3298 -29.2513 -29.2513 -25.3925 -25.3925 -25.3158 -25.3158 -18.7406 -18.7406 -17.9553 -17.9553 -17.8627 -17.8627 15.6100 15.6100 16.3260 16.3260 16.6944 16.6944 16.9641 16.9641 17.8208 17.8208 18.0891 18.0891 19.0266 19.0266 20.5683 20.5683 20.8337 20.8337 21.5262 21.5262 23.7884 23.7884 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 k = 0.2222 0.4444-0.0000 ( 1254 PWs) bands (ev): -58.6329 -58.6329 -44.3216 -44.3216 -29.2628 -29.2628 -25.4270 -25.4270 -25.3037 -25.3037 -18.7652 -18.7652 -17.9910 -17.9910 -17.8580 -17.8580 15.4766 15.4766 15.7572 15.7572 16.0075 16.0075 16.6373 16.6373 17.2612 17.2612 19.1126 19.1126 20.6746 20.6746 21.0266 21.0266 21.1438 21.1438 21.9594 21.9594 22.5815 22.5815 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 k = 0.2222 0.4444 0.1092 ( 1262 PWs) bands (ev): -58.6328 -58.6328 -44.3213 -44.3213 -29.2638 -29.2638 -25.4288 -25.4288 -25.3052 -25.3052 -18.7650 -18.7650 -17.9913 -17.9913 -17.8590 -17.8590 15.4325 15.4325 15.9523 15.9523 16.1219 16.1219 16.6228 16.6228 17.2884 17.2884 19.0620 19.0620 20.3368 20.3368 20.5707 20.5707 21.5324 21.5324 22.1722 22.1722 22.8437 22.8437 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 k = 0.2222 0.4444 0.2185 ( 1266 PWs) bands (ev): -58.6326 -58.6326 -44.3206 -44.3206 -29.2660 -29.2660 -25.4331 -25.4331 -25.3084 -25.3084 -18.7644 -18.7644 -17.9917 -17.9917 -17.8610 -17.8610 15.3625 15.3625 16.2175 16.2175 16.2961 16.2961 16.9744 16.9744 17.2609 17.2609 19.0555 19.0555 19.7017 19.7017 20.5134 20.5134 21.2880 21.2880 22.3492 22.3492 23.6643 23.6643 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 k = 0.2222 0.4444 0.3277 ( 1270 PWs) bands (ev): -58.6324 -58.6324 -44.3201 -44.3201 -29.2678 -29.2678 -25.4366 -25.4366 -25.3109 -25.3109 -18.7639 -18.7639 -17.9920 -17.9920 -17.8626 -17.8626 15.3251 15.3251 16.2400 16.2400 16.4076 16.4076 17.0588 17.0588 17.9681 17.9681 19.0171 19.0171 19.2278 19.2278 20.5321 20.5321 20.9509 20.9509 22.2087 22.2087 24.6150 24.6150 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 k = 0.3333 0.3333-0.0000 ( 1265 PWs) bands (ev): -58.6297 -58.6297 -44.3165 -44.3165 -29.2700 -29.2700 -25.4028 -25.4028 -25.3521 -25.3521 -18.7630 -18.7630 -17.9445 -17.9445 -17.9304 -17.9304 15.0047 15.0047 15.5195 15.5195 15.8920 15.8920 16.2220 16.2220 18.1686 18.1686 19.3925 19.3925 20.9991 20.9991 21.2557 21.2557 21.3255 21.3255 21.6700 21.6700 22.5557 22.5557 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 k = 0.3333 0.3333 0.1092 ( 1270 PWs) bands (ev): -58.6296 -58.6296 -44.3162 -44.3162 -29.2707 -29.2707 -25.4023 -25.4023 -25.3547 -25.3547 -18.7643 -18.7643 -17.9447 -17.9447 -17.9333 -17.9333 15.1608 15.1608 15.7431 15.7431 15.9843 15.9843 16.2370 16.2370 18.1085 18.1085 18.9643 18.9643 20.5848 20.5848 21.1981 21.1981 21.4626 21.4626 22.2541 22.2541 22.3639 22.3639 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 k = 0.3333 0.3333 0.2185 ( 1267 PWs) bands (ev): -58.6293 -58.6293 -44.3156 -44.3156 -29.2722 -29.2722 -25.4012 -25.4012 -25.3605 -25.3605 -18.7671 -18.7671 -17.9448 -17.9448 -17.9399 -17.9399 15.4947 15.4947 16.1329 16.1329 16.2620 16.2620 16.5416 16.5416 17.9240 17.9240 18.3171 18.3171 20.0101 20.0101 20.9583 20.9583 21.2990 21.2990 21.8820 21.8820 23.6404 23.6404 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 0.1304 0.1304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3277 ( 1264 PWs) bands (ev): -58.6291 -58.6291 -44.3152 -44.3152 -29.2734 -29.2734 -25.4004 -25.4004 -25.3650 -25.3650 -18.7693 -18.7693 -17.9452 -17.9452 -17.9449 -17.9449 15.8326 15.8326 16.1256 16.1256 16.4396 16.4396 17.5618 17.5618 17.7089 17.7089 18.0501 18.0501 19.0491 19.0491 20.7161 20.7161 21.1108 21.1108 21.7497 21.7497 24.9152 24.9152 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 k = 0.3333 0.4444-0.0000 ( 1269 PWs) bands (ev): -58.6234 -58.6234 -44.3070 -44.3070 -29.2857 -29.2857 -25.4429 -25.4429 -25.3511 -25.3511 -18.7825 -18.7825 -17.9867 -17.9867 -17.9245 -17.9245 14.7880 14.7880 15.4018 15.4018 15.6425 15.6425 15.8706 15.8706 18.8204 18.8204 20.4584 20.4584 21.1348 21.1348 21.7195 21.7195 21.9132 21.9132 22.4012 22.4012 22.5239 22.5239 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 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 = 0.3333 0.4444 0.1092 ( 1273 PWs) bands (ev): -58.6233 -58.6233 -44.3067 -44.3067 -29.2863 -29.2863 -25.4423 -25.4423 -25.3531 -25.3531 -18.7845 -18.7845 -17.9882 -17.9882 -17.9273 -17.9273 14.9073 14.9073 15.6093 15.6093 15.7506 15.7506 15.9928 15.9928 18.6789 18.6789 19.9629 19.9629 20.7721 20.7721 21.3624 21.3624 21.7014 21.7014 22.4521 22.4521 23.4299 23.4299 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 0.8283 0.8283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.2185 ( 1266 PWs) bands (ev): -58.6230 -58.6230 -44.3061 -44.3061 -29.2875 -29.2875 -25.4411 -25.4411 -25.3576 -25.3576 -18.7888 -18.7888 -17.9913 -17.9913 -17.9335 -17.9335 15.2102 15.2102 15.8744 15.8744 16.0882 16.0882 16.5786 16.5786 18.2279 18.2279 19.2048 19.2048 20.0327 20.0327 21.0620 21.0620 21.3670 21.3670 22.3943 22.3943 24.8505 24.8505 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 0.0277 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4444 0.3277 ( 1265 PWs) bands (ev): -58.6228 -58.6228 -44.3056 -44.3056 -29.2885 -29.2885 -25.4403 -25.4403 -25.3612 -25.3612 -18.7923 -18.7923 -17.9939 -17.9939 -17.9385 -17.9385 15.5744 15.5744 15.9044 15.9044 16.4538 16.4538 17.5377 17.5377 17.7649 17.7649 18.7836 18.7836 19.1125 19.1125 20.7931 20.7931 21.1838 21.1838 22.3127 22.3127 26.1834 26.1834 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 k = 0.4444 0.4444-0.0000 ( 1272 PWs) bands (ev): -58.6171 -58.6171 -44.2974 -44.2974 -29.3013 -29.3013 -25.4711 -25.4711 -25.3628 -25.3628 -18.7981 -18.7981 -18.0071 -18.0071 -17.9395 -17.9395 14.3918 14.3918 15.1896 15.1896 15.4124 15.4124 15.4791 15.4791 20.2331 20.2331 21.2459 21.2459 22.1495 22.1495 22.1963 22.1963 22.3138 22.3138 22.4242 22.4242 22.5967 22.5967 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 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 = 0.4444 0.4444 0.1092 ( 1271 PWs) bands (ev): -58.6170 -58.6170 -44.2971 -44.2971 -29.3015 -29.3015 -25.4695 -25.4695 -25.3647 -25.3647 -18.8014 -18.8014 -18.0093 -18.0093 -17.9436 -17.9436 14.5404 14.5404 15.4052 15.4052 15.5549 15.5549 15.6188 15.6188 20.0488 20.0488 20.7144 20.7144 21.0584 21.0584 21.3968 21.3968 22.0579 22.0579 22.6594 22.6594 24.1137 24.1137 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 0.0086 0.0086 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 = 0.4444 0.4444 0.2185 ( 1275 PWs) bands (ev): -58.6168 -58.6168 -44.2966 -44.2966 -29.3021 -29.3021 -25.4660 -25.4660 -25.3689 -25.3689 -18.8089 -18.8089 -18.0143 -18.0143 -17.9530 -17.9530 14.9083 14.9083 15.7633 15.7633 15.8740 15.8740 16.3183 16.3183 19.2971 19.2971 19.4599 19.4599 20.3195 20.3195 20.8681 20.8681 21.7302 21.7302 22.6728 22.6728 25.9299 25.9299 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 k = 0.4444 0.4444 0.3277 ( 1273 PWs) bands (ev): -58.6166 -58.6166 -44.2961 -44.2961 -29.3026 -29.3026 -25.4631 -25.4631 -25.3722 -25.3722 -18.8148 -18.8148 -18.0183 -18.0183 -17.9604 -17.9604 15.2566 15.2566 16.0877 16.0877 16.2128 16.2128 17.3676 17.3676 18.5310 18.5310 18.6379 18.6379 19.2959 19.2959 20.7624 20.7624 21.4079 21.4079 22.6779 22.6779 27.6186 27.6186 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 the Fermi energy is 19.9843 ev ! total energy = -372.06598163 Ry Harris-Foulkes estimate = -372.06598163 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -98.91322461 Ry hartree contribution = 67.77428161 Ry xc contribution = -50.02145512 Ry ewald contribution = -290.90540453 Ry smearing contrib. (-TS) = -0.00017898 Ry convergence has been achieved in 11 iterations Writing output data file VRh.save init_run : 1.40s CPU 1.50s WALL ( 1 calls) electrons : 24.34s CPU 25.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.52s CPU 0.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.65s CPU 20.26s WALL ( 11 calls) sum_band : 4.08s CPU 4.15s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.60s CPU 0.61s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 1380 calls) cegterg : 19.06s CPU 19.50s WALL ( 660 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.41s WALL ( 660 calls) addusdens : 0.42s CPU 0.43s WALL ( 11 calls) Called by *egterg: h_psi : 10.07s CPU 10.33s WALL ( 2389 calls) s_psi : 0.54s CPU 0.57s WALL ( 2389 calls) g_psi : 0.02s CPU 0.02s WALL ( 1669 calls) cdiaghg : 7.50s CPU 7.64s WALL ( 2329 calls) cegterg:over : 0.51s CPU 0.49s WALL ( 1669 calls) cegterg:upda : 0.28s CPU 0.33s WALL ( 1669 calls) cegterg:last : 0.18s CPU 0.17s WALL ( 660 calls) cdiaghg:chol : 0.40s CPU 0.39s WALL ( 2329 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 2329 calls) cdiaghg:para : 0.47s CPU 0.47s WALL ( 4658 calls) Called by h_psi: h_psi:vloc : 8.76s CPU 8.96s WALL ( 2389 calls) h_psi:vnl : 1.30s CPU 1.36s WALL ( 2389 calls) add_vuspsi : 0.70s CPU 0.78s WALL ( 2389 calls) General routines calbec : 0.71s CPU 0.78s WALL ( 3049 calls) fft : 0.10s CPU 0.08s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 9.58s CPU 9.89s WALL ( 305120 calls) interpolate : 0.03s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 5.63s CPU 5.80s WALL ( 305568 calls) PWSCF : 28.68s CPU 31.23s WALL This run was terminated on: 21:10:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=