Program PWSCF v.5.1.1 starts on 26Aug2015 at 11:50:19 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 12 3 404 184 32 Max 20 13 4 411 197 37 Sum 955 583 187 19603 9257 1639 bravais-lattice index = 14 lattice parameter (alat) = 6.1868 a.u. unit-cell volume = 167.4478 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.186782 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Rh read from file: /home/autes/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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rh 17.00 102.90550 Rh( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1360828), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435 k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305 k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305 k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305 k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305 k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305 k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305 k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305 k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305 k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305 k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305 k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305 k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305 k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305 k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305 k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305 k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305 k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305 k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305 k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305 k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305 k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305 k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305 k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305 k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305 k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305 k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305 k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305 k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305 k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305 k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305 k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305 k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305 k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305 k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305 k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305 k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305 k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609 k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305 k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609 k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609 k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609 k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609 k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609 k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609 k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609 k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609 k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609 k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609 k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609 k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609 k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609 k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609 k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609 k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609 k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609 k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609 k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609 k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609 k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609 k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609 k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609 k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609 k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609 k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305 k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609 k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609 k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305 k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609 k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609 k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609 k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609 k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609 k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609 k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609 k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609 k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609 k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609 k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609 k( 84) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435 k( 6) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0082305 k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305 k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305 k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305 k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305 k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305 k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305 k( 15) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305 k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305 k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305 k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305 k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305 k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305 k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305 k( 24) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0082305 k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305 k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305 k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305 k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305 k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305 k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305 k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305 k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305 k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305 k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305 k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305 k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305 k( 42) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609 k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305 k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609 k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609 k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609 k( 47) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0164609 k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609 k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609 k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609 k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609 k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609 k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609 k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609 k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609 k( 56) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0164609 k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609 k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609 k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609 k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609 k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609 k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609 k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609 k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609 k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609 k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609 k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609 k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305 k( 70) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0164609 k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609 k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305 k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609 k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609 k( 75) = ( 0.2222222 -0.4444444 -0.0000000), wk = 0.0164609 k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609 k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609 k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609 k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609 k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609 k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609 k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609 k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609 k( 84) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0082305 k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609 Dense grid: 19603 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9257 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 30) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 410) G-vector shells 0.00 Mb ( 188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 52, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.04 Mb ( 48, 2, 30) Arrays for rho mixing 0.20 Mb ( 1600, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 21.99950, renormalised to 22.00000 Starting wfc are 28 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 37.7 secs per-process dynamical memory: 26.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 50.0 secs total energy = -246.83503615 Ry Harris-Foulkes estimate = -246.90505007 Ry estimated scf accuracy < 0.17852799 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-04, avg # of iterations = 1.5 total cpu time spent up to now is 54.6 secs total energy = -246.86106653 Ry Harris-Foulkes estimate = -246.87429852 Ry estimated scf accuracy < 0.04470232 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 1.2 total cpu time spent up to now is 58.5 secs total energy = -246.86497747 Ry Harris-Foulkes estimate = -246.86697989 Ry estimated scf accuracy < 0.00817882 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 1.4 total cpu time spent up to now is 62.5 secs total energy = -246.86544285 Ry Harris-Foulkes estimate = -246.86557845 Ry estimated scf accuracy < 0.00106709 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 2.1 total cpu time spent up to now is 66.8 secs total energy = -246.86548646 Ry Harris-Foulkes estimate = -246.86548475 Ry estimated scf accuracy < 0.00002160 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-08, avg # of iterations = 2.8 total cpu time spent up to now is 72.1 secs total energy = -246.86549299 Ry Harris-Foulkes estimate = -246.86549321 Ry estimated scf accuracy < 0.00000323 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 76.9 secs total energy = -246.86549343 Ry Harris-Foulkes estimate = -246.86549342 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 2.7 total cpu time spent up to now is 82.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -64.2340 -64.2340 -34.7943 -34.7943 -30.8810 -30.8810 -30.8810 -30.8810 -1.2883 -1.2883 8.2941 8.2941 8.2941 8.2941 8.3850 8.3850 12.6441 12.6441 12.6441 12.6441 16.5068 16.5068 18.3901 18.3901 18.3901 18.3901 18.5211 18.5211 29.0313 29.0313 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 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 0.1361 ( 1167 PWs) bands (ev): -64.2332 -64.2332 -34.7987 -34.7987 -30.8914 -30.8914 -30.8833 -30.8833 -1.1814 -1.1814 8.2374 8.2374 8.3647 8.3898 8.4516 8.4516 12.5699 12.5936 12.5936 12.6475 16.8840 16.8840 18.1309 18.1309 18.2578 18.3380 18.4006 18.4006 27.9129 27.9129 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 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 0.2722 ( 1164 PWs) bands (ev): -64.2307 -64.2307 -34.8098 -34.8098 -30.9175 -30.9175 -30.8889 -30.8889 -0.9158 -0.9158 8.1877 8.1877 8.5504 8.5941 8.6575 8.6575 12.5354 12.5441 12.5441 12.6667 16.4611 16.4611 17.9054 18.0344 18.0619 18.0619 18.7305 18.7305 25.7394 25.7394 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 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 0.4082 ( 1149 PWs) bands (ev): -64.2279 -64.2279 -34.8224 -34.8224 -30.9468 -30.9468 -30.8951 -30.8951 -0.6278 -0.6278 8.4192 8.4192 8.7319 8.7742 8.8587 8.8587 12.6599 12.6599 12.7096 12.8458 14.9861 14.9861 17.3395 17.4682 17.4966 17.4966 20.2729 20.2729 24.1846 24.1846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 1161 PWs) bands (ev): -64.2261 -64.2261 -34.8307 -34.8307 -30.9659 -30.9659 -30.8992 -30.8992 -0.4516 -0.4516 8.8310 8.8397 8.8397 8.8482 8.9634 8.9634 12.8607 12.8607 13.0229 13.0870 13.7763 13.7763 16.8477 16.9078 16.9804 16.9804 21.3325 21.3325 23.5788 23.5788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0454 ( 1167 PWs) bands (ev): -64.2332 -64.2332 -34.7987 -34.7987 -30.8914 -30.8914 -30.8833 -30.8833 -1.1814 -1.1814 8.2374 8.2374 8.3647 8.3898 8.4516 8.4516 12.5699 12.5936 12.5936 12.6475 16.8840 16.8840 18.1309 18.1309 18.2578 18.3380 18.4006 18.4006 27.9129 27.9129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0907 ( 1163 PWs) bands (ev): -64.2329 -64.2329 -34.8002 -34.8002 -30.8924 -30.8924 -30.8865 -30.8865 -1.1459 -1.1459 8.1397 8.1397 8.4509 8.4509 8.5191 8.5191 12.4336 12.4336 12.7273 12.7273 17.0824 17.0824 18.0840 18.0840 18.1734 18.1734 18.3181 18.3181 28.4618 28.4619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1157 PWs) bands (ev): -64.2309 -64.2309 -34.8095 -34.8085 -30.9130 -30.9115 -30.8919 -30.8918 -0.9369 -0.9304 8.0391 8.0459 8.6277 8.6588 8.7199 8.7240 12.2647 12.2915 12.7720 12.8087 16.9522 16.9742 17.7065 17.7700 17.9080 17.9310 18.6188 18.6224 26.7172 26.7673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 1154 PWs) bands (ev): -64.2282 -64.2282 -34.8223 -34.8198 -30.9416 -30.9378 -30.8987 -30.8986 -0.6633 -0.6463 8.1904 8.1914 8.8159 8.8606 8.9421 8.9430 12.3227 12.3631 12.8871 12.9383 15.4540 15.4842 17.1655 17.2121 17.5260 17.6495 20.0629 20.0938 24.9733 24.9947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.4990 ( 1150 PWs) bands (ev): -64.2260 -64.2260 -34.8326 -34.8289 -30.9645 -30.9584 -30.9042 -30.9041 -0.4588 -0.4321 8.5717 8.5921 8.9727 8.9974 9.0741 9.0802 12.6315 12.7103 13.0519 13.0684 13.9880 14.0153 16.7151 16.7292 16.9379 17.0571 21.4785 21.5062 23.9494 23.9697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 1158 PWs) bands (ev): -64.2255 -64.2255 -34.8356 -34.8314 -30.9712 -30.9640 -30.9060 -30.9056 -0.4044 -0.3738 8.7814 8.8070 9.0185 9.0351 9.0832 9.1086 12.7252 12.8400 13.0353 13.0381 13.5515 13.7061 16.4659 16.5420 16.8115 16.8579 21.9446 21.9751 23.6974 23.7107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1147 PWs) bands (ev): -64.2266 -64.2266 -34.8299 -34.8261 -30.9587 -30.9521 -30.9029 -30.9022 -0.5167 -0.4901 8.6079 8.6230 8.8182 8.8448 8.9610 8.9705 12.5068 12.5847 13.0245 13.0415 14.4304 14.4672 16.6146 16.6391 17.3634 17.4443 21.1513 21.1879 24.1360 24.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.3175 ( 1155 PWs) bands (ev): -64.2291 -64.2291 -34.8181 -34.8157 -30.9330 -30.9284 -30.8961 -30.8955 -0.7584 -0.7416 8.2219 8.2283 8.6785 8.7336 8.7934 8.8115 12.3137 12.4023 12.7895 12.8765 15.9801 16.0163 17.0749 17.0759 17.9594 18.0424 19.6436 19.6779 25.3987 25.4365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1814 ( 1161 PWs) bands (ev): -64.2317 -64.2317 -34.8058 -34.8049 -30.9064 -30.9045 -30.8883 -30.8880 -1.0249 -1.0186 8.1454 8.1600 8.4822 8.5229 8.5978 8.6115 12.3892 12.4583 12.6581 12.7354 17.1218 17.1762 17.4632 17.5886 18.2705 18.3588 18.4634 18.4801 26.9931 27.1356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 1164 PWs) bands (ev): -64.2307 -64.2307 -34.8098 -34.8098 -30.9175 -30.9175 -30.8889 -30.8889 -0.9158 -0.9158 8.1877 8.1877 8.5504 8.5941 8.6575 8.6575 12.5354 12.5441 12.5441 12.6667 16.4611 16.4611 17.9054 18.0344 18.0619 18.0619 18.7305 18.7305 25.7394 25.7394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 1157 PWs) bands (ev): -64.2309 -64.2309 -34.8095 -34.8085 -30.9130 -30.9115 -30.8919 -30.8918 -0.9369 -0.9304 8.0391 8.0459 8.6277 8.6588 8.7199 8.7240 12.2647 12.2915 12.7720 12.8087 16.9522 16.9742 17.7065 17.7700 17.9080 17.9310 18.6188 18.6224 26.7172 26.7673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1162 PWs) bands (ev): -64.2296 -64.2296 -34.8148 -34.8148 -30.9208 -30.9208 -30.9001 -30.9001 -0.7940 -0.7940 7.8357 7.8357 8.9074 8.9074 8.9799 8.9799 11.9924 11.9924 12.9360 12.9360 17.1812 17.1812 17.3057 17.3057 17.4761 17.4761 18.8044 18.8044 27.6214 27.6215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 1147 PWs) bands (ev): -64.2273 -64.2273 -34.8258 -34.8234 -30.9427 -30.9388 -30.9080 -30.9079 -0.5786 -0.5615 7.8526 7.8567 9.1678 9.1948 9.2617 9.2668 11.9444 11.9646 13.0557 13.0686 15.8391 15.9260 16.6659 16.6847 17.0959 17.2617 20.1083 20.1501 26.4397 26.4835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.4536 ( 1151 PWs) bands (ev): -64.2253 -64.2253 -34.8363 -34.8311 -30.9635 -30.9543 -30.9161 -30.9152 -0.3929 -0.3555 8.1455 8.1675 9.3607 9.3784 9.4518 9.4600 12.2711 12.3277 13.1231 13.1488 14.2278 14.2514 16.2343 16.2497 16.6104 16.7902 21.7359 21.7755 25.1338 25.1728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.6351 ( 1150 PWs) bands (ev): -64.2244 -64.2244 -34.8414 -34.8344 -30.9734 -30.9597 -30.9212 -30.9187 -0.3157 -0.2648 8.4730 8.5119 9.3898 9.4115 9.5933 9.6123 12.2180 12.4380 12.8617 13.0043 13.7180 13.8150 15.9244 16.1054 16.3779 16.4593 22.9878 23.0080 24.2283 24.2771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.4990 ( 1151 PWs) bands (ev): -64.2250 -64.2250 -34.8387 -34.8317 -30.9687 -30.9540 -30.9193 -30.9157 -0.3714 -0.3205 8.6655 8.7010 9.1623 9.1916 9.2385 9.2925 12.4454 12.4524 12.7330 12.7878 14.2495 14.4275 15.5801 15.6898 16.9708 17.0774 22.6785 22.7307 24.3105 24.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.3629 ( 1151 PWs) bands (ev): -64.2269 -64.2269 -34.8295 -34.8243 -30.9526 -30.9418 -30.9092 -30.9067 -0.5416 -0.5045 8.5133 8.5302 8.7970 8.8109 8.9963 9.0252 12.2473 12.3583 13.0542 13.0611 15.0850 15.1019 16.0481 16.1181 17.5973 17.6999 21.1292 21.1805 25.1338 25.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2268 ( 1155 PWs) bands (ev): -64.2291 -64.2291 -34.8181 -34.8157 -30.9330 -30.9284 -30.8961 -30.8955 -0.7584 -0.7416 8.2219 8.2283 8.6785 8.7336 8.7934 8.8115 12.3137 12.4023 12.7895 12.8765 15.9801 16.0163 17.0749 17.0759 17.9594 18.0424 19.6436 19.6779 25.3987 25.4365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 1149 PWs) bands (ev): -64.2279 -64.2279 -34.8224 -34.8224 -30.9468 -30.9468 -30.8951 -30.8951 -0.6278 -0.6278 8.4192 8.4192 8.7319 8.7742 8.8587 8.8587 12.6599 12.6599 12.7096 12.8458 14.9861 14.9861 17.3395 17.4682 17.4966 17.4966 20.2729 20.2729 24.1846 24.1846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1154 PWs) bands (ev): -64.2282 -64.2282 -34.8223 -34.8198 -30.9416 -30.9378 -30.8987 -30.8986 -0.6633 -0.6463 8.1904 8.1914 8.8159 8.8606 8.9421 8.9430 12.3227 12.3631 12.8871 12.9383 15.4540 15.4842 17.1655 17.2121 17.5260 17.6495 20.0629 20.0938 24.9733 24.9947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1361 ( 1147 PWs) bands (ev): -64.2273 -64.2273 -34.8258 -34.8234 -30.9427 -30.9388 -30.9080 -30.9079 -0.5786 -0.5615 7.8526 7.8567 9.1678 9.1948 9.2617 9.2668 11.9444 11.9646 13.0557 13.0686 15.8391 15.9260 16.6659 16.6847 17.0959 17.2617 20.1083 20.1501 26.4397 26.4835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 1150 PWs) bands (ev): -64.2258 -64.2258 -34.8314 -34.8314 -30.9527 -30.9527 -30.9154 -30.9154 -0.4180 -0.4180 7.6897 7.6897 9.5919 9.5919 9.6655 9.6655 11.7401 11.7401 13.1863 13.1863 15.9111 15.9111 16.0802 16.0802 16.2223 16.2223 20.7325 20.7325 27.4158 27.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4082 ( 1157 PWs) bands (ev): -64.2243 -64.2243 -34.8401 -34.8364 -30.9680 -30.9617 -30.9230 -30.9226 -0.2880 -0.2611 7.7999 7.8145 9.8689 9.8701 9.9375 9.9520 11.9624 11.9658 13.2225 13.2685 14.4823 14.5931 15.5523 15.5715 15.9246 16.1148 21.9577 21.9908 26.5888 26.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6804 ( 1146 PWs) bands (ev): -64.2235 -64.2235 -34.8454 -34.8384 -30.9756 -30.9614 -30.9312 -30.9281 -0.2288 -0.1777 8.0941 8.1282 9.8672 9.9046 10.2116 10.2269 11.8549 11.9671 12.9582 13.1157 13.7778 13.8225 15.4752 15.6635 15.7893 15.8242 23.2370 23.2513 25.6424 25.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 1141 PWs) bands (ev): -64.2237 -64.2237 -34.8448 -34.8365 -30.9749 -30.9551 -30.9330 -30.9265 -0.2607 -0.2001 8.4036 8.4458 9.6036 9.6502 9.9993 10.0603 11.6427 11.8766 12.6310 12.8042 14.4519 14.4668 14.9487 15.2605 16.3242 16.4442 23.9337 23.9622 24.5600 24.6586 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 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4082 ( 1151 PWs) bands (ev): -64.2250 -64.2250 -34.8387 -34.8317 -30.9687 -30.9540 -30.9193 -30.9157 -0.3714 -0.3205 8.6655 8.7010 9.1623 9.1916 9.2385 9.2925 12.4454 12.4524 12.7330 12.7878 14.2495 14.4275 15.5801 15.6898 16.9708 17.0774 22.6785 22.7307 24.3105 24.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2722 ( 1147 PWs) bands (ev): -64.2266 -64.2266 -34.8299 -34.8261 -30.9587 -30.9521 -30.9029 -30.9022 -0.5167 -0.4901 8.6079 8.6230 8.8182 8.8448 8.9610 8.9705 12.5068 12.5847 13.0245 13.0415 14.4304 14.4672 16.6146 16.6391 17.3634 17.4443 21.1513 21.1879 24.1360 24.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1814 ( 1161 PWs) bands (ev): -64.2261 -64.2261 -34.8307 -34.8307 -30.9659 -30.9659 -30.8992 -30.8992 -0.4516 -0.4516 8.8310 8.8397 8.8397 8.8482 8.9634 8.9634 12.8607 12.8607 13.0229 13.0870 13.7763 13.7763 16.8477 16.9078 16.9804 16.9804 21.3325 21.3325 23.5788 23.5788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0454 ( 1150 PWs) bands (ev): -64.2260 -64.2260 -34.8326 -34.8289 -30.9645 -30.9584 -30.9042 -30.9041 -0.4588 -0.4321 8.5717 8.5921 8.9727 8.9974 9.0741 9.0802 12.6315 12.7103 13.0519 13.0684 13.9880 14.0153 16.7151 16.7292 16.9379 17.0571 21.4785 21.5062 23.9494 23.9697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 1151 PWs) bands (ev): -64.2253 -64.2253 -34.8363 -34.8311 -30.9635 -30.9543 -30.9161 -30.9152 -0.3929 -0.3555 8.1455 8.1675 9.3607 9.3784 9.4518 9.4600 12.2711 12.3277 13.1231 13.1488 14.2278 14.2514 16.2343 16.2497 16.6104 16.7902 21.7359 21.7755 25.1338 25.1728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2268 ( 1157 PWs) bands (ev): -64.2243 -64.2243 -34.8401 -34.8364 -30.9680 -30.9617 -30.9230 -30.9226 -0.2880 -0.2611 7.7999 7.8145 9.8689 9.8701 9.9375 9.9520 11.9624 11.9658 13.2225 13.2685 14.4823 14.5931 15.5523 15.5715 15.9246 16.1148 21.9577 21.9908 26.5888 26.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3629 ( 1154 PWs) bands (ev): -64.2234 -64.2234 -34.8422 -34.8422 -30.9733 -30.9733 -30.9255 -30.9255 -0.1936 -0.1936 7.6830 7.6830 10.2415 10.2415 10.2824 10.2824 11.9534 11.9534 13.3599 13.3599 14.7104 14.7104 15.0356 15.0356 15.0723 15.0723 22.4836 22.4836 26.5278 26.5278 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 k = 0.0000 0.5132-0.7258 ( 1142 PWs) bands (ev): -64.2230 -64.2230 -34.8457 -34.8415 -30.9778 -30.9705 -30.9290 -30.9285 -0.1816 -0.1507 7.7970 7.8154 10.2389 10.2706 10.3789 10.3961 12.0294 12.0511 13.1976 13.3182 13.8585 14.0342 15.0562 15.0619 15.2587 15.4249 23.0195 23.0382 26.2101 26.2417 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 0.9505 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.5897 ( 1146 PWs) bands (ev): -64.2235 -64.2235 -34.8454 -34.8384 -30.9756 -30.9614 -30.9312 -30.9281 -0.2288 -0.1777 8.0941 8.1282 9.8672 9.9046 10.2116 10.2269 11.8549 11.9671 12.9582 13.1157 13.7778 13.8225 15.4752 15.6635 15.7893 15.8242 23.2370 23.2513 25.6424 25.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.4536 ( 1150 PWs) bands (ev): -64.2244 -64.2244 -34.8414 -34.8344 -30.9734 -30.9597 -30.9212 -30.9187 -0.3157 -0.2648 8.4730 8.5119 9.3898 9.4115 9.5933 9.6123 12.2180 12.4380 12.8617 13.0043 13.7180 13.8150 15.9244 16.1054 16.3779 16.4593 22.9878 23.0080 24.2283 24.2771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.3175 ( 1158 PWs) bands (ev): -64.2255 -64.2255 -34.8356 -34.8314 -30.9712 -30.9640 -30.9060 -30.9056 -0.4044 -0.3738 8.7814 8.8070 9.0185 9.0351 9.0832 9.1086 12.7252 12.8400 13.0353 13.0381 13.5515 13.7061 16.4659 16.5420 16.8115 16.8579 21.9446 21.9751 23.6974 23.7107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1157 PWs) bands (ev): -64.2309 -64.2309 -34.8095 -34.8085 -30.9130 -30.9115 -30.8919 -30.8918 -0.9369 -0.9304 8.0391 8.0459 8.6277 8.6588 8.7199 8.7240 12.2647 12.2915 12.7720 12.8087 16.9522 16.9742 17.7065 17.7700 17.9080 17.9310 18.6188 18.6224 26.7172 26.7673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1161 PWs) bands (ev): -64.2317 -64.2317 -34.8058 -34.8049 -30.9064 -30.9045 -30.8883 -30.8880 -1.0249 -1.0186 8.1454 8.1600 8.4822 8.5229 8.5978 8.6115 12.3892 12.4583 12.6581 12.7354 17.1218 17.1762 17.4632 17.5886 18.2705 18.3588 18.4634 18.4801 26.9932 27.1356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 1153 PWs) bands (ev): -64.2288 -64.2288 -34.8196 -34.8170 -30.9327 -30.9278 -30.9010 -30.8998 -0.7248 -0.7067 8.0255 8.0300 8.8397 8.8820 8.9419 8.9719 12.1241 12.1815 12.9090 12.9567 16.2785 16.3889 16.7252 16.8054 17.7625 17.8805 19.6267 19.6738 26.2049 26.3025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.4082 ( 1148 PWs) bands (ev): -64.2264 -64.2264 -34.8313 -34.8264 -30.9557 -30.9465 -30.9105 -30.9086 -0.4978 -0.4629 8.2956 8.3166 8.9601 8.9720 9.2223 9.2549 12.2488 12.3368 13.0747 13.0871 14.7921 14.8276 16.1926 16.2665 17.2943 17.4365 21.2090 21.2601 25.0451 25.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.6804 ( 1149 PWs) bands (ev): -64.2249 -64.2249 -34.8389 -34.8325 -30.9708 -30.9589 -30.9164 -30.9143 -0.3595 -0.3132 8.6167 8.6774 9.0086 9.0657 9.4808 9.5205 12.4092 12.6202 12.8594 13.0524 13.7459 13.9121 15.9421 16.0971 16.7029 16.8638 22.5590 22.6007 24.1251 24.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.1814 ( 1154 PWs) bands (ev): -64.2282 -64.2282 -34.8223 -34.8198 -30.9416 -30.9378 -30.8987 -30.8986 -0.6633 -0.6463 8.1904 8.1914 8.8159 8.8606 8.9421 8.9430 12.3227 12.3631 12.8871 12.9383 15.4540 15.4842 17.1655 17.2121 17.5260 17.6495 20.0629 20.0938 24.9733 24.9947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0454 ( 1155 PWs) bands (ev): -64.2291 -64.2291 -34.8181 -34.8157 -30.9330 -30.9284 -30.8961 -30.8955 -0.7584 -0.7416 8.2219 8.2283 8.6785 8.7336 8.7934 8.8115 12.3137 12.4023 12.7895 12.8765 15.9801 16.0163 17.0749 17.0759 17.9594 18.0424 19.6436 19.6779 25.3987 25.4365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0907 ( 1153 PWs) bands (ev): -64.2288 -64.2288 -34.8196 -34.8170 -30.9327 -30.9278 -30.9010 -30.8998 -0.7248 -0.7067 8.0255 8.0300 8.8397 8.8820 8.9419 8.9719 12.1241 12.1815 12.9090 12.9567 16.2785 16.3889 16.7252 16.8054 17.7625 17.8805 19.6267 19.6738 26.2049 26.3025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2268 ( 1147 PWs) bands (ev): -64.2273 -64.2273 -34.8258 -34.8234 -30.9427 -30.9388 -30.9080 -30.9079 -0.5786 -0.5615 7.8526 7.8567 9.1678 9.1948 9.2617 9.2668 11.9444 11.9646 13.0557 13.0686 15.8391 15.9260 16.6659 16.6847 17.0959 17.2617 20.1083 20.1501 26.4397 26.4835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3629 ( 1154 PWs) bands (ev): -64.2255 -64.2255 -34.8351 -34.8307 -30.9591 -30.9511 -30.9182 -30.9165 -0.4046 -0.3727 7.9399 7.9575 9.3581 9.3651 9.6406 9.6750 12.0007 12.0595 13.1429 13.1767 14.9164 14.9817 15.7315 15.8436 16.7547 16.9490 21.3602 21.4132 26.2686 26.3259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.7258 ( 1155 PWs) bands (ev): -64.2241 -64.2241 -34.8428 -34.8357 -30.9713 -30.9573 -30.9279 -30.9246 -0.2837 -0.2324 8.2312 8.2741 9.4172 9.4501 9.9925 10.0290 12.1375 12.2890 12.8759 13.0701 13.9059 14.0497 15.2916 15.4713 16.3821 16.6058 22.8606 22.9035 25.3806 25.4330 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 0.6310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.5897 ( 1156 PWs) bands (ev): -64.2238 -64.2238 -34.8448 -34.8365 -30.9743 -30.9560 -30.9323 -30.9268 -0.2606 -0.2001 8.4721 8.5353 9.3397 9.4020 10.1137 10.1680 11.7880 12.0217 12.7624 12.9470 13.9917 14.0720 15.1236 15.3685 16.3458 16.5576 23.8578 23.8797 24.5513 24.6438 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 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.4536 ( 1157 PWs) bands (ev): -64.2247 -64.2247 -34.8403 -34.8329 -30.9683 -30.9522 -30.9252 -30.9203 -0.3415 -0.2877 8.5368 8.6053 9.0076 9.0650 9.6843 9.7343 12.2439 12.3890 12.7047 12.8656 14.4041 14.5833 15.1991 15.3181 16.8543 17.0254 22.7939 22.8481 24.9347 24.9693 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 0.9993 0.1963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.3175 ( 1148 PWs) bands (ev): -64.2264 -64.2264 -34.8313 -34.8264 -30.9557 -30.9465 -30.9105 -30.9086 -0.4978 -0.4629 8.2956 8.3166 8.9601 8.9720 9.2223 9.2549 12.2488 12.3368 13.0747 13.0871 14.7921 14.8276 16.1926 16.2665 17.2943 17.4365 21.2090 21.2601 25.0451 25.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2268 ( 1150 PWs) bands (ev): -64.2260 -64.2260 -34.8326 -34.8289 -30.9645 -30.9584 -30.9042 -30.9041 -0.4588 -0.4321 8.5717 8.5921 8.9727 8.9974 9.0741 9.0802 12.6315 12.7103 13.0519 13.0684 13.9880 14.0153 16.7151 16.7292 16.9379 17.0571 21.4785 21.5062 23.9494 23.9697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1147 PWs) bands (ev): -64.2266 -64.2266 -34.8299 -34.8261 -30.9587 -30.9521 -30.9029 -30.9022 -0.5167 -0.4901 8.6079 8.6230 8.8182 8.8448 8.9610 8.9705 12.5068 12.5847 13.0245 13.0415 14.4304 14.4672 16.6146 16.6391 17.3634 17.4443 21.1513 21.1879 24.1360 24.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0454 ( 1148 PWs) bands (ev): -64.2264 -64.2264 -34.8313 -34.8264 -30.9557 -30.9465 -30.9105 -30.9086 -0.4978 -0.4629 8.2956 8.3166 8.9601 8.9720 9.2223 9.2549 12.2488 12.3368 13.0747 13.0871 14.7921 14.8276 16.1926 16.2665 17.2943 17.4365 21.2090 21.2601 25.0451 25.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1814 ( 1154 PWs) bands (ev): -64.2255 -64.2255 -34.8351 -34.8307 -30.9591 -30.9511 -30.9182 -30.9165 -0.4046 -0.3727 7.9399 7.9575 9.3581 9.3651 9.6406 9.6750 12.0007 12.0595 13.1429 13.1767 14.9164 14.9817 15.7315 15.8436 16.7547 16.9490 21.3602 21.4132 26.2686 26.3259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3175 ( 1157 PWs) bands (ev): -64.2243 -64.2243 -34.8401 -34.8364 -30.9680 -30.9617 -30.9230 -30.9226 -0.2880 -0.2611 7.7999 7.8145 9.8689 9.8701 9.9375 9.9520 11.9624 11.9658 13.2225 13.2685 14.4823 14.5931 15.5523 15.5715 15.9246 16.1148 21.9577 21.9908 26.5888 26.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.7711 ( 1160 PWs) bands (ev): -64.2234 -64.2234 -34.8452 -34.8396 -30.9752 -30.9654 -30.9297 -30.9286 -0.2123 -0.1712 7.9133 7.9408 9.9850 10.0044 10.2784 10.2909 12.0804 12.1526 12.9952 13.1869 13.9864 14.0504 14.8712 14.9767 15.8036 16.0430 22.9391 22.9729 26.2929 26.3278 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 k = 0.1111 0.4491-0.6351 ( 1154 PWs) bands (ev): -64.2232 -64.2232 -34.8473 -34.8394 -30.9763 -30.9598 -30.9364 -30.9323 -0.2038 -0.1460 8.1803 8.2279 9.8547 9.9059 10.3801 10.3899 11.8284 11.9408 12.7965 12.9967 13.7879 13.8952 14.8196 15.0373 15.9684 16.2139 23.7199 23.7377 25.9497 26.0410 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 k = 0.1111 0.4491-0.4990 ( 1156 PWs) bands (ev): -64.2238 -64.2238 -34.8448 -34.8365 -30.9743 -30.9560 -30.9323 -30.9268 -0.2606 -0.2001 8.4721 8.5353 9.3397 9.4020 10.1137 10.1680 11.7880 12.0217 12.7624 12.9470 13.9917 14.0720 15.1236 15.3685 16.3458 16.5576 23.8578 23.8797 24.5513 24.6438 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 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.3629 ( 1149 PWs) bands (ev): -64.2249 -64.2249 -34.8389 -34.8325 -30.9708 -30.9589 -30.9164 -30.9143 -0.3595 -0.3132 8.6167 8.6774 9.0086 9.0657 9.4808 9.5205 12.4092 12.6202 12.8594 13.0524 13.7459 13.9121 15.9421 16.0971 16.7029 16.8638 22.5590 22.6007 24.1251 24.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.1361 ( 1158 PWs) bands (ev): -64.2255 -64.2255 -34.8356 -34.8314 -30.9712 -30.9640 -30.9060 -30.9056 -0.4044 -0.3738 8.7814 8.8070 9.0185 9.0351 9.0832 9.1086 12.7252 12.8400 13.0353 13.0381 13.5515 13.7061 16.4659 16.5420 16.8115 16.8579 21.9446 21.9751 23.6974 23.7107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1149 PWs) bands (ev): -64.2249 -64.2249 -34.8389 -34.8325 -30.9708 -30.9589 -30.9164 -30.9143 -0.3595 -0.3132 8.6167 8.6774 9.0086 9.0657 9.4808 9.5205 12.4092 12.6202 12.8594 13.0524 13.7459 13.9121 15.9421 16.0971 16.7029 16.8638 22.5590 22.6007 24.1251 24.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.5443 ( 1155 PWs) bands (ev): -64.2241 -64.2241 -34.8428 -34.8357 -30.9713 -30.9573 -30.9279 -30.9246 -0.2837 -0.2324 8.2312 8.2741 9.4172 9.4501 9.9925 10.0290 12.1375 12.2890 12.8759 13.0701 13.9059 14.0497 15.2916 15.4713 16.3821 16.6058 22.8606 22.9035 25.3806 25.4330 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 0.6310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.6804 ( 1160 PWs) bands (ev): -64.2234 -64.2234 -34.8452 -34.8396 -30.9752 -30.9654 -30.9297 -30.9286 -0.2123 -0.1712 7.9133 7.9408 9.9850 10.0044 10.2784 10.2909 12.0804 12.1526 12.9952 13.1869 13.9864 14.0504 14.8712 14.9767 15.8036 16.0430 22.9391 22.9729 26.2929 26.3278 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 k = 0.1111-0.5774-0.4082 ( 1142 PWs) bands (ev): -64.2230 -64.2230 -34.8457 -34.8415 -30.9778 -30.9705 -30.9290 -30.9285 -0.1816 -0.1507 7.7970 7.8154 10.2389 10.2706 10.3789 10.3961 12.0294 12.0511 13.1976 13.3182 13.8585 14.0342 15.0562 15.0619 15.2587 15.4249 23.0195 23.0382 26.2101 26.2417 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 0.9505 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2722 ( 1151 PWs) bands (ev): -64.2253 -64.2253 -34.8363 -34.8311 -30.9635 -30.9543 -30.9161 -30.9152 -0.3929 -0.3555 8.1455 8.1675 9.3607 9.3784 9.4518 9.4600 12.2711 12.3277 13.1231 13.1488 14.2278 14.2514 16.2343 16.2497 16.6104 16.7902 21.7359 21.7755 25.1338 25.1728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.1361 ( 1148 PWs) bands (ev): -64.2264 -64.2264 -34.8313 -34.8264 -30.9557 -30.9465 -30.9105 -30.9086 -0.4978 -0.4629 8.2956 8.3166 8.9601 8.9720 9.2223 9.2549 12.2488 12.3368 13.0747 13.0871 14.7921 14.8276 16.1926 16.2665 17.2943 17.4365 21.2090 21.2601 25.0451 25.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1151 PWs) bands (ev): -64.2269 -64.2269 -34.8295 -34.8243 -30.9526 -30.9418 -30.9092 -30.9067 -0.5416 -0.5045 8.5133 8.5302 8.7970 8.8109 8.9963 9.0252 12.2473 12.3583 13.0542 13.0611 15.0850 15.1019 16.0481 16.1181 17.5973 17.6999 21.1292 21.1805 25.1338 25.1736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.8165 ( 1155 PWs) bands (ev): -64.2241 -64.2241 -34.8428 -34.8357 -30.9713 -30.9573 -30.9279 -30.9246 -0.2837 -0.2324 8.2312 8.2741 9.4172 9.4501 9.9925 10.0290 12.1375 12.2890 12.8759 13.0701 13.9059 14.0497 15.2916 15.4713 16.3821 16.6058 22.8606 22.9035 25.3806 25.4330 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 0.6310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.6804 ( 1149 PWs) bands (ev): -64.2233 -64.2233 -34.8471 -34.8385 -30.9744 -30.9547 -30.9395 -30.9333 -0.2170 -0.1535 8.3800 8.4508 9.5489 9.5980 10.3281 10.3341 11.9575 12.1288 12.6458 12.8426 13.8874 13.9224 14.7044 14.8681 16.2501 16.5020 23.9709 23.9762 25.6939 25.7791 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 k = 0.2222-0.6415 0.0907 ( 1150 PWs) bands (ev): -64.2244 -64.2244 -34.8414 -34.8344 -30.9734 -30.9597 -30.9212 -30.9187 -0.3157 -0.2648 8.4730 8.5119 9.3898 9.4115 9.5933 9.6123 12.2180 12.4380 12.8617 13.0043 13.7180 13.8150 15.9244 16.1054 16.3779 16.4593 22.9878 23.0080 24.2283 24.2771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.2268 ( 1149 PWs) bands (ev): -64.2249 -64.2249 -34.8389 -34.8325 -30.9708 -30.9589 -30.9164 -30.9143 -0.3595 -0.3132 8.6167 8.6774 9.0086 9.0657 9.4808 9.5205 12.4092 12.6202 12.8594 13.0524 13.7459 13.9121 15.9421 16.0971 16.7029 16.8638 22.5590 22.6007 24.1251 24.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.3629 ( 1151 PWs) bands (ev): -64.2250 -64.2250 -34.8387 -34.8317 -30.9687 -30.9540 -30.9193 -30.9157 -0.3714 -0.3205 8.6655 8.7010 9.1623 9.1916 9.2385 9.2925 12.4454 12.4524 12.7330 12.7878 14.2495 14.4275 15.5801 15.6898 16.9708 17.0774 22.6785 22.7307 24.3105 24.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.4990 ( 1157 PWs) bands (ev): -64.2247 -64.2247 -34.8403 -34.8329 -30.9683 -30.9522 -30.9252 -30.9203 -0.3415 -0.2877 8.5368 8.6053 9.0076 9.0650 9.6843 9.7343 12.2439 12.3890 12.7047 12.8656 14.4041 14.5833 15.1991 15.3181 16.8543 17.0254 22.7939 22.8481 24.9347 24.9693 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 0.9993 0.1963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415 0.6351 ( 1155 PWs) bands (ev): -64.2241 -64.2241 -34.8428 -34.8357 -30.9713 -30.9573 -30.9279 -30.9246 -0.2837 -0.2324 8.2312 8.2741 9.4172 9.4501 9.9925 10.0290 12.1375 12.2890 12.8759 13.0701 13.9059 14.0497 15.2916 15.4713 16.3821 16.6058 22.8606 22.9035 25.3806 25.4330 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 0.6310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.4536 ( 1146 PWs) bands (ev): -64.2235 -64.2235 -34.8454 -34.8384 -30.9756 -30.9614 -30.9312 -30.9281 -0.2288 -0.1777 8.0941 8.1282 9.8672 9.9046 10.2116 10.2269 11.8549 11.9671 12.9582 13.1157 13.7778 13.8225 15.4752 15.6635 15.7893 15.8242 23.2370 23.2513 25.6424 25.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6415-0.3175 ( 1154 PWs) bands (ev): -64.2232 -64.2232 -34.8473 -34.8394 -30.9763 -30.9598 -30.9364 -30.9323 -0.2038 -0.1460 8.1803 8.2279 9.8547 9.9059 10.3801 10.3899 11.8284 11.9408 12.7965 12.9967 13.7879 13.8952 14.8196 15.0373 15.9684 16.2139 23.7199 23.7377 25.9497 26.0410 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 k = 0.2222-0.6415-0.1814 ( 1149 PWs) bands (ev): -64.2233 -64.2233 -34.8471 -34.8385 -30.9744 -30.9547 -30.9395 -30.9333 -0.2170 -0.1535 8.3800 8.4508 9.5489 9.5980 10.3281 10.3341 11.9575 12.1288 12.6458 12.8426 13.8874 13.9224 14.7044 14.8681 16.2501 16.5020 23.9709 23.9762 25.6939 25.7791 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 k = 0.2222-0.6415-0.0454 ( 1156 PWs) bands (ev): -64.2238 -64.2238 -34.8448 -34.8365 -30.9743 -30.9560 -30.9323 -30.9268 -0.2606 -0.2001 8.4721 8.5353 9.3397 9.4020 10.1137 10.1680 11.7880 12.0217 12.7624 12.9470 13.9917 14.0720 15.1236 15.3685 16.3458 16.5576 23.8578 23.8797 24.5513 24.6438 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 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 1141 PWs) bands (ev): -64.2237 -64.2237 -34.8448 -34.8365 -30.9749 -30.9551 -30.9330 -30.9265 -0.2607 -0.2001 8.4036 8.4458 9.6036 9.6502 9.9993 10.0603 11.6427 11.8766 12.6310 12.8042 14.4519 14.4668 14.9487 15.2605 16.3242 16.4442 23.9337 23.9622 24.5600 24.6586 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 0.9438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.1361 ( 1156 PWs) bands (ev): -64.2238 -64.2238 -34.8448 -34.8365 -30.9743 -30.9560 -30.9323 -30.9268 -0.2606 -0.2001 8.4721 8.5353 9.3397 9.4020 10.1137 10.1680 11.7880 12.0217 12.7624 12.9470 13.9917 14.0720 15.1236 15.3685 16.3458 16.5576 23.8578 23.8797 24.5513 24.6438 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 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.2989 ev ! total energy = -246.86549349 Ry Harris-Foulkes estimate = -246.86549345 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.41331934 Ry hartree contribution = 54.91812308 Ry xc contribution = -35.24700106 Ry ewald contribution = -180.12322709 Ry smearing contrib. (-TS) = -0.00006907 Ry convergence has been achieved in 8 iterations Writing output data file RhN.save init_run : 6.58s CPU 17.20s WALL ( 1 calls) electrons : 42.44s CPU 45.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 2.46s WALL ( 1 calls) potinit : 0.36s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 35.97s CPU 36.50s WALL ( 9 calls) sum_band : 5.51s CPU 5.95s WALL ( 9 calls) v_of_rho : 0.31s CPU 0.97s WALL ( 9 calls) v_h : 0.05s CPU 0.17s WALL ( 9 calls) v_xc : 0.26s CPU 0.54s WALL ( 9 calls) newd : 0.52s CPU 0.76s WALL ( 9 calls) mix_rho : 0.32s CPU 1.16s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.11s WALL ( 1615 calls) cegterg : 34.75s CPU 34.88s WALL ( 765 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.54s WALL ( 765 calls) addusdens : 0.17s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 20.72s CPU 22.07s WALL ( 2479 calls) s_psi : 1.17s CPU 1.39s WALL ( 2479 calls) g_psi : 0.03s CPU 0.07s WALL ( 1629 calls) cdiaghg : 7.46s CPU 7.29s WALL ( 2309 calls) cegterg:over : 2.54s CPU 2.21s WALL ( 1629 calls) cegterg:upda : 0.09s CPU 0.19s WALL ( 1629 calls) cegterg:last : 0.01s CPU 0.11s WALL ( 765 calls) Called by h_psi: h_psi:vloc : 18.07s CPU 18.90s WALL ( 2479 calls) h_psi:vnl : 2.65s CPU 3.13s WALL ( 2479 calls) add_vuspsi : 0.38s CPU 0.91s WALL ( 2479 calls) General routines calbec : 3.05s CPU 2.76s WALL ( 3244 calls) fft : 0.52s CPU 1.33s WALL ( 273 calls) ffts : 0.07s CPU 0.21s WALL ( 72 calls) fftw : 21.08s CPU 21.85s WALL ( 263752 calls) interpolate : 0.10s CPU 0.27s WALL ( 72 calls) Parallel routines fft_scatter : 14.93s CPU 15.16s WALL ( 264097 calls) PWSCF : 0m58.20s CPU 1m28.38s WALL This run was terminated on: 11:51:47 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=