Program PWSCF v.5.1.1 starts on 27Aug2015 at 8:28:36 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 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 42 17 5 1257 309 54 Max 43 18 6 1260 328 57 Sum 2053 817 253 60375 15185 2637 bravais-lattice index = 14 lattice parameter (alat) = 6.4340 a.u. unit-cell volume = 188.3326 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 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)= 6.433986 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 S 6.00 32.06500 S( 1.00) Be 4.00 9.01220 Be( 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: 60375 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 15185 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 80, 18) NL pseudopotentials 0.03 Mb ( 40, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1258) G-vector shells 0.00 Mb ( 400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 80, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.03 Mb ( 48, 2, 18) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 9.99981, renormalised to 10.00000 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 52.6 secs per-process dynamical memory: 31.5 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.5 secs total energy = -50.49222741 Ry Harris-Foulkes estimate = -50.50074112 Ry estimated scf accuracy < 0.04473910 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 67.7 secs total energy = -50.48782218 Ry Harris-Foulkes estimate = -50.49294170 Ry estimated scf accuracy < 0.01824156 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 1.3 total cpu time spent up to now is 70.7 secs total energy = -50.48923556 Ry Harris-Foulkes estimate = -50.48929915 Ry estimated scf accuracy < 0.00051256 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-06, avg # of iterations = 3.7 total cpu time spent up to now is 75.5 secs total energy = -50.48970323 Ry Harris-Foulkes estimate = -50.48966992 Ry estimated scf accuracy < 0.00008557 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-07, avg # of iterations = 2.1 total cpu time spent up to now is 78.9 secs total energy = -50.48971908 Ry Harris-Foulkes estimate = -50.48976029 Ry estimated scf accuracy < 0.00012008 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 82.2 secs total energy = -50.48976233 Ry Harris-Foulkes estimate = -50.48974899 Ry estimated scf accuracy < 0.00000699 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.99E-08, avg # of iterations = 2.3 total cpu time spent up to now is 85.7 secs total energy = -50.48977110 Ry Harris-Foulkes estimate = -50.48976411 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.3 total cpu time spent up to now is 89.5 secs total energy = -50.48977527 Ry Harris-Foulkes estimate = -50.48977139 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 1.2 total cpu time spent up to now is 92.3 secs total energy = -50.48977695 Ry Harris-Foulkes estimate = -50.48977528 Ry estimated scf accuracy < 0.00000039 Ry iteration # 10 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 1.7 total cpu time spent up to now is 95.2 secs total energy = -50.48977788 Ry Harris-Foulkes estimate = -50.48977698 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.5 total cpu time spent up to now is 99.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -93.2989 -93.2989 -8.0955 -8.0955 5.6755 5.6755 5.7720 5.7720 5.7720 5.7720 11.3734 11.3734 11.3800 11.3800 11.3800 11.3800 11.8149 11.8149 occupation numbers 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 0.1361 ( 1901 PWs) bands (ev): -93.2989 -93.2989 -7.9508 -7.9508 4.7311 4.7311 5.5435 5.5435 5.6038 5.6038 11.3814 11.3814 11.6722 11.6722 11.6785 11.6787 12.8330 12.8330 occupation numbers 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 0.2722 ( 1910 PWs) bands (ev): -93.2989 -93.2989 -7.5428 -7.5428 2.8391 2.8391 5.1860 5.1860 5.2442 5.2442 11.3592 11.3592 12.2031 12.2031 12.2119 12.2122 14.7217 14.7217 occupation numbers 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 0.4082 ( 1898 PWs) bands (ev): -93.2989 -93.2989 -6.9737 -6.9737 1.0774 1.0774 4.8565 4.8565 4.9126 4.9126 11.3234 11.3234 12.3740 12.3740 12.3820 12.3823 16.2857 16.2857 occupation numbers 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 ( 1913 PWs) bands (ev): -93.2989 -93.2989 -6.5002 -6.5002 -0.0311 -0.0311 4.6712 4.6712 4.7263 4.7263 11.2951 11.2951 12.2865 12.2865 12.2933 12.2934 16.9910 16.9910 occupation numbers 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 ( 1901 PWs) bands (ev): -93.2989 -93.2989 -7.9508 -7.9508 4.7311 4.7311 5.5435 5.5435 5.6038 5.6038 11.3814 11.3814 11.6722 11.6722 11.6785 11.6787 12.8330 12.8330 occupation numbers 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 0.0907 ( 1900 PWs) bands (ev): -93.2989 -93.2989 -7.9026 -7.9026 4.9377 4.9377 5.2168 5.2168 5.2691 5.2691 11.0026 11.0026 12.1635 12.1635 12.1737 12.1737 12.7558 12.7558 occupation numbers 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 0.2268 ( 1918 PWs) bands (ev): -93.2989 -93.2989 -7.5818 -7.5818 3.4312 3.4328 4.8030 4.8033 5.0392 5.0415 11.0740 11.0744 12.4527 12.4548 12.8987 12.8989 13.7832 13.7833 occupation numbers 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 0.3629 ( 1905 PWs) bands (ev): -93.2989 -93.2989 -7.0602 -7.0602 1.6762 1.6773 4.4831 4.4835 4.6520 4.6538 11.3274 11.3283 12.5722 12.5725 13.2072 13.2073 14.5194 14.5271 occupation numbers 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 0.4990 ( 1906 PWs) bands (ev): -93.2989 -93.2989 -6.5308 -6.5307 0.3599 0.3607 4.2417 4.2438 4.3850 4.3852 11.4182 11.4194 12.4865 12.4874 13.0236 13.0236 15.9406 15.9544 occupation numbers 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 ( 1906 PWs) bands (ev): -93.2989 -93.2989 -6.3501 -6.3501 -0.0236 -0.0230 3.9879 3.9896 4.5028 4.5029 11.5584 11.5593 12.4450 12.4467 12.7785 12.7785 17.0139 17.0322 occupation numbers 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 ( 1912 PWs) bands (ev): -93.2989 -93.2989 -6.6906 -6.6906 0.7217 0.7226 3.9532 3.9549 4.8160 4.8161 11.7694 11.7695 12.5563 12.5605 12.6274 12.6278 16.1542 16.1687 occupation numbers 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 ( 1912 PWs) bands (ev): -93.2989 -93.2989 -7.2502 -7.2502 2.2195 2.2210 4.1822 4.1846 5.2289 5.2289 11.8620 11.8625 12.3409 12.3411 12.6499 12.6543 14.8101 14.8207 occupation numbers 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 0.1283-0.1814 ( 1911 PWs) bands (ev): -93.2989 -93.2989 -7.7178 -7.7178 3.8320 3.8345 4.7579 4.7612 5.5605 5.5606 11.6777 11.6781 11.8248 11.8249 12.2145 12.2147 13.7833 13.7854 occupation numbers 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 0.2566-0.0907 ( 1910 PWs) bands (ev): -93.2989 -93.2989 -7.5428 -7.5428 2.8391 2.8391 5.1860 5.1860 5.2442 5.2442 11.3592 11.3592 12.2031 12.2031 12.2119 12.2122 14.7217 14.7217 occupation numbers 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 0.0454 ( 1918 PWs) bands (ev): -93.2989 -93.2989 -7.5818 -7.5818 3.4312 3.4328 4.8030 4.8033 5.0392 5.0415 11.0740 11.0744 12.4527 12.4548 12.8987 12.8989 13.7832 13.7833 occupation numbers 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 0.1814 ( 1912 PWs) bands (ev): -93.2989 -93.2989 -7.3590 -7.3590 3.3728 3.3728 4.2761 4.2761 4.3252 4.3252 10.3528 10.3528 12.7346 12.7346 13.9558 13.9558 13.9744 13.9744 occupation numbers 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 0.3175 ( 1915 PWs) bands (ev): -93.2989 -93.2989 -6.9242 -6.9242 2.1667 2.1691 3.8613 3.8660 3.9431 3.9439 10.3603 10.3612 12.4140 12.4197 14.4364 14.4369 14.6871 14.6872 occupation numbers 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 0.4536 ( 1903 PWs) bands (ev): -93.2989 -93.2989 -6.4211 -6.4211 0.9723 0.9746 3.2725 3.2766 3.8180 3.8182 10.5753 10.5779 13.2874 13.2968 14.4817 14.4837 14.6575 14.6576 occupation numbers 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 ( 1893 PWs) bands (ev): -93.2989 -93.2989 -6.1330 -6.1330 0.3937 0.3959 2.7655 2.7693 3.9669 3.9669 10.8251 10.8281 14.0689 14.0720 14.2847 14.2847 15.5301 15.5421 occupation numbers 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 ( 1901 PWs) bands (ev): -93.2989 -93.2989 -6.3016 -6.3016 0.7204 0.7230 2.5717 2.5756 4.3466 4.3467 11.3027 11.3058 13.8427 13.8429 14.0428 14.0453 16.0420 16.0611 occupation numbers 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 ( 1913 PWs) bands (ev): -93.2989 -93.2989 -6.7762 -6.7762 1.5580 1.5611 2.9786 2.9828 4.8441 4.8441 11.8902 11.8926 13.1382 13.1386 13.5859 13.5979 14.7575 14.7808 occupation numbers 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 ( 1912 PWs) bands (ev): -93.2989 -93.2989 -7.2502 -7.2502 2.2195 2.2210 4.1822 4.1846 5.2289 5.2289 11.8620 11.8625 12.3409 12.3411 12.6499 12.6543 14.8101 14.8207 occupation numbers 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 0.3849-0.1361 ( 1898 PWs) bands (ev): -93.2989 -93.2989 -6.9737 -6.9737 1.0774 1.0774 4.8565 4.8565 4.9126 4.9126 11.3234 11.3234 12.3740 12.3740 12.3820 12.3823 16.2857 16.2857 occupation numbers 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 ( 1905 PWs) bands (ev): -93.2989 -93.2989 -7.0602 -7.0602 1.6762 1.6773 4.4831 4.4835 4.6520 4.6538 11.3274 11.3283 12.5722 12.5725 13.2072 13.2073 14.5194 14.5271 occupation numbers 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 0.1361 ( 1915 PWs) bands (ev): -93.2989 -93.2989 -6.9242 -6.9242 2.1667 2.1691 3.8613 3.8660 3.9431 3.9439 10.3603 10.3612 12.4140 12.4197 14.4364 14.4369 14.6871 14.6872 occupation numbers 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 ( 1932 PWs) bands (ev): -93.2989 -93.2989 -6.6000 -6.6000 1.8204 1.8204 3.4844 3.4844 3.5299 3.5299 9.5468 9.5468 11.3422 11.3422 16.1216 16.1216 16.1459 16.1459 occupation numbers 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 0.4082 ( 1907 PWs) bands (ev): -93.2989 -93.2989 -6.2000 -6.1999 1.1533 1.1559 2.9033 2.9077 3.3300 3.3302 9.5878 9.5890 11.4076 11.4122 16.6437 16.6514 16.6757 16.6770 occupation numbers 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 ( 1899 PWs) bands (ev): -93.2989 -93.2989 -5.9305 -5.9305 0.9064 0.9126 1.9758 1.9840 3.4386 3.4387 9.9939 9.9965 12.7921 12.8002 16.2990 16.2996 16.6414 16.6507 occupation numbers 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 ( 1896 PWs) bands (ev): -93.2989 -93.2989 -5.9792 -5.9792 1.0450 1.0591 1.5256 1.5413 3.8110 3.8110 10.5542 10.5572 14.8474 14.8581 15.3413 15.3416 16.3350 16.3442 occupation numbers 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 0.3849-0.4082 ( 1901 PWs) bands (ev): -93.2989 -93.2989 -6.3016 -6.3016 0.7204 0.7230 2.5717 2.5756 4.3466 4.3467 11.3027 11.3058 13.8427 13.8429 14.0428 14.0453 16.0420 16.0611 occupation numbers 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 ( 1912 PWs) bands (ev): -93.2989 -93.2989 -6.6906 -6.6906 0.7217 0.7226 3.9532 3.9549 4.8160 4.8161 11.7694 11.7695 12.5563 12.5605 12.6274 12.6278 16.1542 16.1687 occupation numbers 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 ( 1913 PWs) bands (ev): -93.2989 -93.2989 -6.5002 -6.5002 -0.0311 -0.0311 4.6712 4.6712 4.7263 4.7263 11.2951 11.2951 12.2865 12.2865 12.2933 12.2934 16.9910 16.9910 occupation numbers 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 ( 1906 PWs) bands (ev): -93.2989 -93.2989 -6.5308 -6.5307 0.3599 0.3607 4.2417 4.2438 4.3850 4.3852 11.4182 11.4194 12.4865 12.4874 13.0236 13.0236 15.9406 15.9544 occupation numbers 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 ( 1903 PWs) bands (ev): -93.2989 -93.2989 -6.4211 -6.4211 0.9723 0.9746 3.2725 3.2766 3.8180 3.8182 10.5753 10.5779 13.2874 13.2968 14.4817 14.4837 14.6575 14.6576 occupation numbers 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 ( 1907 PWs) bands (ev): -93.2989 -93.2989 -6.2000 -6.1999 1.1533 1.1559 2.9033 2.9077 3.3300 3.3302 9.5878 9.5890 11.4076 11.4122 16.6437 16.6514 16.6757 16.6770 occupation numbers 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 ( 1908 PWs) bands (ev): -93.2989 -93.2989 -5.9636 -5.9636 0.7685 0.7685 3.0548 3.0548 3.0986 3.0986 8.8946 8.8946 10.6997 10.6997 18.1775 18.1775 18.2059 18.2059 occupation numbers 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 0.5132-0.7258 ( 1904 PWs) bands (ev): -93.2989 -93.2989 -5.8514 -5.8514 0.7117 0.7142 2.5519 2.5561 3.1166 3.1167 9.2440 9.2450 11.1224 11.1266 18.0069 18.0084 18.2501 18.2702 occupation numbers 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 0.5132-0.5897 ( 1899 PWs) bands (ev): -93.2989 -93.2989 -5.9305 -5.9305 0.9064 0.9126 1.9758 1.9840 3.4386 3.4387 9.9939 9.9965 12.7921 12.8002 16.2990 16.2996 16.6414 16.6507 occupation numbers 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 ( 1893 PWs) bands (ev): -93.2989 -93.2989 -6.1330 -6.1330 0.3937 0.3959 2.7655 2.7693 3.9669 3.9669 10.8251 10.8281 14.0689 14.0720 14.2847 14.2847 15.5301 15.5421 occupation numbers 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 ( 1906 PWs) bands (ev): -93.2989 -93.2989 -6.3501 -6.3501 -0.0236 -0.0230 3.9879 3.9896 4.5028 4.5029 11.5584 11.5593 12.4450 12.4467 12.7785 12.7785 17.0139 17.0322 occupation numbers 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 ( 1918 PWs) bands (ev): -93.2989 -93.2989 -7.5818 -7.5818 3.4312 3.4328 4.8030 4.8033 5.0392 5.0415 11.0740 11.0744 12.4527 12.4548 12.8987 12.8989 13.7832 13.7833 occupation numbers 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 0.1925-0.0000 ( 1911 PWs) bands (ev): -93.2989 -93.2989 -7.7178 -7.7178 3.8320 3.8345 4.7579 4.7612 5.5605 5.5606 11.6777 11.6781 11.8248 11.8249 12.2145 12.2147 13.7833 13.7853 occupation numbers 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 0.2722 ( 1910 PWs) bands (ev): -93.2989 -93.2989 -7.2014 -7.2014 2.5427 2.5456 3.8458 3.8512 4.8162 4.8215 11.2139 11.2181 12.9126 12.9228 13.4712 13.4776 13.8061 13.8192 occupation numbers 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 0.4082 ( 1908 PWs) bands (ev): -93.2989 -93.2989 -6.6800 -6.6799 1.2896 1.2918 3.3109 3.3160 4.4063 4.4120 11.6491 11.6557 12.6321 12.6402 13.9869 14.0042 14.4997 14.5114 occupation numbers 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 ( 1904 PWs) bands (ev): -93.2989 -93.2989 -6.2576 -6.2576 0.3768 0.3784 3.1636 3.1690 4.0603 4.0666 11.7896 11.7950 12.3013 12.3102 14.4302 14.4471 15.8468 15.8568 occupation numbers 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 ( 1905 PWs) bands (ev): -93.2989 -93.2989 -7.0602 -7.0602 1.6762 1.6773 4.4831 4.4835 4.6520 4.6538 11.3274 11.3283 12.5722 12.5725 13.2072 13.2073 14.5194 14.5271 occupation numbers 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 0.3208-0.0454 ( 1912 PWs) bands (ev): -93.2989 -93.2989 -7.2502 -7.2502 2.2195 2.2210 4.1822 4.1846 5.2289 5.2289 11.8620 11.8625 12.3409 12.3411 12.6499 12.6543 14.8101 14.8207 occupation numbers 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 0.0907 ( 1910 PWs) bands (ev): -93.2989 -93.2989 -7.2014 -7.2014 2.5427 2.5456 3.8458 3.8512 4.8162 4.8215 11.2139 11.2181 12.9126 12.9228 13.4712 13.4776 13.8061 13.8192 occupation numbers 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 0.2268 ( 1915 PWs) bands (ev): -93.2989 -93.2989 -6.9242 -6.9242 2.1667 2.1691 3.8613 3.8660 3.9431 3.9439 10.3603 10.3612 12.4140 12.4197 14.4364 14.4369 14.6871 14.6872 occupation numbers 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 0.3629 ( 1902 PWs) bands (ev): -93.2989 -93.2989 -6.4960 -6.4960 1.5153 1.5187 3.0711 3.0812 3.6324 3.6430 10.4868 10.4913 12.1264 12.1328 14.5237 14.5378 16.1094 16.1285 occupation numbers 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 ( 1900 PWs) bands (ev): -93.2989 -93.2989 -6.0950 -6.0950 0.9334 0.9378 2.4597 2.4685 3.3131 3.3212 10.9477 10.9531 13.0049 13.0121 14.2947 14.3079 16.6704 16.6895 occupation numbers 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 0.3208-0.5897 ( 1891 PWs) bands (ev): -93.2989 -93.2989 -5.9789 -5.9789 0.8053 0.8109 2.0307 2.0387 3.4398 3.4453 11.3500 11.3556 13.4953 13.5027 15.2628 15.2894 16.0957 16.0977 occupation numbers 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 0.3208-0.4536 ( 1894 PWs) bands (ev): -93.2989 -93.2989 -6.2410 -6.2410 1.0571 1.0622 2.2371 2.2444 3.8933 3.8988 11.9287 11.9362 12.8229 12.8297 14.3350 14.3532 16.0560 16.0764 occupation numbers 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 0.3208-0.3175 ( 1908 PWs) bands (ev): -93.2989 -93.2989 -6.6800 -6.6799 1.2896 1.2918 3.3109 3.3160 4.4063 4.4120 11.6491 11.6557 12.6321 12.6402 13.9869 14.0042 14.4997 14.5114 occupation numbers 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 ( 1906 PWs) bands (ev): -93.2989 -93.2989 -6.5308 -6.5307 0.3599 0.3607 4.2417 4.2438 4.3850 4.3852 11.4182 11.4194 12.4865 12.4874 13.0236 13.0236 15.9406 15.9544 occupation numbers 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 ( 1912 PWs) bands (ev): -93.2989 -93.2989 -6.6906 -6.6906 0.7217 0.7226 3.9532 3.9549 4.8160 4.8161 11.7694 11.7695 12.5563 12.5605 12.6274 12.6278 16.1542 16.1687 occupation numbers 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 ( 1908 PWs) bands (ev): -93.2989 -93.2989 -6.6800 -6.6799 1.2896 1.2918 3.3109 3.3160 4.4063 4.4120 11.6491 11.6557 12.6321 12.6402 13.9869 14.0042 14.4997 14.5114 occupation numbers 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 ( 1902 PWs) bands (ev): -93.2989 -93.2989 -6.4960 -6.4960 1.5153 1.5187 3.0711 3.0812 3.6324 3.6430 10.4868 10.4913 12.1264 12.1328 14.5237 14.5378 16.1094 16.1285 occupation numbers 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 ( 1907 PWs) bands (ev): -93.2989 -93.2989 -6.2000 -6.1999 1.1533 1.1559 2.9033 2.9077 3.3300 3.3302 9.5878 9.5890 11.4076 11.4122 16.6437 16.6514 16.6757 16.6770 occupation numbers 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 ( 1903 PWs) bands (ev): -93.2989 -93.2989 -5.9263 -5.9262 0.8960 0.8998 2.6523 2.6690 2.8010 2.8172 9.9045 9.9061 11.5366 11.5415 16.4430 16.4600 17.8748 17.9014 occupation numbers 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 0.4491-0.6351 ( 1897 PWs) bands (ev): -93.2989 -93.2989 -5.8355 -5.8355 1.0825 1.0940 1.7812 1.7947 2.9357 2.9398 10.6530 10.6565 12.8573 12.8649 15.8097 15.8208 16.3759 16.3958 occupation numbers 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 0.4491-0.4990 ( 1891 PWs) bands (ev): -93.2989 -93.2989 -5.9789 -5.9789 0.8053 0.8109 2.0307 2.0387 3.4398 3.4453 11.3500 11.3556 13.4953 13.5027 15.2628 15.2894 16.0957 16.0977 occupation numbers 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 0.4491-0.3629 ( 1904 PWs) bands (ev): -93.2989 -93.2989 -6.2576 -6.2576 0.3768 0.3784 3.1636 3.1690 4.0603 4.0666 11.7896 11.7950 12.3013 12.3102 14.4302 14.4471 15.8468 15.8568 occupation numbers 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 ( 1906 PWs) bands (ev): -93.2989 -93.2989 -6.3501 -6.3501 -0.0236 -0.0230 3.9879 3.9896 4.5028 4.5029 11.5584 11.5593 12.4450 12.4467 12.7785 12.7785 17.0139 17.0322 occupation numbers 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 ( 1904 PWs) bands (ev): -93.2989 -93.2989 -6.2576 -6.2576 0.3768 0.3784 3.1636 3.1690 4.0603 4.0666 11.7896 11.7950 12.3013 12.3102 14.4302 14.4471 15.8468 15.8568 occupation numbers 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 ( 1900 PWs) bands (ev): -93.2989 -93.2989 -6.0950 -6.0950 0.9334 0.9378 2.4597 2.4685 3.3131 3.3212 10.9477 10.9531 13.0049 13.0121 14.2947 14.3079 16.6704 16.6895 occupation numbers 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 0.6804 ( 1903 PWs) bands (ev): -93.2989 -93.2989 -5.9263 -5.9262 0.8960 0.8998 2.6523 2.6690 2.8010 2.8172 9.9045 9.9061 11.5366 11.5415 16.4430 16.4600 17.8748 17.9014 occupation numbers 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 ( 1904 PWs) bands (ev): -93.2989 -93.2989 -5.8514 -5.8514 0.7117 0.7142 2.5519 2.5561 3.1166 3.1167 9.2440 9.2450 11.1224 11.1266 18.0069 18.0084 18.2501 18.2702 occupation numbers 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 0.3849-0.2722 ( 1903 PWs) bands (ev): -93.2989 -93.2989 -6.4211 -6.4211 0.9723 0.9746 3.2725 3.2766 3.8180 3.8182 10.5753 10.5779 13.2874 13.2968 14.4817 14.4837 14.6575 14.6576 occupation numbers 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 ( 1908 PWs) bands (ev): -93.2989 -93.2989 -6.6800 -6.6799 1.2896 1.2918 3.3109 3.3160 4.4063 4.4120 11.6491 11.6557 12.6321 12.6402 13.9869 14.0042 14.4997 14.5114 occupation numbers 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 ( 1913 PWs) bands (ev): -93.2989 -93.2989 -6.7762 -6.7762 1.5580 1.5611 2.9786 2.9828 4.8441 4.8441 11.8902 11.8926 13.1382 13.1386 13.5859 13.5979 14.7575 14.7809 occupation numbers 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 ( 1900 PWs) bands (ev): -93.2989 -93.2989 -6.0950 -6.0950 0.9334 0.9378 2.4597 2.4685 3.3131 3.3212 10.9477 10.9531 13.0049 13.0121 14.2947 14.3079 16.6704 16.6895 occupation numbers 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 0.3849-0.6804 ( 1898 PWs) bands (ev): -93.2989 -93.2989 -5.8591 -5.8591 1.2001 1.2148 1.8530 1.8715 2.6188 2.6273 12.0097 12.0145 13.2885 13.2903 14.1617 14.1741 15.7563 15.7713 occupation numbers 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 0.0907 ( 1893 PWs) bands (ev): -93.2989 -93.2989 -6.1330 -6.1330 0.3937 0.3959 2.7655 2.7693 3.9669 3.9669 10.8251 10.8281 14.0689 14.0720 14.2847 14.2847 15.5301 15.5421 occupation numbers 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 ( 1904 PWs) bands (ev): -93.2989 -93.2989 -6.2576 -6.2576 0.3768 0.3784 3.1636 3.1690 4.0603 4.0666 11.7896 11.7950 12.3013 12.3102 14.4302 14.4471 15.8468 15.8568 occupation numbers 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 ( 1901 PWs) bands (ev): -93.2989 -93.2989 -6.3016 -6.3016 0.7204 0.7230 2.5717 2.5756 4.3466 4.3467 11.3027 11.3058 13.8427 13.8429 14.0428 14.0453 16.0420 16.0611 occupation numbers 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 ( 1894 PWs) bands (ev): -93.2989 -93.2989 -6.2410 -6.2410 1.0571 1.0622 2.2371 2.2444 3.8933 3.8988 11.9287 11.9362 12.8229 12.8297 14.3350 14.3532 16.0560 16.0764 occupation numbers 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 0.6351 ( 1900 PWs) bands (ev): -93.2989 -93.2989 -6.0950 -6.0950 0.9334 0.9378 2.4597 2.4685 3.3131 3.3212 10.9477 10.9531 13.0049 13.0121 14.2947 14.3079 16.6704 16.6895 occupation numbers 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 = 0.2222-0.6415-0.4536 ( 1899 PWs) bands (ev): -93.2989 -93.2989 -5.9305 -5.9305 0.9064 0.9126 1.9758 1.9840 3.4386 3.4387 9.9939 9.9965 12.7921 12.8002 16.2990 16.2996 16.6414 16.6507 occupation numbers 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 ( 1897 PWs) bands (ev): -93.2989 -93.2989 -5.8355 -5.8355 1.0825 1.0940 1.7812 1.7947 2.9357 2.9398 10.6530 10.6565 12.8573 12.8649 15.8097 15.8208 16.3759 16.3958 occupation numbers 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 = 0.2222-0.6415-0.1814 ( 1898 PWs) bands (ev): -93.2989 -93.2989 -5.8591 -5.8591 1.2001 1.2148 1.8530 1.8715 2.6188 2.6273 12.0097 12.0145 13.2885 13.2903 14.1617 14.1741 15.7563 15.7713 occupation numbers 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 = 0.2222-0.6415-0.0454 ( 1891 PWs) bands (ev): -93.2989 -93.2989 -5.9789 -5.9789 0.8053 0.8109 2.0307 2.0387 3.4398 3.4453 11.3500 11.3556 13.4953 13.5027 15.2628 15.2894 16.0957 16.0977 occupation numbers 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 = 0.3333-0.5774 0.0000 ( 1896 PWs) bands (ev): -93.2989 -93.2989 -5.9792 -5.9792 1.0450 1.0591 1.5256 1.5413 3.8110 3.8110 10.5542 10.5572 14.8474 14.8581 15.3413 15.3416 16.3350 16.3442 occupation numbers 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 = 0.3333-0.5774 0.1361 ( 1891 PWs) bands (ev): -93.2989 -93.2989 -5.9789 -5.9789 0.8053 0.8109 2.0307 2.0387 3.4398 3.4453 11.3500 11.3556 13.4953 13.5027 15.2628 15.2894 16.0957 16.0977 occupation numbers 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 7.8327 ev ! total energy = -50.48977874 Ry Harris-Foulkes estimate = -50.48977788 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -18.34422172 Ry hartree contribution = 9.16561912 Ry xc contribution = -10.87873059 Ry ewald contribution = -30.43244555 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BeS.save init_run : 3.84s CPU 23.39s WALL ( 1 calls) electrons : 43.32s CPU 47.31s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 3.24s WALL ( 1 calls) potinit : 0.61s CPU 2.42s WALL ( 1 calls) Called by electrons: c_bands : 34.87s CPU 35.58s WALL ( 12 calls) sum_band : 6.60s CPU 7.59s WALL ( 12 calls) v_of_rho : 0.48s CPU 1.73s WALL ( 12 calls) v_h : 0.02s CPU 0.07s WALL ( 12 calls) v_xc : 0.46s CPU 1.11s WALL ( 12 calls) newd : 1.17s CPU 2.45s WALL ( 12 calls) mix_rho : 0.49s CPU 1.49s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.17s WALL ( 2125 calls) cegterg : 33.01s CPU 33.34s WALL ( 1020 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.47s WALL ( 1020 calls) addusdens : 0.51s CPU 0.58s WALL ( 12 calls) Called by *egterg: h_psi : 23.25s CPU 24.95s WALL ( 3529 calls) s_psi : 0.92s CPU 1.29s WALL ( 3529 calls) g_psi : 0.03s CPU 0.04s WALL ( 2424 calls) cdiaghg : 3.84s CPU 4.41s WALL ( 3359 calls) cegterg:over : 1.91s CPU 1.39s WALL ( 2424 calls) cegterg:upda : 0.13s CPU 0.21s WALL ( 2424 calls) cegterg:last : 0.06s CPU 0.10s WALL ( 1020 calls) Called by h_psi: h_psi:vloc : 20.20s CPU 21.38s WALL ( 3529 calls) h_psi:vnl : 3.03s CPU 3.11s WALL ( 3529 calls) add_vuspsi : 0.26s CPU 0.94s WALL ( 3529 calls) General routines calbec : 3.77s CPU 2.64s WALL ( 4549 calls) fft : 0.91s CPU 2.38s WALL ( 366 calls) ffts : 0.06s CPU 0.16s WALL ( 96 calls) fftw : 22.24s CPU 23.43s WALL ( 226888 calls) interpolate : 0.21s CPU 0.31s WALL ( 96 calls) Parallel routines fft_scatter : 16.21s CPU 16.85s WALL ( 227350 calls) PWSCF : 0m53.12s CPU 1m45.35s WALL This run was terminated on: 8:30:17 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=