Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 15 4 478 227 38 Max 25 16 5 481 240 43 Sum 877 547 163 17261 8363 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.2573 a.u. unit-cell volume = 173.2421 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.257336 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Zr 4.00 91.22400 Zr( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] 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: 17261 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 68, 16) NL pseudopotentials 0.02 Mb ( 34, 30) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 480) G-vector shells 0.00 Mb ( 173) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 68, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 30, 2, 16) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 7.99779, renormalised to 8.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 2.3 secs total energy = -22.00835064 Ry Harris-Foulkes estimate = -22.43911672 Ry estimated scf accuracy < 0.57992741 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 2.9 total cpu time spent up to now is 3.7 secs total energy = -22.12012893 Ry Harris-Foulkes estimate = -22.60553569 Ry estimated scf accuracy < 1.17061362 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-03, avg # of iterations = 2.2 total cpu time spent up to now is 4.8 secs total energy = -22.30479743 Ry Harris-Foulkes estimate = -22.30588528 Ry estimated scf accuracy < 0.00404845 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 3.9 total cpu time spent up to now is 6.6 secs total energy = -22.30927726 Ry Harris-Foulkes estimate = -22.30940133 Ry estimated scf accuracy < 0.00039330 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 2.1 total cpu time spent up to now is 7.6 secs total energy = -22.30931977 Ry Harris-Foulkes estimate = -22.30936151 Ry estimated scf accuracy < 0.00011578 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 1.4 total cpu time spent up to now is 8.5 secs total energy = -22.30933314 Ry Harris-Foulkes estimate = -22.30933547 Ry estimated scf accuracy < 0.00000525 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-08, avg # of iterations = 3.5 total cpu time spent up to now is 10.0 secs total energy = -22.30933665 Ry Harris-Foulkes estimate = -22.30933702 Ry estimated scf accuracy < 0.00000217 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 10.8 secs total energy = -22.30933644 Ry Harris-Foulkes estimate = -22.30933671 Ry estimated scf accuracy < 0.00000137 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 11.6 secs total energy = -22.30933638 Ry Harris-Foulkes estimate = -22.30933649 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-09, avg # of iterations = 1.2 total cpu time spent up to now is 12.5 secs total energy = -22.30933641 Ry Harris-Foulkes estimate = -22.30933642 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-10, avg # of iterations = 2.8 total cpu time spent up to now is 13.7 secs total energy = -22.30933642 Ry Harris-Foulkes estimate = -22.30933642 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.6 total cpu time spent up to now is 14.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -1.6130 -1.6130 11.0141 11.0141 11.0141 11.0142 11.0872 11.0872 11.3913 11.3913 11.4559 11.4559 11.4559 11.4559 12.7518 12.7518 occupation numbers 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1361 ( 1007 PWs) bands (ev): -1.3585 -1.3585 9.6205 9.6205 9.9686 9.9686 9.9840 9.9840 11.5217 11.5217 11.5276 11.5276 12.2586 12.2586 14.3107 14.3135 occupation numbers 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 ( 1019 PWs) bands (ev): -0.6496 -0.6496 7.7774 7.7774 8.5719 8.5719 8.5871 8.5871 12.3211 12.3211 12.3244 12.3244 12.9382 12.9382 16.5571 16.5609 occupation numbers 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 ( 1044 PWs) bands (ev): 0.3490 0.3490 6.0519 6.0519 7.5827 7.5827 7.6006 7.6006 13.4368 13.4368 13.4395 13.4395 13.8364 13.8364 18.7219 18.7250 occupation numbers 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 ( 1038 PWs) bands (ev): 1.2781 1.2781 4.7917 4.7917 7.0764 7.0764 7.0960 7.0960 14.3580 14.3580 14.3652 14.3652 15.0543 15.0543 17.8402 17.8402 occupation numbers 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 ( 1007 PWs) bands (ev): -1.3585 -1.3585 9.6205 9.6205 9.9686 9.9686 9.9840 9.9840 11.5217 11.5217 11.5276 11.5276 12.2586 12.2586 14.3103 14.3135 occupation numbers 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 ( 1006 PWs) bands (ev): -1.2861 -1.2861 8.9963 8.9963 10.1668 10.1668 10.2227 10.2227 10.5839 10.5839 12.7751 12.7751 12.8118 12.8118 12.9318 12.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.5682 0.5682 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1018 PWs) bands (ev): -0.7696 -0.7696 7.6704 7.6704 8.9720 8.9720 9.3682 9.3682 11.0347 11.0347 12.9076 12.9076 13.5212 13.5212 14.8092 14.8092 occupation numbers 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 ( 1031 PWs) bands (ev): 0.0555 0.0555 6.4115 6.4115 7.7997 7.7997 8.2866 8.2866 11.8998 11.8998 13.8126 13.8126 14.3047 14.3047 16.8909 16.8909 occupation numbers 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 ( 1030 PWs) bands (ev): 0.9152 0.9152 5.3055 5.3055 7.2063 7.2063 7.5068 7.5068 13.0460 13.0460 14.5744 14.5744 15.1462 15.1462 18.5044 18.5044 occupation numbers 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 ( 1040 PWs) bands (ev): 1.2600 1.2600 4.8854 4.8854 7.1539 7.1539 7.1814 7.1814 14.1001 14.1001 14.3913 14.3913 15.1608 15.1608 18.2645 18.2645 occupation numbers 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 ( 1038 PWs) bands (ev): 0.7014 0.7014 5.5890 5.5890 7.2996 7.2996 7.5839 7.5839 13.3883 13.3883 13.7599 13.7599 14.9002 14.9002 17.8394 17.8394 occupation numbers 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 ( 1035 PWs) bands (ev): -0.2013 -0.2013 6.9425 6.9425 7.9017 7.9017 8.3324 8.3324 12.2719 12.2719 13.1770 13.1770 13.9743 13.9743 15.9356 15.9356 occupation numbers 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 ( 1019 PWs) bands (ev): -0.9650 -0.9650 8.4946 8.4946 8.9044 8.9044 9.2392 9.2392 11.5166 11.5166 12.6640 12.6640 12.9444 12.9444 14.3537 14.3537 occupation numbers 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 ( 1019 PWs) bands (ev): -0.6496 -0.6496 7.7774 7.7774 8.5719 8.5719 8.5871 8.5871 12.3211 12.3211 12.3244 12.3244 12.9382 12.9382 16.5558 16.5581 occupation numbers 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 ( 1018 PWs) bands (ev): -0.7696 -0.7696 7.6704 7.6704 8.9720 8.9720 9.3682 9.3682 11.0347 11.0347 12.9076 12.9076 13.5212 13.5212 14.8092 14.8092 occupation numbers 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 ( 1010 PWs) bands (ev): -0.5517 -0.5517 6.9750 6.9750 9.6248 9.6248 9.7545 9.7545 9.8324 9.8324 13.3855 13.3855 14.4523 14.4523 14.5102 14.5102 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 k = 0.0000 0.2566 0.3175 ( 1033 PWs) bands (ev): -0.0966 -0.0966 6.4643 6.4643 8.4503 8.4503 9.2496 9.2496 10.5282 10.5282 14.1060 14.1060 15.0814 15.0814 15.5745 15.5745 occupation numbers 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 ( 1033 PWs) bands (ev): 0.4319 0.4319 6.1109 6.1109 7.5759 7.5759 8.3758 8.3758 11.5108 11.5108 14.9191 14.9191 15.4631 15.4631 17.0570 17.0570 occupation numbers 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 ( 1035 PWs) bands (ev): 0.8328 0.8328 5.7067 5.7067 7.3298 7.3298 7.7150 7.7150 12.8143 12.8143 14.6773 14.6773 15.2271 15.2271 18.4879 18.4879 occupation numbers 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 ( 1036 PWs) bands (ev): 0.8551 0.8551 5.5944 5.5944 7.4028 7.4028 7.4912 7.4912 13.7488 13.7488 14.1498 14.1498 14.7979 14.7979 17.2153 17.2153 occupation numbers 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 ( 1035 PWs) bands (ev): 0.4118 0.4118 6.0803 6.0803 7.4841 7.4841 7.8403 7.8403 12.8077 12.8077 14.2809 14.2809 14.6761 14.6761 16.0262 16.0262 occupation numbers 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 ( 1035 PWs) bands (ev): -0.2013 -0.2013 6.9425 6.9425 7.9017 7.9017 8.3324 8.3324 12.2719 12.2719 13.1770 13.1770 13.9743 13.9743 15.9356 15.9356 occupation numbers 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 ( 1044 PWs) bands (ev): 0.3490 0.3490 6.0519 6.0519 7.5827 7.5827 7.6006 7.6006 13.4368 13.4368 13.4395 13.4395 13.8364 13.8364 18.7204 18.7279 occupation numbers 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 ( 1031 PWs) bands (ev): 0.0555 0.0555 6.4115 6.4115 7.7997 7.7997 8.2866 8.2866 11.8998 11.8998 13.8126 13.8126 14.3047 14.3047 16.8909 16.8909 occupation numbers 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 ( 1033 PWs) bands (ev): -0.0966 -0.0966 6.4643 6.4643 8.4503 8.4503 9.2496 9.2496 10.5282 10.5282 14.1060 14.1060 15.0814 15.0814 15.5745 15.5745 occupation numbers 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 ( 1030 PWs) bands (ev): -0.1083 -0.1083 6.6208 6.6208 8.7519 8.7519 9.8535 9.8535 9.9535 9.9535 13.9637 13.9637 15.5422 15.5422 15.6203 15.6203 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 k = 0.0000 0.3849 0.4082 ( 1039 PWs) bands (ev): 0.0279 0.0279 6.9101 6.9101 8.0805 8.0805 9.4901 9.4901 10.4608 10.4608 14.9044 14.9044 15.6850 15.6850 15.8171 15.8171 occupation numbers 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 ( 1034 PWs) bands (ev): 0.3098 0.3098 6.8869 6.8869 7.5159 7.5159 8.6269 8.6269 11.4033 11.4033 15.1360 15.1360 15.5506 15.5506 17.1035 17.1035 occupation numbers 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 ( 1031 PWs) bands (ev): 0.6574 0.6574 6.1894 6.1894 7.4291 7.4291 7.8778 7.8778 12.7867 12.7867 14.4328 14.4328 15.3023 15.3023 17.3414 17.3414 occupation numbers 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 ( 1036 PWs) bands (ev): 0.8551 0.8551 5.5944 5.5944 7.4028 7.4028 7.4912 7.4912 13.7488 13.7488 14.1498 14.1498 14.7979 14.7979 17.2153 17.2153 occupation numbers 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 ( 1038 PWs) bands (ev): 0.7014 0.7014 5.5890 5.5890 7.2996 7.2996 7.5839 7.5839 13.3883 13.3883 13.7599 13.7599 14.9002 14.9002 17.8394 17.8394 occupation numbers 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 ( 1038 PWs) bands (ev): 1.2781 1.2781 4.7917 4.7917 7.0764 7.0764 7.0960 7.0960 14.3580 14.3580 14.3652 14.3652 15.0543 15.0543 17.8402 17.8402 occupation numbers 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 ( 1030 PWs) bands (ev): 0.9152 0.9152 5.3055 5.3055 7.2063 7.2063 7.5068 7.5068 13.0460 13.0460 14.5744 14.5744 15.1462 15.1462 18.5044 18.5044 occupation numbers 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 ( 1033 PWs) bands (ev): 0.4319 0.4319 6.1109 6.1109 7.5759 7.5759 8.3758 8.3758 11.5108 11.5108 14.9191 14.9191 15.4631 15.4631 17.0570 17.0570 occupation numbers 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 ( 1039 PWs) bands (ev): 0.0279 0.0279 6.9101 6.9101 8.0805 8.0805 9.4901 9.4901 10.4608 10.4608 14.9044 14.9044 15.6850 15.6850 15.8171 15.8171 occupation numbers 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 ( 1034 PWs) bands (ev): -0.1579 -0.1579 7.4442 7.4442 8.2607 8.2607 10.1393 10.1393 10.2565 10.2565 14.3772 14.3772 15.7119 15.7119 15.8013 15.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9088 0.9088 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.7258 ( 1033 PWs) bands (ev): -0.0585 -0.0585 7.5846 7.5846 7.8996 7.8996 9.6705 9.6705 10.5172 10.5172 15.2985 15.2985 15.5669 15.5669 15.7240 15.7240 occupation numbers 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 ( 1034 PWs) bands (ev): 0.3098 0.3098 6.8869 6.8869 7.5159 7.5159 8.6269 8.6269 11.4033 11.4033 15.1360 15.1360 15.5506 15.5506 17.1035 17.1035 occupation numbers 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 ( 1035 PWs) bands (ev): 0.8328 0.8328 5.7067 5.7067 7.3299 7.3299 7.7150 7.7150 12.8143 12.8143 14.6773 14.6773 15.2271 15.2271 18.4879 18.4879 occupation numbers 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 ( 1040 PWs) bands (ev): 1.2600 1.2600 4.8854 4.8854 7.1539 7.1539 7.1814 7.1814 14.1001 14.1001 14.3913 14.3913 15.1608 15.1608 18.2645 18.2645 occupation numbers 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 ( 1018 PWs) bands (ev): -0.7696 -0.7696 7.6704 7.6704 8.9720 8.9720 9.3682 9.3682 11.0347 11.0347 12.9076 12.9076 13.5212 13.5212 14.8092 14.8092 occupation numbers 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 ( 1019 PWs) bands (ev): -0.9650 -0.9650 8.4946 8.4946 8.9044 8.9044 9.2392 9.2392 11.5166 11.5166 12.6640 12.6640 12.9444 12.9444 14.3537 14.3537 occupation numbers 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 ( 1030 PWs) bands (ev): -0.2458 -0.2458 6.7699 6.7699 8.5066 8.5066 8.5385 8.5385 11.3488 11.3488 13.8804 13.8804 14.2968 14.2968 15.2375 15.2375 occupation numbers 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 ( 1034 PWs) bands (ev): 0.4180 0.4180 6.0209 6.0209 7.6227 7.6227 7.9835 7.9835 12.1570 12.1570 14.4737 14.4737 15.0543 15.0543 16.5476 16.5476 occupation numbers 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 ( 1042 PWs) bands (ev): 0.9138 0.9138 5.4921 5.4921 7.3039 7.3039 7.5550 7.5550 13.2014 13.2014 14.4100 14.4100 15.2333 15.2333 18.1649 18.1649 occupation numbers 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 ( 1031 PWs) bands (ev): 0.0555 0.0555 6.4115 6.4115 7.7997 7.7997 8.2866 8.2866 11.8998 11.8998 13.8126 13.8126 14.3047 14.3047 16.8909 16.8909 occupation numbers 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 ( 1035 PWs) bands (ev): -0.2013 -0.2013 6.9425 6.9425 7.9017 7.9017 8.3324 8.3324 12.2719 12.2719 13.1770 13.1770 13.9743 13.9743 15.9356 15.9356 occupation numbers 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 ( 1030 PWs) bands (ev): -0.2458 -0.2458 6.7699 6.7699 8.5066 8.5066 8.5385 8.5385 11.3488 11.3488 13.8804 13.8804 14.2968 14.2968 15.2375 15.2375 occupation numbers 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 ( 1033 PWs) bands (ev): -0.0966 -0.0966 6.4643 6.4643 8.4503 8.4503 9.2496 9.2496 10.5282 10.5282 14.1060 14.1060 15.0814 15.0814 15.5745 15.5745 occupation numbers 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 ( 1036 PWs) bands (ev): 0.1638 0.1638 6.4443 6.4443 8.0819 8.0819 8.6641 8.6641 11.1071 11.1071 14.8151 14.8151 15.4794 15.4794 15.8276 15.8276 occupation numbers 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 ( 1042 PWs) bands (ev): 0.4471 0.4471 6.4869 6.4869 7.5496 7.5496 8.1409 8.1409 12.0014 12.0014 14.8124 14.8124 15.5738 15.5738 16.8207 16.8207 occupation numbers 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 ( 1035 PWs) bands (ev): 0.6580 0.6580 6.2294 6.2294 7.4201 7.4201 7.7998 7.7998 13.1328 13.1328 13.9305 13.9305 15.4931 15.4931 17.6996 17.6996 occupation numbers 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 ( 1034 PWs) bands (ev): 0.6681 0.6681 5.9867 5.9867 7.5496 7.5496 7.6312 7.6312 12.9932 12.9932 14.4144 14.4144 15.2755 15.2755 16.5788 16.5788 occupation numbers 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 ( 1034 PWs) bands (ev): 0.4180 0.4180 6.0209 6.0209 7.6227 7.6227 7.9835 7.9835 12.1570 12.1570 14.4737 14.4737 15.0543 15.0543 16.5476 16.5476 occupation numbers 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 ( 1030 PWs) bands (ev): 0.9152 0.9152 5.3055 5.3055 7.2063 7.2063 7.5068 7.5068 13.0460 13.0460 14.5744 14.5744 15.1462 15.1462 18.5044 18.5044 occupation numbers 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 ( 1038 PWs) bands (ev): 0.7014 0.7014 5.5890 5.5890 7.2996 7.2996 7.5839 7.5839 13.3883 13.3883 13.7599 13.7599 14.9002 14.9002 17.8394 17.8394 occupation numbers 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 ( 1034 PWs) bands (ev): 0.4180 0.4180 6.0209 6.0209 7.6227 7.6227 7.9835 7.9835 12.1570 12.1570 14.4737 14.4737 15.0543 15.0543 16.5476 16.5476 occupation numbers 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 ( 1036 PWs) bands (ev): 0.1638 0.1638 6.4443 6.4443 8.0819 8.0819 8.6641 8.6641 11.1071 11.1071 14.8151 14.8151 15.4794 15.4794 15.8276 15.8276 occupation numbers 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 ( 1039 PWs) bands (ev): 0.0279 0.0279 6.9101 6.9101 8.0805 8.0805 9.4901 9.4901 10.4608 10.4608 14.9044 14.9044 15.6850 15.6850 15.8171 15.8171 occupation numbers 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 ( 1039 PWs) bands (ev): 0.0788 0.0788 7.3208 7.3208 7.8528 7.8528 8.8488 8.8488 11.1693 11.1693 15.2651 15.2651 15.6836 15.6836 15.7808 15.7808 occupation numbers 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 ( 1041 PWs) bands (ev): 0.3187 0.3187 7.1955 7.1955 7.4830 7.4830 8.2016 8.2016 11.9978 11.9978 14.7191 14.7191 15.6958 15.6958 16.9412 16.9412 occupation numbers 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 ( 1035 PWs) bands (ev): 0.6580 0.6580 6.2294 6.2294 7.4201 7.4201 7.7998 7.7998 13.1328 13.1328 13.9305 13.9305 15.4931 15.4931 17.6996 17.6996 occupation numbers 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 ( 1042 PWs) bands (ev): 0.9138 0.9138 5.4921 5.4921 7.3039 7.3039 7.5550 7.5550 13.2014 13.2014 14.4100 14.4100 15.2333 15.2333 18.1649 18.1649 occupation numbers 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 ( 1040 PWs) bands (ev): 1.2600 1.2600 4.8854 4.8854 7.1539 7.1539 7.1814 7.1814 14.1001 14.1001 14.3913 14.3913 15.1608 15.1608 18.2645 18.2645 occupation numbers 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 ( 1042 PWs) bands (ev): 0.9138 0.9138 5.4921 5.4921 7.3039 7.3039 7.5550 7.5550 13.2014 13.2014 14.4100 14.4100 15.2333 15.2333 18.1649 18.1649 occupation numbers 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 ( 1042 PWs) bands (ev): 0.4471 0.4471 6.4869 6.4869 7.5496 7.5496 8.1409 8.1409 12.0014 12.0014 14.8124 14.8124 15.5738 15.5738 16.8207 16.8207 occupation numbers 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 ( 1039 PWs) bands (ev): 0.0788 0.0788 7.3208 7.3208 7.8528 7.8528 8.8488 8.8488 11.1693 11.1693 15.2651 15.2651 15.6836 15.6836 15.7808 15.7808 occupation numbers 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 ( 1033 PWs) bands (ev): -0.0585 -0.0585 7.5846 7.5846 7.8996 7.8996 9.6705 9.6705 10.5172 10.5172 15.2985 15.2985 15.5669 15.5669 15.7240 15.7240 occupation numbers 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 ( 1033 PWs) bands (ev): 0.4319 0.4319 6.1109 6.1109 7.5759 7.5759 8.3758 8.3758 11.5108 11.5108 14.9191 14.9191 15.4631 15.4631 17.0570 17.0570 occupation numbers 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 ( 1034 PWs) bands (ev): 0.4180 0.4180 6.0209 6.0209 7.6227 7.6227 7.9835 7.9835 12.1570 12.1570 14.4737 14.4737 15.0543 15.0543 16.5476 16.5476 occupation numbers 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 ( 1035 PWs) bands (ev): 0.4118 0.4118 6.0803 6.0803 7.4841 7.4841 7.8403 7.8403 12.8077 12.8077 14.2809 14.2809 14.6761 14.6761 16.0262 16.0262 occupation numbers 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 ( 1042 PWs) bands (ev): 0.4471 0.4471 6.4869 6.4869 7.5496 7.5496 8.1409 8.1409 12.0014 12.0014 14.8124 14.8124 15.5738 15.5738 16.8207 16.8207 occupation numbers 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 ( 1041 PWs) bands (ev): 0.4585 0.4585 6.9675 6.9675 7.4860 7.4860 7.7542 7.7542 13.0000 13.0000 13.9314 13.9314 15.7222 15.7222 16.9948 16.9949 occupation numbers 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 ( 1035 PWs) bands (ev): 0.8328 0.8328 5.7067 5.7067 7.3299 7.3299 7.7150 7.7150 12.8143 12.8143 14.6773 14.6773 15.2271 15.2271 18.4879 18.4879 occupation numbers 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 ( 1042 PWs) bands (ev): 0.9138 0.9138 5.4921 5.4921 7.3039 7.3039 7.5550 7.5550 13.2014 13.2014 14.4100 14.4100 15.2333 15.2333 18.1649 18.1649 occupation numbers 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 ( 1036 PWs) bands (ev): 0.8551 0.8551 5.5944 5.5944 7.4028 7.4028 7.4912 7.4912 13.7488 13.7488 14.1498 14.1498 14.7979 14.7979 17.2153 17.2153 occupation numbers 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 ( 1034 PWs) bands (ev): 0.6681 0.6681 5.9867 5.9867 7.5496 7.5496 7.6312 7.6312 12.9932 12.9932 14.4144 14.4144 15.2755 15.2755 16.5788 16.5788 occupation numbers 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 ( 1042 PWs) bands (ev): 0.4471 0.4471 6.4869 6.4869 7.5496 7.5496 8.1409 8.1409 12.0014 12.0014 14.8124 14.8124 15.5738 15.5738 16.8207 16.8207 occupation numbers 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 ( 1034 PWs) bands (ev): 0.3098 0.3098 6.8869 6.8869 7.5159 7.5159 8.6269 8.6269 11.4033 11.4033 15.1360 15.1360 15.5506 15.5506 17.1035 17.1035 occupation numbers 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 ( 1041 PWs) bands (ev): 0.3187 0.3187 7.1955 7.1955 7.4830 7.4830 8.2016 8.2016 11.9978 11.9978 14.7191 14.7191 15.6958 15.6958 16.9412 16.9412 occupation numbers 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 ( 1041 PWs) bands (ev): 0.4585 0.4585 6.9675 6.9675 7.4860 7.4860 7.7542 7.7542 13.0000 13.0000 13.9314 13.9314 15.7222 15.7222 16.9948 16.9948 occupation numbers 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 ( 1035 PWs) bands (ev): 0.6580 0.6580 6.2294 6.2294 7.4201 7.4201 7.7998 7.7998 13.1328 13.1328 13.9305 13.9305 15.4931 15.4931 17.6996 17.6996 occupation numbers 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 ( 1031 PWs) bands (ev): 0.6574 0.6574 6.1894 6.1894 7.4291 7.4291 7.8778 7.8778 12.7867 12.7867 14.4328 14.4328 15.3023 15.3023 17.3414 17.3414 occupation numbers 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 ( 1035 PWs) bands (ev): 0.6580 0.6580 6.2294 6.2294 7.4201 7.4201 7.7998 7.7998 13.1328 13.1328 13.9305 13.9305 15.4931 15.4931 17.6996 17.6996 occupation numbers 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 10.1706 ev ! total energy = -22.30933641 Ry Harris-Foulkes estimate = -22.30933642 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.31140533 Ry hartree contribution = 2.03535224 Ry xc contribution = -11.13593195 Ry ewald contribution = -20.52014384 Ry smearing contrib. (-TS) = -0.00001819 Ry convergence has been achieved in 12 iterations Writing output data file ZrC.save init_run : 0.54s CPU 0.59s WALL ( 1 calls) electrons : 12.60s CPU 13.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.49s CPU 0.51s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.07s CPU 11.86s WALL ( 12 calls) sum_band : 1.44s CPU 1.50s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.03s CPU 0.02s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 2125 calls) cegterg : 10.87s CPU 11.23s WALL ( 1020 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.07s WALL ( 1020 calls) addusdens : 0.01s CPU 0.01s WALL ( 12 calls) Called by *egterg: h_psi : 6.77s CPU 6.47s WALL ( 3292 calls) s_psi : 0.03s CPU 0.05s WALL ( 3292 calls) g_psi : 0.01s CPU 0.01s WALL ( 2187 calls) cdiaghg : 3.72s CPU 4.28s WALL ( 3207 calls) cegterg:over : 0.21s CPU 0.25s WALL ( 2187 calls) cegterg:upda : 0.16s CPU 0.17s WALL ( 2187 calls) cegterg:last : 0.09s CPU 0.10s WALL ( 1023 calls) cdiaghg:chol : 0.17s CPU 0.28s WALL ( 3207 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 3207 calls) cdiaghg:para : 0.22s CPU 0.33s WALL ( 6414 calls) Called by h_psi: h_psi:vloc : 6.50s CPU 6.15s WALL ( 3292 calls) h_psi:vnl : 0.28s CPU 0.31s WALL ( 3292 calls) add_vuspsi : 0.11s CPU 0.11s WALL ( 3292 calls) General routines calbec : 0.22s CPU 0.26s WALL ( 4312 calls) fft : 0.07s CPU 0.05s WALL ( 387 calls) ffts : 0.00s CPU 0.01s WALL ( 100 calls) fftw : 7.10s CPU 6.85s WALL ( 197308 calls) interpolate : 0.02s CPU 0.02s WALL ( 100 calls) Parallel routines fft_scatter : 3.96s CPU 3.71s WALL ( 197795 calls) PWSCF : 14.40s CPU 16.58s WALL This run was terminated on: 17:53: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=