Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:10:14 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 17 15 5 290 240 43 Max 18 16 6 293 253 48 Sum 637 571 187 10489 8873 1639 bravais-lattice index = 14 lattice parameter (alat) = 6.4241 a.u. unit-cell volume = 187.4656 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 6.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 222.0000 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)= 6.424098 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) H 1.00 1.00790 H( 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: 10489 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 8873 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 72, 14) NL pseudopotentials 0.01 Mb ( 36, 20) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 292) G-vector shells 0.00 Mb ( 120) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 72, 56) Each subspace H/S matrix 0.00 Mb ( 14, 14) Each matrix 0.01 Mb ( 20, 2, 14) Arrays for rho mixing 0.12 Mb ( 1024, 8) Initial potential from superposition of free atoms starting charge 5.99782, renormalised to 6.00000 Starting wfc are 22 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 1.9 secs total energy = -12.22218361 Ry Harris-Foulkes estimate = -12.28150828 Ry estimated scf accuracy < 0.10662491 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.8 secs total energy = -12.24024109 Ry Harris-Foulkes estimate = -12.24065855 Ry estimated scf accuracy < 0.00070726 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 4.5 total cpu time spent up to now is 4.5 secs total energy = -12.24089121 Ry Harris-Foulkes estimate = -12.24091975 Ry estimated scf accuracy < 0.00007372 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 3.1 total cpu time spent up to now is 5.7 secs total energy = -12.24089725 Ry Harris-Foulkes estimate = -12.24093737 Ry estimated scf accuracy < 0.00007507 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.8 total cpu time spent up to now is 6.5 secs total energy = -12.24090160 Ry Harris-Foulkes estimate = -12.24090467 Ry estimated scf accuracy < 0.00000466 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-08, avg # of iterations = 2.9 total cpu time spent up to now is 7.7 secs total energy = -12.24090344 Ry Harris-Foulkes estimate = -12.24090354 Ry estimated scf accuracy < 0.00000026 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 1.3 total cpu time spent up to now is 8.5 secs total energy = -12.24090343 Ry Harris-Foulkes estimate = -12.24090345 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 9.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -1.7586 -1.7586 7.5155 7.5155 7.7515 7.7515 7.7516 7.7516 7.8214 7.8214 10.3282 10.3282 10.3282 10.3282 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 k = 0.0000 0.0000 0.1361 ( 1125 PWs) bands (ev): -1.4724 -1.4724 5.6271 5.6271 7.9046 7.9046 7.9616 7.9616 10.0201 10.0201 10.2079 10.2079 10.2124 10.2124 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 k = 0.0000 0.0000 0.2722 ( 1116 PWs) bands (ev): -0.7127 -0.7127 4.1529 4.1529 8.1325 8.1325 8.2184 8.2184 10.1621 10.1621 10.2184 10.2184 12.3850 12.3850 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6476 0.6476 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 1131 PWs) bands (ev): 0.1578 0.1578 3.3885 3.3885 8.0451 8.0451 8.1363 8.1363 10.7820 10.7820 10.8523 10.8523 13.5756 13.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.5812 0.5812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5443 ( 1119 PWs) bands (ev): 0.5956 0.5956 3.3598 3.3598 7.8716 7.8716 7.9569 7.9569 11.5530 11.5530 11.6208 11.6208 13.6244 13.6244 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 k = 0.0000 0.1283-0.0454 ( 1125 PWs) bands (ev): -1.4724 -1.4724 5.6271 5.6271 7.9046 7.9046 7.9616 7.9616 10.0201 10.0201 10.2079 10.2079 10.2124 10.2124 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 k = 0.0000 0.1283 0.0907 ( 1127 PWs) bands (ev): -1.3728 -1.3728 5.3048 5.3048 8.0137 8.0137 8.0670 8.0670 9.7567 9.7567 10.4014 10.4014 10.5097 10.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2268 ( 1118 PWs) bands (ev): -0.7523 -0.7523 4.1439 4.1439 8.2354 8.2354 8.3567 8.3567 9.3768 9.3768 10.6375 10.6375 12.3483 12.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3629 ( 1105 PWs) bands (ev): 0.1397 0.1397 3.2847 3.2847 7.8858 7.8858 8.4113 8.4113 10.0275 10.0275 11.1202 11.1202 14.0745 14.0745 occupation numbers 1.0000 1.0000 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 ( 1125 PWs) bands (ev): 0.7529 0.7529 3.1139 3.1139 7.5057 7.5057 8.2433 8.2433 11.1743 11.1743 11.7080 11.7080 14.4623 14.4624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.5897 ( 1122 PWs) bands (ev): 0.8602 0.8602 3.2134 3.2134 7.4274 7.4274 8.1618 8.1618 11.5093 11.5093 11.9844 11.9844 14.3896 14.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1759 0.1759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.4536 ( 1127 PWs) bands (ev): 0.6020 0.6020 3.1236 3.1236 7.6396 7.6396 8.2961 8.2961 10.5385 10.5385 11.7688 11.7688 14.4020 14.4020 occupation numbers 1.0000 1.0000 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 ( 1114 PWs) bands (ev): -0.1757 -0.1757 3.5543 3.5543 7.9765 7.9765 8.4986 8.4986 9.6495 9.6495 10.9629 10.9629 13.6251 13.6251 occupation numbers 1.0000 1.0000 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 ( 1125 PWs) bands (ev): -1.0197 -1.0197 4.5870 4.5870 8.0807 8.0807 8.2122 8.2122 9.7301 9.7301 10.4333 10.4333 11.6360 11.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0907 ( 1116 PWs) bands (ev): -0.7127 -0.7127 4.1529 4.1529 8.1325 8.1325 8.2184 8.2184 10.1621 10.1621 10.2184 10.2184 12.3850 12.3850 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.6476 0.6476 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0454 ( 1118 PWs) bands (ev): -0.7523 -0.7523 4.1439 4.1439 8.2354 8.2354 8.3567 8.3567 9.3768 9.3768 10.6375 10.6375 12.3483 12.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1814 ( 1118 PWs) bands (ev): -0.2854 -0.2854 3.5017 3.5017 8.2631 8.2631 8.8095 8.8095 8.8694 8.8694 10.9131 10.9131 13.4431 13.4431 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3175 ( 1116 PWs) bands (ev): 0.5467 0.5467 2.8116 2.8116 7.3448 7.3448 9.1867 9.1867 9.7238 9.7238 11.3120 11.3120 15.0464 15.0464 occupation numbers 1.0000 1.0000 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 ( 1113 PWs) bands (ev): 1.2879 1.2879 2.5741 2.5741 6.6947 6.6947 9.1106 9.1106 11.0157 11.0157 11.8148 11.8148 15.1034 15.1034 occupation numbers 1.0000 1.0000 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 ( 1123 PWs) bands (ev): 1.4345 1.4345 2.8257 2.8257 6.5324 6.5324 8.9427 8.9427 11.5190 11.5190 12.2302 12.2302 14.0193 14.0193 occupation numbers 1.0000 1.0000 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 ( 1114 PWs) bands (ev): 1.3095 1.3095 2.7656 2.7656 6.8218 6.8218 8.9388 8.9388 10.4509 10.4509 12.5706 12.5706 14.7454 14.7454 occupation numbers 1.0000 1.0000 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 ( 1115 PWs) bands (ev): 0.6706 0.6706 2.9383 2.9383 7.3848 7.3848 9.1347 9.1347 9.3603 9.3603 11.9921 11.9921 15.1651 15.1651 occupation numbers 1.0000 1.0000 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 ( 1114 PWs) bands (ev): -0.1757 -0.1757 3.5543 3.5543 7.9765 7.9765 8.4986 8.4986 9.6495 9.6495 10.9629 10.9629 13.6251 13.6251 occupation numbers 1.0000 1.0000 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 ( 1131 PWs) bands (ev): 0.1578 0.1578 3.3885 3.3885 8.0451 8.0451 8.1363 8.1363 10.7820 10.7820 10.8523 10.8523 13.5756 13.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.5812 0.5812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1105 PWs) bands (ev): 0.1397 0.1397 3.2847 3.2847 7.8858 7.8858 8.4113 8.4113 10.0275 10.0275 11.1202 11.1202 14.0745 14.0745 occupation numbers 1.0000 1.0000 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 ( 1116 PWs) bands (ev): 0.5467 0.5467 2.8116 2.8116 7.3448 7.3448 9.1867 9.1867 9.7238 9.7238 11.3120 11.3120 15.0464 15.0464 occupation numbers 1.0000 1.0000 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 ( 1118 PWs) bands (ev): 1.2820 1.2820 2.2784 2.2784 6.5676 6.5676 10.0804 10.0804 10.1635 10.1635 11.4473 11.4473 16.2934 16.2934 occupation numbers 1.0000 1.0000 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 ( 1109 PWs) bands (ev): 1.9011 1.9011 2.1820 2.1820 5.8500 5.8500 10.3943 10.3943 11.1562 11.1562 11.8578 11.8578 15.5251 15.5251 occupation numbers 1.0000 1.0000 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 ( 1131 PWs) bands (ev): 1.8177 1.8177 2.7342 2.7342 5.6241 5.6241 10.1373 10.1373 11.6239 11.6239 12.4896 12.4896 13.6752 13.6752 occupation numbers 1.0000 1.0000 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 ( 1125 PWs) bands (ev): 1.7976 1.7976 2.6751 2.6751 6.0820 6.0820 9.6886 9.6886 10.8075 10.8075 12.5525 12.5525 14.3784 14.3784 occupation numbers 1.0000 1.0000 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 ( 1114 PWs) bands (ev): 1.3095 1.3095 2.7656 2.7656 6.8218 6.8218 8.9388 8.9388 10.4509 10.4509 12.5706 12.5706 14.7454 14.7454 occupation numbers 1.0000 1.0000 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 ( 1127 PWs) bands (ev): 0.6020 0.6020 3.1236 3.1236 7.6396 7.6396 8.2961 8.2961 10.5385 10.5385 11.7688 11.7688 14.4020 14.4020 occupation numbers 1.0000 1.0000 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 ( 1119 PWs) bands (ev): 0.5956 0.5956 3.3597 3.3597 7.8716 7.8716 7.9569 7.9569 11.5530 11.5530 11.6208 11.6208 13.6244 13.6244 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 k = 0.0000 0.5132-0.0454 ( 1125 PWs) bands (ev): 0.7529 0.7529 3.1139 3.1139 7.5057 7.5057 8.2433 8.2433 11.1743 11.1743 11.7080 11.7080 14.4623 14.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0907 ( 1113 PWs) bands (ev): 1.2879 1.2879 2.5741 2.5741 6.6947 6.6947 9.1106 9.1106 11.0157 11.0157 11.8148 11.8148 15.1034 15.1034 occupation numbers 1.0000 1.0000 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 ( 1109 PWs) bands (ev): 1.9011 1.9011 2.1820 2.1820 5.8500 5.8500 10.3943 10.3943 11.1562 11.1562 11.8578 11.8578 15.5251 15.5251 occupation numbers 1.0000 1.0000 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 ( 1114 PWs) bands (ev): 1.6613 1.6613 2.8900 2.8900 5.1074 5.1074 11.5806 11.5806 11.6512 11.6512 11.8436 11.8436 15.6496 15.6496 occupation numbers 1.0000 1.0000 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 ( 1126 PWs) bands (ev): 1.6610 1.6610 3.1660 3.1660 4.9319 4.9319 11.3442 11.3442 11.8331 11.8331 12.3177 12.3177 14.2423 14.2423 occupation numbers 1.0000 1.0000 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 ( 1131 PWs) bands (ev): 1.8177 1.8177 2.7342 2.7342 5.6241 5.6241 10.1373 10.1373 11.6239 11.6239 12.4896 12.4896 13.6752 13.6752 occupation numbers 1.0000 1.0000 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 ( 1123 PWs) bands (ev): 1.4345 1.4345 2.8257 2.8257 6.5324 6.5324 8.9427 8.9427 11.5190 11.5190 12.2302 12.2302 14.0193 14.0193 occupation numbers 1.0000 1.0000 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 ( 1122 PWs) bands (ev): 0.8602 0.8602 3.2134 3.2134 7.4274 7.4274 8.1618 8.1618 11.5093 11.5093 11.9844 11.9844 14.3896 14.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1759 0.1759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.1361 ( 1118 PWs) bands (ev): -0.7523 -0.7523 4.1439 4.1439 8.2354 8.2354 8.3567 8.3567 9.3768 9.3768 10.6375 10.6375 12.3483 12.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1125 PWs) bands (ev): -1.0197 -1.0197 4.5870 4.5870 8.0807 8.0807 8.2122 8.2122 9.7301 9.7301 10.4333 10.4333 11.6360 11.6360 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2722 ( 1112 PWs) bands (ev): -0.0283 -0.0283 3.3398 3.3398 7.8668 7.8668 8.9150 8.9150 9.2105 9.2105 11.1061 11.1061 14.0071 14.0071 occupation numbers 1.0000 1.0000 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 ( 1117 PWs) bands (ev): 0.8361 0.8361 2.8153 2.8153 7.2226 7.2226 8.8915 8.8915 10.0564 10.0564 11.9123 11.9123 15.1994 15.1994 occupation numbers 1.0000 1.0000 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 ( 1120 PWs) bands (ev): 1.2442 1.2442 2.8746 2.8746 6.8571 6.8571 8.6821 8.6821 11.1476 11.1476 12.3357 12.3357 14.3518 14.3518 occupation numbers 1.0000 1.0000 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 ( 1105 PWs) bands (ev): 0.1397 0.1397 3.2847 3.2847 7.8858 7.8858 8.4113 8.4113 10.0275 10.0275 11.1202 11.1202 14.0745 14.0745 occupation numbers 1.0000 1.0000 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 ( 1114 PWs) bands (ev): -0.1757 -0.1757 3.5543 3.5543 7.9765 7.9765 8.4986 8.4986 9.6495 9.6495 10.9629 10.9629 13.6251 13.6251 occupation numbers 1.0000 1.0000 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 ( 1112 PWs) bands (ev): -0.0283 -0.0283 3.3398 3.3398 7.8668 7.8668 8.9150 8.9150 9.2105 9.2105 11.1061 11.1061 14.0071 14.0071 occupation numbers 1.0000 1.0000 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 ( 1116 PWs) bands (ev): 0.5467 0.5467 2.8116 2.8116 7.3448 7.3448 9.1867 9.1867 9.7238 9.7238 11.3120 11.3120 15.0464 15.0464 occupation numbers 1.0000 1.0000 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 ( 1112 PWs) bands (ev): 1.3852 1.3852 2.3446 2.3446 6.5751 6.5751 9.8042 9.8042 10.1560 10.1561 11.9146 11.9146 16.0498 16.0499 occupation numbers 1.0000 1.0000 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 ( 1119 PWs) bands (ev): 1.8582 1.8582 2.4072 2.4072 6.1139 6.1139 9.5907 9.5907 11.1241 11.1241 12.4999 12.4999 14.4942 14.4942 occupation numbers 1.0000 1.0000 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 ( 1120 PWs) bands (ev): 1.8388 1.8388 2.6086 2.6086 6.1697 6.1697 9.3323 9.3323 11.1336 11.1336 12.8433 12.8433 14.0004 14.0004 occupation numbers 1.0000 1.0000 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 ( 1126 PWs) bands (ev): 1.6002 1.6002 2.5061 2.5061 6.5625 6.5625 9.3292 9.3292 10.3236 10.3236 12.6446 12.6446 15.4071 15.4078 occupation numbers 1.0000 1.0000 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 ( 1117 PWs) bands (ev): 0.8361 0.8361 2.8153 2.8153 7.2226 7.2226 8.8915 8.8915 10.0564 10.0564 11.9123 11.9123 15.1994 15.1994 occupation numbers 1.0000 1.0000 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 ( 1125 PWs) bands (ev): 0.7529 0.7529 3.1139 3.1139 7.5057 7.5057 8.2433 8.2433 11.1743 11.1743 11.7080 11.7080 14.4623 14.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0907 ( 1127 PWs) bands (ev): 0.6020 0.6020 3.1236 3.1236 7.6396 7.6396 8.2961 8.2961 10.5385 10.5385 11.7688 11.7688 14.4020 14.4020 occupation numbers 1.0000 1.0000 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 ( 1117 PWs) bands (ev): 0.8361 0.8361 2.8153 2.8153 7.2226 7.2226 8.8915 8.8915 10.0564 10.0564 11.9123 11.9123 15.1994 15.1994 occupation numbers 1.0000 1.0000 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 ( 1112 PWs) bands (ev): 1.3852 1.3852 2.3446 2.3446 6.5751 6.5751 9.8042 9.8042 10.1561 10.1561 11.9146 11.9146 16.0497 16.0498 occupation numbers 1.0000 1.0000 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 ( 1109 PWs) bands (ev): 1.9011 1.9011 2.1820 2.1820 5.8500 5.8500 10.3943 10.3943 11.1562 11.1562 11.8578 11.8578 15.5251 15.5251 occupation numbers 1.0000 1.0000 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 ( 1119 PWs) bands (ev): 1.8163 1.8163 2.7592 2.7592 5.3530 5.3530 10.6476 10.6476 11.6235 11.6235 12.3210 12.3210 15.0268 15.0268 occupation numbers 1.0000 1.0000 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 ( 1125 PWs) bands (ev): 1.9265 1.9265 2.7742 2.7742 5.5481 5.5481 9.9575 9.9575 11.6626 11.6626 13.1422 13.1422 13.5275 13.5275 occupation numbers 1.0000 1.0000 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 ( 1120 PWs) bands (ev): 1.8388 1.8388 2.6086 2.6086 6.1697 6.1697 9.3323 9.3323 11.1336 11.1336 12.8433 12.8433 14.0004 14.0004 occupation numbers 1.0000 1.0000 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 ( 1120 PWs) bands (ev): 1.2442 1.2442 2.8746 2.8746 6.8571 6.8571 8.6821 8.6821 11.1476 11.1476 12.3357 12.3357 14.3518 14.3518 occupation numbers 1.0000 1.0000 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 ( 1122 PWs) bands (ev): 0.8602 0.8602 3.2134 3.2134 7.4274 7.4274 8.1618 8.1618 11.5093 11.5093 11.9844 11.9844 14.3896 14.3896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1759 0.1759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5774 0.4082 ( 1120 PWs) bands (ev): 1.2442 1.2442 2.8746 2.8746 6.8571 6.8571 8.6821 8.6821 11.1476 11.1476 12.3357 12.3357 14.3518 14.3518 occupation numbers 1.0000 1.0000 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 ( 1119 PWs) bands (ev): 1.8582 1.8582 2.4072 2.4072 6.1139 6.1139 9.5907 9.5907 11.1241 11.1241 12.4999 12.4999 14.4942 14.4942 occupation numbers 1.0000 1.0000 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 ( 1119 PWs) bands (ev): 1.8163 1.8163 2.7592 2.7592 5.3530 5.3530 10.6476 10.6476 11.6235 11.6235 12.3210 12.3210 15.0268 15.0268 occupation numbers 1.0000 1.0000 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 ( 1126 PWs) bands (ev): 1.6610 1.6610 3.1660 3.1660 4.9319 4.9319 11.3442 11.3442 11.8331 11.8331 12.3177 12.3177 14.2423 14.2423 occupation numbers 1.0000 1.0000 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 ( 1113 PWs) bands (ev): 1.2879 1.2879 2.5741 2.5741 6.6947 6.6947 9.1106 9.1106 11.0157 11.0157 11.8148 11.8148 15.1034 15.1034 occupation numbers 1.0000 1.0000 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 ( 1117 PWs) bands (ev): 0.8361 0.8361 2.8153 2.8153 7.2226 7.2226 8.8915 8.8915 10.0564 10.0564 11.9123 11.9123 15.1994 15.1994 occupation numbers 1.0000 1.0000 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 ( 1115 PWs) bands (ev): 0.6706 0.6706 2.9383 2.9383 7.3848 7.3848 9.1347 9.1347 9.3603 9.3603 11.9921 11.9921 15.1651 15.1651 occupation numbers 1.0000 1.0000 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 ( 1119 PWs) bands (ev): 1.8582 1.8582 2.4072 2.4072 6.1139 6.1139 9.5907 9.5907 11.1241 11.1241 12.4999 12.4999 14.4942 14.4942 occupation numbers 1.0000 1.0000 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 ( 1122 PWs) bands (ev): 2.2265 2.2265 2.3789 2.3789 5.8783 5.8783 9.3928 9.3928 11.6265 11.6265 13.0729 13.0729 14.1952 14.1953 occupation numbers 1.0000 1.0000 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 ( 1123 PWs) bands (ev): 1.4345 1.4345 2.8257 2.8257 6.5324 6.5324 8.9427 8.9427 11.5190 11.5190 12.2302 12.2302 14.0193 14.0193 occupation numbers 1.0000 1.0000 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 ( 1120 PWs) bands (ev): 1.2442 1.2442 2.8746 2.8746 6.8571 6.8571 8.6821 8.6821 11.1476 11.1476 12.3357 12.3357 14.3518 14.3518 occupation numbers 1.0000 1.0000 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 ( 1114 PWs) bands (ev): 1.3095 1.3095 2.7656 2.7656 6.8218 6.8218 8.9388 8.9388 10.4509 10.4509 12.5706 12.5706 14.7454 14.7454 occupation numbers 1.0000 1.0000 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 ( 1126 PWs) bands (ev): 1.6002 1.6002 2.5061 2.5061 6.5625 6.5625 9.3292 9.3292 10.3236 10.3236 12.6446 12.6446 15.3745 15.3745 occupation numbers 1.0000 1.0000 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 ( 1119 PWs) bands (ev): 1.8582 1.8582 2.4072 2.4072 6.1139 6.1139 9.5907 9.5907 11.1241 11.1241 12.4999 12.4999 14.4942 14.4942 occupation numbers 1.0000 1.0000 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 ( 1131 PWs) bands (ev): 1.8177 1.8177 2.7342 2.7342 5.6241 5.6241 10.1373 10.1373 11.6239 11.6239 12.4896 12.4896 13.6752 13.6752 occupation numbers 1.0000 1.0000 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 ( 1125 PWs) bands (ev): 1.9265 1.9265 2.7742 2.7742 5.5481 5.5481 9.9575 9.9575 11.6626 11.6626 13.1422 13.1422 13.5275 13.5275 occupation numbers 1.0000 1.0000 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 ( 1122 PWs) bands (ev): 2.2265 2.2265 2.3789 2.3789 5.8783 5.8783 9.3928 9.3928 11.6265 11.6265 13.0729 13.0729 14.1952 14.1952 occupation numbers 1.0000 1.0000 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 ( 1120 PWs) bands (ev): 1.8388 1.8388 2.6086 2.6086 6.1697 6.1697 9.3323 9.3323 11.1336 11.1336 12.8433 12.8433 14.0004 14.0004 occupation numbers 1.0000 1.0000 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 ( 1125 PWs) bands (ev): 1.7976 1.7976 2.6751 2.6751 6.0820 6.0820 9.6886 9.6886 10.8075 10.8075 12.5525 12.5525 14.3784 14.3784 occupation numbers 1.0000 1.0000 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 ( 1120 PWs) bands (ev): 1.8388 1.8388 2.6086 2.6086 6.1697 6.1697 9.3323 9.3323 11.1336 11.1336 12.8433 12.8433 14.0004 14.0004 occupation numbers 1.0000 1.0000 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 8.1408 ev ! total energy = -12.24090344 Ry Harris-Foulkes estimate = -12.24090344 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 6.07528470 Ry hartree contribution = 0.39574090 Ry xc contribution = -7.97576527 Ry ewald contribution = -10.73609881 Ry smearing contrib. (-TS) = -0.00006496 Ry convergence has been achieved in 8 iterations Writing output data file ZrH2.save init_run : 0.42s CPU 0.48s WALL ( 1 calls) electrons : 8.27s CPU 8.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.43s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.50s CPU 7.87s WALL ( 8 calls) sum_band : 0.74s CPU 0.79s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.01s CPU 0.01s WALL ( 9 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 1445 calls) cegterg : 7.37s CPU 7.61s WALL ( 680 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 680 calls) addusdens : 0.00s CPU 0.00s WALL ( 8 calls) Called by *egterg: h_psi : 4.05s CPU 4.18s WALL ( 2510 calls) s_psi : 0.01s CPU 0.02s WALL ( 2510 calls) g_psi : 0.01s CPU 0.01s WALL ( 1745 calls) cdiaghg : 3.00s CPU 3.17s WALL ( 2425 calls) cegterg:over : 0.22s CPU 0.18s WALL ( 1745 calls) cegterg:upda : 0.10s CPU 0.13s WALL ( 1745 calls) cegterg:last : 0.07s CPU 0.06s WALL ( 684 calls) cdiaghg:chol : 0.13s CPU 0.20s WALL ( 2425 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 2425 calls) cdiaghg:para : 0.26s CPU 0.26s WALL ( 4850 calls) Called by h_psi: h_psi:vloc : 3.88s CPU 4.01s WALL ( 2510 calls) h_psi:vnl : 0.17s CPU 0.16s WALL ( 2510 calls) add_vuspsi : 0.06s CPU 0.05s WALL ( 2510 calls) General routines calbec : 0.14s CPU 0.14s WALL ( 3190 calls) fft : 0.00s CPU 0.01s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 4.36s CPU 4.50s WALL ( 124220 calls) interpolate : 0.00s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 2.15s CPU 2.42s WALL ( 124551 calls) PWSCF : 9.67s CPU 11.42s WALL This run was terminated on: 19:10:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=