Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 22 7 742 386 65 Max 35 23 8 745 397 67 Sum 1237 805 253 26745 14127 2355 bravais-lattice index = 14 lattice parameter (alat) = 8.0313 a.u. unit-cell volume = 345.1857 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 8.031335 celldm(2)= 1.000000 celldm(3)= 0.769412 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.769412 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.299694 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Zn 12.00 65.40900 Zn( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1624618), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.3249235), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.4873853), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.6498471), wk = 0.0025510 k( 6) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0153061 k( 7) = ( 0.0000000 0.1649572 0.1624618), wk = 0.0306122 k( 8) = ( 0.0000000 0.1649572 0.3249235), wk = 0.0306122 k( 9) = ( 0.0000000 0.1649572 0.4873853), wk = 0.0306122 k( 10) = ( 0.0000000 0.1649572 -0.6498471), wk = 0.0153061 k( 11) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0153061 k( 12) = ( 0.0000000 0.3299144 0.1624618), wk = 0.0306122 k( 13) = ( 0.0000000 0.3299144 0.3249235), wk = 0.0306122 k( 14) = ( 0.0000000 0.3299144 0.4873853), wk = 0.0306122 k( 15) = ( 0.0000000 0.3299144 -0.6498471), wk = 0.0153061 k( 16) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0153061 k( 17) = ( 0.0000000 0.4948717 0.1624618), wk = 0.0306122 k( 18) = ( 0.0000000 0.4948717 0.3249235), wk = 0.0306122 k( 19) = ( 0.0000000 0.4948717 0.4873853), wk = 0.0306122 k( 20) = ( 0.0000000 0.4948717 -0.6498471), wk = 0.0153061 k( 21) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0153061 k( 22) = ( 0.1428571 0.2474358 0.1624618), wk = 0.0306122 k( 23) = ( 0.1428571 0.2474358 0.3249235), wk = 0.0306122 k( 24) = ( 0.1428571 0.2474358 0.4873853), wk = 0.0306122 k( 25) = ( 0.1428571 0.2474358 -0.6498471), wk = 0.0153061 k( 26) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0306122 k( 27) = ( 0.1428571 0.4123930 0.1624618), wk = 0.0612245 k( 28) = ( 0.1428571 0.4123930 0.3249235), wk = 0.0612245 k( 29) = ( 0.1428571 0.4123930 0.4873853), wk = 0.0612245 k( 30) = ( 0.1428571 0.4123930 -0.6498471), wk = 0.0306122 k( 31) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0153061 k( 32) = ( 0.1428571 0.5773503 0.1624618), wk = 0.0306122 k( 33) = ( 0.1428571 0.5773503 0.3249235), wk = 0.0306122 k( 34) = ( 0.1428571 0.5773503 0.4873853), wk = 0.0306122 k( 35) = ( 0.1428571 0.5773503 -0.6498471), wk = 0.0153061 k( 36) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0153061 k( 37) = ( 0.2857143 0.4948717 0.1624618), wk = 0.0306122 k( 38) = ( 0.2857143 0.4948717 0.3249235), wk = 0.0306122 k( 39) = ( 0.2857143 0.4948717 0.4873853), wk = 0.0306122 k( 40) = ( 0.2857143 0.4948717 -0.6498471), wk = 0.0153061 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0051020 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0051020 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0051020 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0025510 k( 6) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0153061 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0306122 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0306122 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0153061 k( 11) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0153061 k( 12) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0306122 k( 13) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 14) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0306122 k( 15) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0153061 k( 16) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0153061 k( 17) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0306122 k( 18) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 19) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0306122 k( 20) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0153061 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0153061 k( 22) = ( 0.1428571 0.1428571 0.1250000), wk = 0.0306122 k( 23) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0306122 k( 24) = ( 0.1428571 0.1428571 0.3750000), wk = 0.0306122 k( 25) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0153061 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0306122 k( 27) = ( 0.1428571 0.2857143 0.1250000), wk = 0.0612245 k( 28) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 29) = ( 0.1428571 0.2857143 0.3750000), wk = 0.0612245 k( 30) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0306122 k( 31) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0153061 k( 32) = ( 0.1428571 0.4285714 0.1250000), wk = 0.0306122 k( 33) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0306122 k( 34) = ( 0.1428571 0.4285714 0.3750000), wk = 0.0306122 k( 35) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0153061 k( 36) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0153061 k( 37) = ( 0.2857143 0.2857143 0.1250000), wk = 0.0306122 k( 38) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0306122 k( 39) = ( 0.2857143 0.2857143 0.3750000), wk = 0.0306122 k( 40) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0153061 Dense grid: 26745 G-vectors FFT dimensions: ( 45, 45, 36) Smooth grid: 14127 G-vectors FFT dimensions: ( 36, 36, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 108, 34) NL pseudopotentials 0.08 Mb ( 54, 102) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 744) G-vector shells 0.00 Mb ( 316) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 108, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 25.99642, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 2.1 total cpu time spent up to now is 6.3 secs total energy = -214.32647096 Ry Harris-Foulkes estimate = -214.37792901 Ry estimated scf accuracy < 0.06337633 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 3.8 total cpu time spent up to now is 8.4 secs total energy = -214.33329895 Ry Harris-Foulkes estimate = -214.38765251 Ry estimated scf accuracy < 0.11201509 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 2.3 total cpu time spent up to now is 10.1 secs total energy = -214.35837936 Ry Harris-Foulkes estimate = -214.35912002 Ry estimated scf accuracy < 0.00156113 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 6.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 12.2 secs total energy = -214.35879712 Ry Harris-Foulkes estimate = -214.35881450 Ry estimated scf accuracy < 0.00006333 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.4 total cpu time spent up to now is 13.8 secs total energy = -214.35880804 Ry Harris-Foulkes estimate = -214.35880805 Ry estimated scf accuracy < 0.00000074 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 3.4 total cpu time spent up to now is 15.8 secs total energy = -214.35880843 Ry Harris-Foulkes estimate = -214.35880844 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.1 total cpu time spent up to now is 17.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1783 PWs) bands (ev): -4.7125 -4.7125 4.4021 4.4021 5.6917 5.6917 6.2176 6.2176 7.7593 7.7593 8.1522 8.1522 8.1732 8.1732 8.7340 8.7340 8.7688 8.7688 10.1643 10.1643 11.0943 11.0943 11.2572 11.2572 12.8378 12.8378 17.2714 17.2714 17.5316 17.5316 24.4064 24.4064 24.4939 24.4939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1625 ( 1777 PWs) bands (ev): -4.5778 -4.5778 4.5559 4.5559 5.8150 5.8150 6.3455 6.3455 7.7081 7.7081 8.0280 8.0280 8.0907 8.0907 8.6831 8.6831 8.7161 8.7161 8.9984 8.9984 11.1813 11.1813 11.5463 11.5463 13.6603 13.6603 16.2691 16.2691 18.8138 18.8138 22.2713 22.2713 22.3548 22.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3249 ( 1765 PWs) bands (ev): -4.2177 -4.2177 4.9792 4.9792 6.1509 6.1509 6.4918 6.4918 6.7018 6.7018 7.7320 7.7320 7.9213 7.9213 8.3654 8.3654 8.5253 8.5253 8.5544 8.5544 11.8884 11.8884 12.3076 12.3076 14.3631 14.3631 14.5671 14.5671 20.1766 20.1766 20.2380 20.2380 20.4649 20.4649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4874 ( 1747 PWs) bands (ev): -3.7902 -3.7902 4.9503 4.9503 5.5151 5.5151 6.5768 6.5768 7.2014 7.2014 7.6053 7.6053 7.7786 7.7786 8.2423 8.2423 8.3050 8.3050 8.4288 8.4288 12.7356 12.7356 12.8175 12.8175 13.2984 13.2984 15.5786 15.5786 18.5186 18.5186 18.7155 18.7155 18.8156 18.8158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6498 ( 1778 PWs) bands (ev): -3.5848 -3.5848 4.3487 4.3487 5.7930 5.7930 6.8078 6.8078 7.5572 7.5572 7.6454 7.6454 7.6663 7.6663 7.9517 7.9517 8.1448 8.1448 8.4742 8.4742 12.0755 12.0755 13.3510 13.3510 13.8938 13.8938 16.4770 16.4770 17.6537 17.6537 17.7585 17.7585 17.8705 17.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 1767 PWs) bands (ev): -4.5070 -4.5070 2.8320 2.8320 5.7485 5.7485 7.2988 7.2988 7.7471 7.7471 8.0632 8.0632 8.1660 8.1660 8.4447 8.4447 8.5436 8.5436 10.5364 10.5364 10.9703 10.9703 12.0220 12.0220 14.1498 14.1498 16.7018 16.7018 17.9452 17.9452 23.2208 23.2209 23.7749 23.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1625 ( 1767 PWs) bands (ev): -4.3730 -4.3730 2.9729 2.9729 5.8576 5.8576 7.3730 7.3730 7.7213 7.7213 7.9083 7.9083 8.1238 8.1238 8.4958 8.4958 8.6118 8.6118 9.2723 9.2723 11.1645 11.1645 12.2026 12.2026 14.9774 14.9774 15.6733 15.6733 19.1010 19.1010 21.1698 21.1698 21.4261 21.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3249 ( 1769 PWs) bands (ev): -4.0151 -4.0151 3.3546 3.3546 6.1387 6.1387 6.6552 6.6552 7.5228 7.5228 7.7765 7.7765 8.0497 8.0497 8.3703 8.3703 8.5125 8.5125 8.7557 8.7557 11.6425 11.6425 12.7883 12.7883 13.8075 13.8075 15.9264 15.9264 18.6927 18.6927 19.1122 19.1122 21.1705 21.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0337 0.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4874 ( 1764 PWs) bands (ev): -3.5906 -3.5906 3.8204 3.8204 5.1611 5.1611 6.4611 6.4611 7.5278 7.5278 7.7936 7.7936 8.0414 8.0414 8.3368 8.3368 8.4412 8.4412 8.9744 8.9744 12.0752 12.0752 12.5964 12.5964 13.6433 13.6433 16.2901 16.2901 17.2901 17.2901 17.3882 17.3882 19.6867 19.6867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.6498 ( 1770 PWs) bands (ev): -3.3869 -3.3869 4.0513 4.0513 4.5692 4.5692 6.5994 6.5994 7.5241 7.5241 7.7956 7.7956 8.1246 8.1246 8.1689 8.1689 8.4671 8.4671 9.1309 9.1309 11.5878 11.5878 13.0376 13.0376 14.1889 14.1889 15.5044 15.5044 16.5913 16.5913 17.8265 17.8265 18.8467 18.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 1765 PWs) bands (ev): -3.9122 -3.9122 0.8577 0.8577 5.3709 5.3709 7.4068 7.4068 7.8479 7.8479 8.0253 8.0253 8.2113 8.2113 8.2759 8.2759 8.4225 8.4225 11.3671 11.3671 12.1585 12.1585 13.9569 13.9569 15.4654 15.4654 15.9328 15.9328 19.4085 19.4085 20.9271 20.9271 22.1337 22.1337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1625 ( 1763 PWs) bands (ev): -3.7805 -3.7805 0.9933 0.9933 5.4563 5.4563 7.4733 7.4733 7.7702 7.7702 7.9815 7.9815 8.2033 8.2033 8.3583 8.3583 8.5301 8.5301 10.0126 10.0126 12.2904 12.2904 14.0559 14.0559 14.4869 14.4869 16.9942 16.9942 19.8642 19.8642 20.2228 20.2228 20.4525 20.4525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3249 ( 1766 PWs) bands (ev): -3.4292 -3.4292 1.3576 1.3576 5.6637 5.6637 7.0729 7.0729 7.6190 7.6190 7.9714 7.9714 8.1404 8.1404 8.4261 8.4261 8.6248 8.6248 8.9475 8.9475 11.8711 11.8711 13.3256 13.3256 14.4969 14.4969 16.9063 16.9063 18.2007 18.2007 18.9496 18.9496 22.3285 22.3285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4874 ( 1760 PWs) bands (ev): -3.0141 -3.0141 1.7950 1.7950 5.7277 5.7277 5.9230 5.9230 7.6267 7.6267 7.9193 7.9193 8.1009 8.1009 8.3728 8.3728 8.5611 8.5611 9.5482 9.5482 10.7990 10.7990 13.4743 13.4743 15.0199 15.0199 15.2093 15.2093 16.5659 16.5659 19.4986 19.4986 21.3249 21.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6498 ( 1754 PWs) bands (ev): -2.8157 -2.8157 2.0079 2.0079 5.1976 5.1976 5.9704 5.9704 7.6524 7.6524 7.7852 7.7852 8.1203 8.1203 8.3769 8.3769 8.5885 8.5885 9.9011 9.9011 10.4056 10.4056 13.8216 13.8216 14.2043 14.2043 15.6144 15.6144 15.6342 15.6342 19.9885 19.9885 20.5810 20.5810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1764 PWs) bands (ev): -3.0899 -3.0899 -0.6985 -0.6985 5.0927 5.0927 7.0313 7.0313 7.7953 7.7953 7.9916 7.9916 8.1584 8.1584 8.2265 8.2265 8.6311 8.6311 12.2712 12.2712 14.0115 14.0115 14.8216 14.8216 16.3424 16.3424 16.7138 16.7138 18.2849 18.2849 19.7501 19.7501 21.3089 21.3089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1625 ( 1761 PWs) bands (ev): -2.9625 -2.9625 -0.5615 -0.5615 5.1677 5.1677 7.1838 7.1838 7.7701 7.7701 8.0028 8.0028 8.1663 8.1663 8.2615 8.2615 8.6141 8.6141 10.9317 10.9317 12.7453 12.7453 15.0880 15.0880 16.4225 16.4225 17.2425 17.2425 19.1939 19.1939 19.5213 19.5213 20.1911 20.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3249 ( 1754 PWs) bands (ev): -2.6240 -2.6240 -0.1937 -0.1937 5.3473 5.3473 7.4547 7.4547 7.5918 7.5918 8.0253 8.0253 8.1851 8.1851 8.3713 8.3713 8.5926 8.5926 9.1369 9.1369 10.9264 10.9264 15.2289 15.2289 16.5316 16.5316 16.5958 16.5958 17.6400 17.6400 19.2604 19.2604 21.4941 21.4941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.4874 ( 1747 PWs) bands (ev): -2.2270 -2.2270 0.2471 0.2471 5.5187 5.5187 6.6398 6.6398 7.4841 7.4841 8.0397 8.0397 8.1688 8.1688 8.4192 8.4192 8.6076 8.6076 8.9349 8.9349 9.8352 9.8352 14.3029 14.3029 15.6598 15.6598 16.3648 16.3648 17.2783 17.2783 19.4518 19.4518 22.1147 22.1147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6498 ( 1758 PWs) bands (ev): -2.0387 -2.0387 0.4613 0.4613 5.5809 5.5809 6.1413 6.1413 7.2681 7.2681 8.0001 8.0001 8.1636 8.1636 8.3640 8.3640 8.7171 8.7171 9.3322 9.3322 9.5067 9.5067 13.6050 13.6050 15.1298 15.1298 16.4912 16.4912 17.3863 17.3863 19.5955 19.5955 22.5821 22.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1771 PWs) bands (ev): -4.1045 -4.1045 1.3980 1.3980 5.1643 5.1643 7.7156 7.7156 7.8869 7.8869 8.1211 8.1211 8.2303 8.2303 8.2989 8.2989 8.7401 8.7401 10.8280 10.8280 11.1827 11.1827 13.7739 13.7739 15.4325 15.4325 15.8775 15.8775 18.9095 18.9095 21.7175 21.7175 22.1048 22.1048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5593 0.5593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1625 ( 1766 PWs) bands (ev): -3.9720 -3.9720 1.5332 1.5332 5.2721 5.2721 7.7134 7.7134 7.8175 7.8175 8.0413 8.0413 8.1688 8.1688 8.3351 8.3351 9.0108 9.0108 9.7333 9.7333 11.1370 11.1370 13.7709 13.7709 14.9116 14.9116 16.4854 16.4854 19.5272 19.5272 19.8127 19.8127 21.6221 21.6221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3249 ( 1760 PWs) bands (ev): -3.6183 -3.6183 1.8963 1.8963 5.5411 5.5411 7.0140 7.0140 7.6734 7.6734 7.9540 7.9540 8.1149 8.1149 8.3427 8.3427 8.5702 8.5702 9.5809 9.5809 11.4584 11.4584 12.6835 12.6835 14.5759 14.5759 16.6545 16.6545 18.0052 18.0052 19.6871 19.6871 21.2122 21.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.4874 ( 1771 PWs) bands (ev): -3.1999 -3.1999 2.3317 2.3317 5.5194 5.5194 5.9366 5.9366 7.6048 7.6048 7.8702 7.8702 8.0950 8.0950 8.3401 8.3401 8.5206 8.5206 10.1263 10.1263 11.3300 11.3300 12.1140 12.1140 14.8480 14.8480 15.1423 15.1423 17.9087 17.9087 18.5148 18.5148 19.8251 19.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6498 ( 1762 PWs) bands (ev): -2.9996 -2.9996 2.5432 2.5432 4.9913 4.9913 6.0143 6.0143 7.6329 7.6329 7.7365 7.7365 8.1165 8.1165 8.3525 8.3525 8.5236 8.5236 10.3506 10.3506 10.9017 10.9017 12.7143 12.7143 13.8188 13.8188 15.5078 15.5078 17.0807 17.0807 18.6976 18.6976 19.4256 19.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 1761 PWs) bands (ev): -3.3535 -3.3535 -0.1951 -0.1951 4.4640 4.4640 7.6781 7.6781 7.8150 7.8150 8.0924 8.0924 8.1785 8.1785 8.2346 8.2346 9.3264 9.3264 11.9361 11.9361 12.2772 12.2772 14.6420 14.6420 16.2261 16.2261 16.5712 16.5712 18.7097 18.7097 20.5029 20.5029 20.9449 20.9449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1625 ( 1765 PWs) bands (ev): -3.2239 -3.2239 -0.0628 -0.0628 4.5865 4.5865 7.6854 7.6854 7.7754 7.7754 8.0583 8.0583 8.1698 8.1698 8.2811 8.2811 9.4573 9.4573 10.6196 10.6196 12.3450 12.3450 13.4886 13.4886 16.5170 16.5170 17.0676 17.0676 18.8993 18.8993 20.0151 20.0151 20.9180 20.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3249 ( 1763 PWs) bands (ev): -2.8787 -2.8787 0.2911 0.2911 4.9021 4.9021 7.4387 7.4387 7.6504 7.6504 8.0415 8.0415 8.1599 8.1599 8.2939 8.2939 8.8551 8.8551 9.9705 9.9705 11.3753 11.3753 12.8573 12.8573 15.6166 15.6166 16.9437 16.9437 18.9444 18.9444 19.5300 19.5300 21.3902 21.3902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.4874 ( 1751 PWs) bands (ev): -2.4724 -2.4724 0.7116 0.7116 5.2474 5.2474 6.3639 6.3639 7.5602 7.5602 7.9636 7.9636 8.1237 8.1237 8.3234 8.3234 8.5035 8.5035 9.9837 9.9837 10.6815 10.6815 12.9498 12.9498 14.2062 14.2062 17.2031 17.2031 17.9574 17.9574 19.4447 19.4447 20.8506 20.8506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.6498 ( 1752 PWs) bands (ev): -2.2788 -2.2788 0.9140 0.9140 5.3945 5.3945 5.8320 5.8320 7.4832 7.4832 7.8648 7.8648 8.1254 8.1254 8.3525 8.3525 8.5040 8.5040 9.6536 9.6536 10.9946 10.9946 12.6515 12.6515 13.9500 13.9500 16.9699 16.9699 17.7508 17.7508 19.6303 19.6303 20.3175 20.3175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 1768 PWs) bands (ev): -2.7048 -2.7048 -1.1503 -1.1503 4.2021 4.2021 7.6454 7.6454 7.7973 7.7973 8.0585 8.0585 8.1647 8.1647 8.2087 8.2087 9.3604 9.3604 12.6199 12.6199 13.7495 13.7495 14.7780 14.7780 15.0932 15.0932 17.7590 17.7590 18.7750 18.7750 18.9270 18.9270 20.4987 20.4987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1625 ( 1759 PWs) bands (ev): -2.5789 -2.5789 -1.0159 -1.0159 4.3307 4.3307 7.6425 7.6425 7.7715 7.7715 8.0673 8.0673 8.1640 8.1640 8.2543 8.2543 9.4482 9.4482 11.3115 11.3115 12.4585 12.4585 14.8311 14.8311 15.2067 15.2067 18.5723 18.5723 18.7554 18.7554 19.5019 19.5019 19.7833 19.7833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3249 ( 1749 PWs) bands (ev): -2.2451 -2.2451 -0.6562 -0.6562 4.6647 4.6647 7.5820 7.5820 7.6415 7.6415 8.0925 8.0925 8.1604 8.1604 8.2973 8.2973 9.3502 9.3502 9.6832 9.6832 10.7393 10.7393 14.3611 14.3611 15.2593 15.2593 17.5251 17.5251 18.7551 18.7551 19.0768 19.0768 22.2039 22.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.4874 ( 1741 PWs) bands (ev): -1.8545 -1.8545 -0.2282 -0.2282 5.0374 5.0374 6.9942 6.9942 7.3785 7.3785 8.0483 8.0483 8.1179 8.1179 8.3159 8.3159 8.4738 8.4738 9.2869 9.2869 10.5672 10.5672 13.0148 13.0148 15.6656 15.6656 17.4279 17.4279 17.5032 17.5032 19.3670 19.3670 22.5537 22.5537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.6498 ( 1748 PWs) bands (ev): -1.6696 -1.6696 -0.0219 -0.0219 5.2042 5.2042 6.5571 6.5571 7.0918 7.0918 8.0165 8.0165 8.1203 8.1203 8.3429 8.3429 8.3663 8.3663 9.1177 9.1177 10.8609 10.8609 12.3140 12.3140 15.8702 15.8702 16.8277 16.8277 17.6206 17.6206 19.5316 19.5316 22.2811 22.2811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6853 0.6853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 1755 PWs) bands (ev): -2.5083 -2.5083 -1.3060 -1.3060 3.6338 3.6338 7.7827 7.7827 7.8091 7.8091 8.1263 8.1263 8.1700 8.1700 8.1939 8.1939 11.2838 11.2838 12.2682 12.2682 12.7943 12.7943 13.8419 13.8419 14.8616 14.8616 18.0780 18.0780 18.5687 18.5687 19.8174 19.8174 19.9252 19.9252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1625 ( 1761 PWs) bands (ev): -2.3810 -2.3810 -1.1777 -1.1777 3.7831 3.7831 7.7561 7.7561 7.7731 7.7731 8.0952 8.0952 8.1702 8.1702 8.2532 8.2532 11.2106 11.2106 11.6300 11.6300 12.2993 12.2993 12.6914 12.6914 14.7976 14.7976 18.1424 18.1424 19.1968 19.1968 19.6876 19.6876 20.5930 20.5930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3249 ( 1759 PWs) bands (ev): -2.0426 -2.0426 -0.8361 -0.8361 4.1846 4.1846 7.5932 7.5932 7.6568 7.6568 8.0987 8.0987 8.1768 8.1768 8.2995 8.2995 9.4798 9.4798 10.4708 10.4708 12.0258 12.0258 12.5148 12.5148 14.2645 14.2645 16.9102 16.9102 19.6710 19.6710 20.8950 20.8950 21.4494 21.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.4874 ( 1747 PWs) bands (ev): -1.6455 -1.6455 -0.4340 -0.4340 4.6668 4.6668 7.0250 7.0250 7.4201 7.4201 8.0210 8.0210 8.1428 8.1428 8.3282 8.3282 8.5544 8.5544 9.2529 9.2529 11.9734 11.9734 12.5856 12.5856 13.9024 13.9024 16.8693 16.8693 19.5348 19.5348 20.2466 20.2466 20.7349 20.7349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.6498 ( 1744 PWs) bands (ev): -1.4570 -1.4570 -0.2426 -0.2426 4.9010 4.9010 6.5997 6.5997 7.2195 7.2195 7.9399 7.9399 8.1188 8.1188 8.3571 8.3571 8.4114 8.4114 8.9556 8.9556 11.5523 11.5523 12.8374 12.8374 13.9733 13.9733 16.9908 16.9908 19.0163 19.0163 20.1222 20.1222 20.4669 20.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.8808 ev ! total energy = -214.35880844 Ry Harris-Foulkes estimate = -214.35880844 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.60642019 Ry hartree contribution = 55.46029385 Ry xc contribution = -79.76758961 Ry ewald contribution = -138.44504024 Ry smearing contrib. (-TS) = -0.00005225 Ry convergence has been achieved in 7 iterations Writing output data file ZnI2.save init_run : 0.73s CPU 0.78s WALL ( 1 calls) electrons : 14.15s CPU 14.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.43s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.50s CPU 11.86s WALL ( 8 calls) sum_band : 2.32s CPU 2.36s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.35s CPU 0.35s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 680 calls) cegterg : 11.02s CPU 11.26s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.96s WALL ( 320 calls) addusdens : 0.17s CPU 0.16s WALL ( 8 calls) Called by *egterg: h_psi : 6.27s CPU 6.47s WALL ( 1309 calls) s_psi : 0.40s CPU 0.42s WALL ( 1309 calls) g_psi : 0.01s CPU 0.01s WALL ( 949 calls) cdiaghg : 3.93s CPU 3.93s WALL ( 1229 calls) cegterg:over : 0.29s CPU 0.27s WALL ( 949 calls) cegterg:upda : 0.16s CPU 0.18s WALL ( 949 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 320 calls) cdiaghg:chol : 0.22s CPU 0.21s WALL ( 1229 calls) cdiaghg:inve : 0.09s CPU 0.09s WALL ( 1229 calls) cdiaghg:para : 0.28s CPU 0.25s WALL ( 2458 calls) Called by h_psi: h_psi:vloc : 5.26s CPU 5.47s WALL ( 1309 calls) h_psi:vnl : 1.00s CPU 0.99s WALL ( 1309 calls) add_vuspsi : 0.52s CPU 0.54s WALL ( 1309 calls) General routines calbec : 0.62s CPU 0.59s WALL ( 1629 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 5.90s CPU 6.14s WALL ( 142200 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 3.00s CPU 3.15s WALL ( 142506 calls) PWSCF : 17.38s CPU 20.92s WALL This run was terminated on: 11:18:14 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=