Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:26: 1 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 7 2 1936 919 140 Max 13 8 3 1962 962 171 Sum 877 547 163 140507 67393 10919 bravais-lattice index = 14 lattice parameter (alat) = 6.2588 a.u. unit-cell volume = 1410.8745 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 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)= 6.258772 celldm(2)= 1.000000 celldm(3)= 6.644928 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 6.644928 ) 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 0.150491 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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. # 3 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) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3224638 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3224638 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3224638 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3224638 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3224638 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3224638 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3224638 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3224638 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3224638 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 3.3224638 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3224638 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.3224638 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0501636), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0501636), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0501636), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0501636), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0501636), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0501636), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0501636), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0501636), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0501636), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0501636), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 140507 G-vectors FFT dimensions: ( 40, 40, 240) Smooth grid: 67393 G-vectors FFT dimensions: ( 30, 30, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 208, 80) NL pseudopotentials 0.60 Mb ( 104, 380) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1960) G-vector shells 0.01 Mb ( 814) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 208, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.93 Mb ( 380, 2, 80) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 65.97743, renormalised to 66.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 41.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 13.7 secs total energy = -167.14380443 Ry Harris-Foulkes estimate = -170.54848237 Ry estimated scf accuracy < 4.72123886 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-03, avg # of iterations = 3.5 total cpu time spent up to now is 21.7 secs total energy = -167.28711279 Ry Harris-Foulkes estimate = -170.99202359 Ry estimated scf accuracy < 8.47494702 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-03, avg # of iterations = 5.2 total cpu time spent up to now is 30.4 secs total energy = -167.88469114 Ry Harris-Foulkes estimate = -170.18531472 Ry estimated scf accuracy < 12.89408013 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-03, avg # of iterations = 2.9 total cpu time spent up to now is 36.4 secs total energy = -169.23185682 Ry Harris-Foulkes estimate = -169.26206607 Ry estimated scf accuracy < 0.09095863 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.38E-04, avg # of iterations = 10.2 total cpu time spent up to now is 48.5 secs total energy = -169.29011290 Ry Harris-Foulkes estimate = -169.29887094 Ry estimated scf accuracy < 0.02062359 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.12E-05, avg # of iterations = 9.1 total cpu time spent up to now is 59.3 secs total energy = -169.29397053 Ry Harris-Foulkes estimate = -169.29887861 Ry estimated scf accuracy < 0.01664914 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 2.0 total cpu time spent up to now is 65.0 secs total energy = -169.29468762 Ry Harris-Foulkes estimate = -169.29559922 Ry estimated scf accuracy < 0.00300343 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.55E-06, avg # of iterations = 8.0 total cpu time spent up to now is 75.0 secs total energy = -169.29538208 Ry Harris-Foulkes estimate = -169.29542958 Ry estimated scf accuracy < 0.00021715 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-07, avg # of iterations = 3.5 total cpu time spent up to now is 81.7 secs total energy = -169.29539275 Ry Harris-Foulkes estimate = -169.29542479 Ry estimated scf accuracy < 0.00012469 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.4 total cpu time spent up to now is 87.2 secs total energy = -169.29540547 Ry Harris-Foulkes estimate = -169.29540772 Ry estimated scf accuracy < 0.00000783 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 4.7 total cpu time spent up to now is 96.2 secs total energy = -169.29540821 Ry Harris-Foulkes estimate = -169.29540922 Ry estimated scf accuracy < 0.00000230 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-09, avg # of iterations = 2.8 total cpu time spent up to now is 102.8 secs total energy = -169.29540873 Ry Harris-Foulkes estimate = -169.29540883 Ry estimated scf accuracy < 0.00000031 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 2.6 total cpu time spent up to now is 108.9 secs total energy = -169.29540879 Ry Harris-Foulkes estimate = -169.29540879 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 4.7 total cpu time spent up to now is 118.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8355 PWs) bands (ev): -4.0640 -4.0640 -4.0405 -4.0405 -2.8172 -2.8172 -2.6283 -2.6283 -1.8862 -1.8862 -1.5159 -1.5159 -0.3931 -0.3931 -0.0761 -0.0761 3.1354 3.1354 3.7136 3.7136 4.6786 4.6786 5.7959 5.7959 6.7340 6.7340 7.1256 7.1256 7.1412 7.1412 7.1420 7.1420 7.1585 7.1585 8.0576 8.0576 8.0628 8.0628 8.3036 8.3036 8.3088 8.3088 8.3191 8.3191 8.3534 8.3534 8.3597 8.3597 8.6156 8.6156 8.6762 8.6762 8.6779 8.6779 9.6790 9.6790 9.6969 9.6969 9.7823 9.7823 9.8007 9.8007 10.0058 10.0058 10.8545 10.8545 11.0434 11.0434 11.0476 11.0476 11.0563 11.0563 11.0734 11.0734 11.3183 11.3183 12.7351 12.7351 12.7370 12.7404 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0502 ( 8362 PWs) bands (ev): -4.0584 -4.0584 -4.0466 -4.0466 -2.7777 -2.7777 -2.6853 -2.6853 -1.7922 -1.7922 -1.6111 -1.6111 -0.3050 -0.3050 -0.1485 -0.1485 3.2471 3.2471 3.5196 3.5196 4.9514 4.9514 5.4586 5.4586 7.1095 7.1095 7.1294 7.1294 7.1372 7.1372 7.1460 7.1460 7.1542 7.1542 7.7528 7.7528 8.0931 8.0931 8.0978 8.0978 8.1907 8.1907 8.1950 8.1950 8.4924 8.4924 8.4928 8.4928 8.6226 8.6226 8.6238 8.6238 9.1440 9.1440 9.7073 9.7073 9.7107 9.7107 9.7248 9.7248 9.7632 9.7632 9.7765 9.7765 11.0031 11.0031 11.0445 11.0445 11.0466 11.0466 11.0550 11.0550 11.0885 11.0885 11.2427 11.2427 12.7352 12.7352 12.7362 12.7382 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 8356 PWs) bands (ev): -3.8448 -3.8448 -3.8257 -3.8257 -2.5827 -2.5827 -2.4259 -2.4259 -1.6621 -1.6621 -1.3523 -1.3523 -0.2904 -0.2904 -0.0429 -0.0429 3.3761 3.3761 3.7578 3.7578 4.9615 4.9615 5.9222 5.9222 6.2059 6.2059 6.9112 6.9112 6.9228 6.9228 7.1743 7.1743 7.2134 7.2134 7.2558 7.2558 7.4702 7.4702 7.5598 7.5598 7.7996 7.7996 8.0164 8.0164 8.0498 8.0498 8.0895 8.0895 8.2128 8.2128 8.5569 8.5569 8.6222 8.6222 8.6307 8.6307 8.9184 8.9184 9.0969 9.0969 9.2756 9.2756 9.5423 9.5423 10.5363 10.5363 10.6578 10.6578 11.4963 11.4963 11.5777 11.5777 11.5888 11.5888 11.8757 11.8757 12.5903 12.5903 12.6148 12.6148 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0502 ( 8350 PWs) bands (ev): -3.8402 -3.8402 -3.8307 -3.8307 -2.5490 -2.5490 -2.4719 -2.4719 -1.5841 -1.5841 -1.4318 -1.4318 -0.2216 -0.2216 -0.0991 -0.0991 3.4560 3.4560 3.6417 3.6417 5.1498 5.1498 5.5588 5.5588 6.5374 6.5374 6.8144 6.8144 6.9799 6.9799 7.1548 7.1548 7.2229 7.2229 7.2438 7.2438 7.3700 7.3700 7.5224 7.5224 7.8462 7.8462 7.9673 7.9673 8.0499 8.0499 8.2080 8.2080 8.3566 8.3566 8.4366 8.4366 8.5115 8.5115 8.5346 8.5346 9.1421 9.1421 9.1613 9.1613 9.2403 9.2403 9.4259 9.4259 10.5685 10.5685 10.6280 10.6280 11.5644 11.5644 11.5811 11.5811 11.6041 11.6041 11.7739 11.7739 12.5964 12.5964 12.6087 12.6087 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8402 PWs) bands (ev): -3.2190 -3.2190 -3.2104 -3.2104 -1.9382 -1.9382 -1.8627 -1.8627 -1.0872 -1.0872 -0.9375 -0.9375 -0.0730 -0.0730 0.0281 0.0281 3.8789 3.8789 3.9980 3.9980 4.9230 4.9230 5.0341 5.0341 5.5480 5.5480 5.6615 5.6615 6.0795 6.0795 6.1274 6.1274 6.4670 6.4670 6.7373 6.7373 6.8330 6.8330 6.9355 6.9355 7.0962 7.0962 7.2796 7.2796 7.2879 7.2879 7.7939 7.7939 7.8108 7.8108 7.8412 7.8412 8.0871 8.0871 8.3682 8.3682 8.5839 8.5839 8.6322 8.6322 8.8670 8.8670 8.9000 8.9000 9.5842 9.5842 9.7872 9.7872 12.1801 12.1801 12.2754 12.2754 12.3383 12.3383 12.3904 12.3904 12.4605 12.4605 12.4886 12.4886 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887 0.0502 ( 8392 PWs) bands (ev): -3.2169 -3.2169 -3.2126 -3.2126 -1.9208 -1.9208 -1.8832 -1.8832 -1.0499 -1.0499 -0.9755 -0.9755 -0.0456 -0.0456 0.0047 0.0047 3.9066 3.9066 3.9658 3.9658 4.9514 4.9514 5.0064 5.0064 5.5834 5.5834 5.6432 5.6432 6.0578 6.0578 6.0981 6.0981 6.5517 6.5517 6.7162 6.7162 6.8210 6.8210 6.9112 6.9112 7.1174 7.1174 7.1803 7.1803 7.4251 7.4251 7.6000 7.6000 7.9005 7.9005 8.0192 8.0192 8.0241 8.0241 8.2379 8.2379 8.6621 8.6621 8.7256 8.7256 8.8044 8.8044 8.8443 8.8443 9.6442 9.6442 9.7438 9.7438 12.2110 12.2110 12.2616 12.2616 12.3421 12.3421 12.3656 12.3656 12.4669 12.4669 12.4810 12.4810 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 8430 PWs) bands (ev): -2.3237 -2.3237 -2.3211 -2.3211 -1.1398 -1.1398 -1.1015 -1.1015 -0.6224 -0.6224 -0.5426 -0.5426 0.1722 0.1722 0.2298 0.2298 3.4907 3.4907 3.5449 3.5449 3.6508 3.6508 3.7983 3.7983 4.5771 4.5771 4.9455 4.9455 4.9562 4.9562 5.4087 5.4087 6.2650 6.2650 6.5026 6.5026 6.6905 6.6905 6.8838 6.8838 6.9457 6.9457 6.9593 6.9593 7.0463 7.0463 7.4442 7.4442 7.4844 7.4844 7.5139 7.5139 7.5591 7.5591 8.1454 8.1454 8.3802 8.3802 8.5461 8.5461 8.6672 8.6672 8.8454 8.8454 8.9137 8.9137 9.0906 9.0906 11.7626 11.7626 11.7861 11.7861 12.4931 12.4931 12.9837 12.9837 13.2364 13.2364 13.5660 13.5660 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4330 0.0502 ( 8425 PWs) bands (ev): -2.3231 -2.3231 -2.3217 -2.3217 -1.1309 -1.1309 -1.1119 -1.1119 -0.6024 -0.6024 -0.5626 -0.5626 0.1874 0.1874 0.2161 0.2161 3.5011 3.5011 3.5266 3.5266 3.6888 3.6888 3.7603 3.7603 4.6371 4.6371 4.7780 4.7780 5.1394 5.1394 5.3207 5.3207 6.3380 6.3380 6.4555 6.4555 6.7156 6.7156 6.7896 6.7896 6.9690 6.9690 7.0143 7.0143 7.0920 7.0920 7.2968 7.2968 7.4594 7.4594 7.4791 7.4791 7.7905 7.7905 8.0258 8.0258 8.4091 8.4091 8.4865 8.4865 8.7471 8.7471 8.8626 8.8626 8.9295 8.9295 9.0434 9.0434 11.7679 11.7679 11.7797 11.7797 12.5637 12.5637 12.7663 12.7663 13.4851 13.4851 13.5762 13.5763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8444 PWs) bands (ev): -1.7155 -1.7155 -1.7086 -1.7086 -0.7924 -0.7924 -0.6738 -0.6738 -0.6413 -0.6413 -0.5216 -0.5216 0.4327 0.4327 0.4428 0.4428 2.9344 2.9344 2.9655 2.9655 3.0077 3.0077 3.1800 3.1800 3.8150 3.8150 4.3043 4.3043 5.5818 5.5818 5.7906 5.7906 5.8613 5.8613 6.4018 6.4018 6.5181 6.5181 6.7379 6.7379 6.7796 6.7796 6.9547 6.9547 6.9954 6.9954 7.0757 7.0757 7.3979 7.3979 7.4396 7.4396 7.5733 7.5733 8.0552 8.0552 8.3542 8.3542 8.4781 8.4781 8.6213 8.6213 8.7294 8.7294 8.7962 8.7962 8.9838 8.9838 11.5460 11.5460 11.6037 11.6037 12.3650 12.3650 12.9811 12.9812 13.3631 13.3631 13.9833 13.9834 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0502 ( 8432 PWs) bands (ev): -1.7138 -1.7138 -1.7104 -1.7104 -0.7745 -0.7745 -0.7263 -0.7263 -0.5885 -0.5885 -0.5398 -0.5398 0.4353 0.4353 0.4403 0.4403 2.9593 2.9593 2.9687 2.9687 3.0202 3.0202 3.1082 3.1082 3.9424 3.9424 4.1788 4.1788 5.6677 5.6677 5.7599 5.7599 5.9503 5.9503 6.2166 6.2166 6.5451 6.5451 6.6251 6.6251 6.9321 6.9321 6.9467 6.9467 6.9738 6.9738 7.1628 7.1628 7.2705 7.2705 7.4917 7.4917 7.6897 7.6897 7.9359 7.9359 8.3674 8.3674 8.4187 8.4187 8.6904 8.6904 8.7666 8.7666 8.8107 8.8107 8.9326 8.9326 11.5576 11.5576 11.5858 11.5858 12.4714 12.4714 12.7406 12.7406 13.6127 13.6127 13.8854 13.8854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 8401 PWs) bands (ev): -3.4215 -3.4215 -3.4097 -3.4097 -2.1418 -2.1418 -2.0410 -2.0410 -1.2583 -1.2583 -1.0593 -1.0593 -0.1318 -0.1318 0.0050 0.0050 3.7768 3.7768 3.8887 3.8887 5.2414 5.2414 5.5993 5.5993 5.8525 5.8525 6.1387 6.1387 6.2215 6.2215 6.3749 6.3749 6.6191 6.6191 6.8606 6.8606 6.9644 6.9644 7.0067 7.0067 7.2471 7.2471 7.4538 7.4538 7.5007 7.5007 7.7617 7.7617 7.8218 7.8218 7.9577 7.9577 7.9790 7.9790 8.1931 8.1931 8.4061 8.4061 8.5628 8.5628 8.8585 8.8585 8.8825 8.8825 10.7504 10.7504 10.9363 10.9363 10.9582 10.9582 11.0841 11.0841 12.5105 12.5105 12.7159 12.7159 12.9882 12.9882 13.0455 13.0455 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0502 ( 8404 PWs) bands (ev): -3.4186 -3.4186 -3.4127 -3.4127 -2.1192 -2.1192 -2.0691 -2.0691 -1.2087 -1.2087 -1.1100 -1.1100 -0.0942 -0.0942 -0.0262 -0.0262 3.8032 3.8032 3.8592 3.8592 5.3057 5.3057 5.4651 5.4651 6.0066 6.0066 6.1577 6.1577 6.1886 6.1886 6.2455 6.2455 6.7181 6.7181 6.8717 6.8717 6.9162 6.9162 6.9924 6.9924 7.2964 7.2964 7.4109 7.4109 7.5212 7.5212 7.6387 7.6387 7.9259 7.9259 7.9687 7.9687 8.0554 8.0554 8.1570 8.1570 8.4031 8.4031 8.4794 8.4794 8.8827 8.8827 8.8995 8.8995 10.8036 10.8036 10.9125 10.9125 10.9654 10.9654 11.0347 11.0347 12.5805 12.5805 12.6849 12.6849 12.9923 12.9924 13.0235 13.0237 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 8435 PWs) bands (ev): -2.6479 -2.6479 -2.6456 -2.6456 -1.3882 -1.3882 -1.3687 -1.3687 -0.6781 -0.6781 -0.6388 -0.6388 0.0764 0.0764 0.1042 0.1042 4.0501 4.0501 4.0788 4.0788 4.2541 4.2541 4.2784 4.2784 5.1097 5.1097 5.2028 5.2028 5.3153 5.3153 5.4365 5.4365 6.1954 6.1954 6.4930 6.4930 6.6063 6.6063 6.6313 6.6313 6.8203 6.8203 6.8419 6.8419 7.0032 7.0032 7.2106 7.2106 7.2638 7.2638 7.6226 7.6226 7.6733 7.6733 7.7627 7.7627 7.8606 7.8606 8.2329 8.2329 8.4272 8.4272 8.5375 8.5375 10.2198 10.2198 10.3446 10.3446 11.7806 11.7806 11.8153 11.8153 12.4863 12.4863 12.6578 12.6578 13.2137 13.2137 13.2997 13.2998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9606 0.9606 0.0025 0.0025 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 = 0.1250 0.3608 0.0502 ( 8435 PWs) bands (ev): -2.6475 -2.6475 -2.6461 -2.6461 -1.3835 -1.3835 -1.3736 -1.3736 -0.6684 -0.6684 -0.6486 -0.6486 0.0835 0.0835 0.0974 0.0974 4.0548 4.0548 4.0705 4.0705 4.2629 4.2629 4.2750 4.2750 5.1222 5.1222 5.1667 5.1667 5.3550 5.3550 5.4132 5.4132 6.2601 6.2601 6.4054 6.4054 6.6000 6.6000 6.6129 6.6129 6.8571 6.8571 6.8956 6.8956 7.0064 7.0064 7.1259 7.1259 7.3525 7.3525 7.4928 7.4928 7.7333 7.7333 7.7572 7.7572 7.9569 7.9569 8.1284 8.1284 8.4786 8.4786 8.5255 8.5255 10.2489 10.2489 10.3117 10.3117 11.7876 11.7876 11.8101 11.8101 12.5335 12.5335 12.6204 12.6204 13.1960 13.1960 13.2242 13.2243 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7409 0.7409 0.0275 0.0275 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 = 0.1250 0.5052-0.0000 ( 8443 PWs) bands (ev): -1.7918 -1.7918 -1.7867 -1.7867 -0.7632 -0.7632 -0.6809 -0.6809 -0.5468 -0.5468 -0.4499 -0.4499 0.3444 0.3444 0.3696 0.3696 3.2462 3.2462 3.2885 3.2885 3.3030 3.3030 3.4252 3.4252 4.1773 4.1773 4.4608 4.4608 5.3859 5.3859 5.7212 5.7212 5.9132 5.9132 5.9586 5.9586 6.2296 6.2296 6.3762 6.3762 6.5558 6.5558 6.6236 6.6236 6.9793 6.9793 7.0852 7.0852 7.1600 7.1600 7.3363 7.3363 7.4965 7.4965 7.5085 7.5085 7.5702 7.5702 8.1373 8.1373 8.2169 8.2169 8.4683 8.4683 9.9115 9.9115 10.0556 10.0556 12.2676 12.2676 12.3183 12.3183 12.4243 12.4243 12.8497 12.8497 13.0260 13.0260 13.5887 13.5887 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1250 0.5052 0.0502 ( 8447 PWs) bands (ev): -1.7908 -1.7908 -1.7877 -1.7877 -0.7479 -0.7479 -0.7089 -0.7089 -0.5153 -0.5153 -0.4691 -0.4691 0.3509 0.3509 0.3635 0.3635 3.2519 3.2519 3.2684 3.2684 3.3400 3.3400 3.3956 3.3956 4.2437 4.2437 4.3829 4.3829 5.4723 5.4723 5.6340 5.6340 5.9337 5.9337 5.9542 5.9542 6.2623 6.2623 6.3387 6.3387 6.5745 6.5745 6.6069 6.6069 6.9797 6.9797 7.0223 7.0223 7.2368 7.2368 7.3335 7.3335 7.4492 7.4492 7.5068 7.5068 7.7042 7.7042 7.9412 7.9412 8.3483 8.3483 8.4398 8.4398 9.9486 9.9486 10.0207 10.0207 12.2884 12.2884 12.3173 12.3173 12.4717 12.4717 12.6516 12.6516 13.2370 13.2370 13.4772 13.4772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8453 PWs) bands (ev): -1.8577 -1.8577 -1.8550 -1.8550 -0.7310 -0.7310 -0.7204 -0.7204 -0.4036 -0.4036 -0.3934 -0.3934 0.2657 0.2657 0.2673 0.2673 3.7411 3.7411 3.7468 3.7468 3.8865 3.8865 3.8889 3.8889 4.3104 4.3104 4.3216 4.3216 5.3432 5.3432 5.3868 5.3868 5.4857 5.4857 5.7254 5.7254 5.8506 5.8506 5.8968 5.8968 6.1755 6.1755 6.7179 6.7179 6.7917 6.7917 7.0030 7.0030 7.0956 7.0956 7.1495 7.1495 7.3454 7.3454 7.3980 7.3980 7.5700 7.5700 7.5940 7.5940 8.0863 8.0863 8.3285 8.3285 11.1733 11.1733 11.3915 11.3915 11.4196 11.4196 11.6069 11.6069 12.9445 12.9445 13.0983 13.0983 13.1343 13.1343 13.3123 13.3124 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0502 ( 8445 PWs) bands (ev): -1.8576 -1.8576 -1.8551 -1.8551 -0.7298 -0.7298 -0.7216 -0.7216 -0.4028 -0.4028 -0.3941 -0.3941 0.2661 0.2661 0.2669 0.2669 3.7417 3.7417 3.7453 3.7453 3.8871 3.8871 3.8896 3.8896 4.3123 4.3123 4.3187 4.3187 5.3469 5.3469 5.3672 5.3672 5.5487 5.5487 5.6658 5.6658 5.8465 5.8465 5.8664 5.8664 6.3043 6.3043 6.5312 6.5312 6.9097 6.9097 6.9813 6.9813 7.1235 7.1235 7.1562 7.1562 7.3578 7.3578 7.3904 7.3904 7.5472 7.5472 7.5569 7.5569 8.1636 8.1636 8.2809 8.2809 11.1827 11.1827 11.2829 11.2829 11.5176 11.5176 11.6251 11.6251 12.9044 12.9044 13.0139 13.0140 13.2383 13.2384 13.3731 13.3732 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 8451 PWs) bands (ev): -1.3455 -1.3455 -1.3416 -1.3416 -0.4521 -0.4521 -0.4220 -0.4220 -0.4130 -0.4130 -0.3770 -0.3770 0.3832 0.3832 0.3892 0.3892 3.4800 3.4800 3.4975 3.4975 3.5995 3.5995 3.6220 3.6220 4.3123 4.3123 4.3485 4.3485 4.6313 4.6313 4.6524 4.6524 5.1654 5.1654 5.3773 5.3773 5.9591 5.9591 6.3259 6.3259 6.3509 6.3509 6.3694 6.3694 6.5429 6.5429 6.7491 6.7491 6.9860 6.9860 7.0183 7.0183 7.0674 7.0674 7.1708 7.1708 7.4178 7.4178 7.6670 7.6670 8.1408 8.1408 8.2738 8.2738 11.1160 11.1160 11.3137 11.3137 12.4510 12.4510 12.7418 12.7418 12.7728 12.7728 12.9111 12.9112 13.1280 13.1280 13.2779 13.2784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0502 ( 8452 PWs) bands (ev): -1.3455 -1.3455 -1.3416 -1.3416 -0.4485 -0.4485 -0.4347 -0.4347 -0.3989 -0.3989 -0.3820 -0.3820 0.3847 0.3847 0.3877 0.3877 3.4806 3.4806 3.4955 3.4955 3.6061 3.6061 3.6172 3.6172 4.3197 4.3197 4.3390 4.3390 4.6325 4.6325 4.6500 4.6500 5.2120 5.2120 5.3154 5.3154 6.0442 6.0442 6.2221 6.2221 6.3377 6.3377 6.3585 6.3585 6.6312 6.6312 6.7187 6.7187 6.9978 6.9978 7.0174 7.0174 7.0836 7.0836 7.1344 7.1344 7.4813 7.4813 7.6023 7.6023 8.1810 8.1810 8.2463 8.2463 11.1664 11.1664 11.2661 11.2661 12.4417 12.4417 12.5440 12.5441 12.9835 12.9835 13.0431 13.0432 13.1111 13.1111 13.2245 13.2245 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2632 ev ! total energy = -169.29540879 Ry Harris-Foulkes estimate = -169.29540880 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 49.48154407 Ry hartree contribution = 19.45890409 Ry xc contribution = -79.74493990 Ry ewald contribution = -158.49071955 Ry smearing contrib. (-TS) = -0.00019750 Ry convergence has been achieved in 14 iterations Writing output data file Zr2Al3C4.save init_run : 4.54s CPU 4.69s WALL ( 1 calls) electrons : 110.64s CPU 111.86s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.13s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 96.62s CPU 97.64s WALL ( 14 calls) sum_band : 12.64s CPU 12.78s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 1.26s CPU 1.27s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.25s WALL ( 580 calls) cegterg : 94.27s CPU 95.08s WALL ( 280 calls) Called by sum_band: sum_band:bec : 2.18s CPU 2.18s WALL ( 280 calls) addusdens : 0.43s CPU 0.45s WALL ( 14 calls) Called by *egterg: h_psi : 57.11s CPU 57.76s WALL ( 1575 calls) s_psi : 3.97s CPU 3.90s WALL ( 1575 calls) g_psi : 0.06s CPU 0.05s WALL ( 1275 calls) cdiaghg : 27.98s CPU 28.13s WALL ( 1555 calls) cegterg:over : 3.31s CPU 3.39s WALL ( 1275 calls) cegterg:upda : 2.18s CPU 2.27s WALL ( 1275 calls) cegterg:last : 0.84s CPU 0.82s WALL ( 298 calls) cdiaghg:chol : 1.17s CPU 1.19s WALL ( 1555 calls) cdiaghg:inve : 0.81s CPU 0.82s WALL ( 1555 calls) cdiaghg:para : 1.70s CPU 1.73s WALL ( 3110 calls) Called by h_psi: h_psi:vloc : 46.46s CPU 46.99s WALL ( 1575 calls) h_psi:vnl : 10.61s CPU 10.71s WALL ( 1575 calls) add_vuspsi : 5.17s CPU 5.11s WALL ( 1575 calls) General routines calbec : 7.28s CPU 7.41s WALL ( 1855 calls) fft : 0.20s CPU 0.21s WALL ( 449 calls) ffts : 0.04s CPU 0.03s WALL ( 116 calls) fftw : 52.16s CPU 52.86s WALL ( 319508 calls) interpolate : 0.08s CPU 0.09s WALL ( 116 calls) Parallel routines fft_scatter : 37.21s CPU 37.92s WALL ( 320073 calls) PWSCF : 1m59.84s CPU 2m 3.84s WALL This run was terminated on: 4:28: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=