Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:57 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 28 18 5 2730 1340 213 Max 29 19 7 2755 1365 220 Sum 1039 649 199 98943 48651 7771 bravais-lattice index = 14 lattice parameter (alat) = 6.8782 a.u. unit-cell volume = 1019.2327 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 6.878225 celldm(2)= 1.000000 celldm(3)= 3.616710 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 3.616710 ) 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 0.276494 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) Se 6.00 78.96000 Se( 1.00) N 5.00 14.00670 N( 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 ) ( 1.8083549 ) 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 0.0921648), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0921648), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0921648), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0921648), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0921648), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0921648), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0921648), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0921648), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0921648), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0921648), 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: 98943 G-vectors FFT dimensions: ( 40, 40, 144) Smooth grid: 48651 G-vectors FFT dimensions: ( 32, 32, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 358, 58) NL pseudopotentials 0.40 Mb ( 179, 148) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2749) G-vector shells 0.01 Mb ( 1389) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 358, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.26 Mb ( 148, 2, 58) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 47.99117, renormalised to 48.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 22.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.8 secs total energy = -161.28792249 Ry Harris-Foulkes estimate = -164.51126034 Ry estimated scf accuracy < 4.13716463 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-03, avg # of iterations = 4.7 total cpu time spent up to now is 8.7 secs total energy = -160.27806530 Ry Harris-Foulkes estimate = -166.62421326 Ry estimated scf accuracy < 17.60310464 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-03, avg # of iterations = 4.1 total cpu time spent up to now is 12.2 secs total energy = -163.47212939 Ry Harris-Foulkes estimate = -163.58547831 Ry estimated scf accuracy < 0.35879456 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 2.1 total cpu time spent up to now is 14.4 secs total energy = -163.50893850 Ry Harris-Foulkes estimate = -163.52991168 Ry estimated scf accuracy < 0.08694998 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.4 secs total energy = -163.50012338 Ry Harris-Foulkes estimate = -163.51466781 Ry estimated scf accuracy < 0.03224659 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-05, avg # of iterations = 5.2 total cpu time spent up to now is 20.2 secs total energy = -163.51353032 Ry Harris-Foulkes estimate = -163.51521705 Ry estimated scf accuracy < 0.00933051 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 1.9 total cpu time spent up to now is 22.1 secs total energy = -163.51240896 Ry Harris-Foulkes estimate = -163.51394345 Ry estimated scf accuracy < 0.00429251 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-06, avg # of iterations = 5.7 total cpu time spent up to now is 25.4 secs total energy = -163.51340650 Ry Harris-Foulkes estimate = -163.51345428 Ry estimated scf accuracy < 0.00014301 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.98E-07, avg # of iterations = 9.9 total cpu time spent up to now is 30.3 secs total energy = -163.51344328 Ry Harris-Foulkes estimate = -163.51345123 Ry estimated scf accuracy < 0.00003042 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-08, avg # of iterations = 3.2 total cpu time spent up to now is 32.8 secs total energy = -163.51344093 Ry Harris-Foulkes estimate = -163.51344888 Ry estimated scf accuracy < 0.00002115 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 3.1 total cpu time spent up to now is 35.3 secs total energy = -163.51344549 Ry Harris-Foulkes estimate = -163.51344613 Ry estimated scf accuracy < 0.00000139 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 3.1 total cpu time spent up to now is 38.0 secs total energy = -163.51344582 Ry Harris-Foulkes estimate = -163.51344585 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 3.8 total cpu time spent up to now is 40.7 secs total energy = -163.51344583 Ry Harris-Foulkes estimate = -163.51344585 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-11, avg # of iterations = 3.5 total cpu time spent up to now is 43.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6109 PWs) bands (ev): -5.8050 -5.8050 -5.4534 -5.4534 -4.9931 -4.9931 -4.5003 -4.5003 -3.7535 -3.7535 -3.7011 -3.7011 4.1700 4.1700 4.3296 4.3296 4.3495 4.3495 4.4896 4.4896 4.5046 4.5046 4.7751 4.7751 4.7804 4.7804 4.9493 4.9493 4.9605 4.9605 5.0948 5.0948 5.1142 5.1142 6.6352 6.6352 7.8274 7.8274 8.3978 8.3978 8.6603 8.6603 8.7274 8.7274 9.0054 9.0054 9.2965 9.2965 10.7468 10.7468 10.7825 10.7825 11.0824 11.0824 11.1149 11.1149 11.2173 11.2174 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 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 0.0922 ( 6122 PWs) bands (ev): -5.7439 -5.7439 -5.5830 -5.5830 -4.8318 -4.8318 -4.6010 -4.6010 -3.7362 -3.7362 -3.7108 -3.7108 4.2185 4.2185 4.3635 4.3635 4.3818 4.3818 4.3955 4.3955 4.4461 4.4461 4.4576 4.4576 4.9937 4.9937 5.0045 5.0045 5.0647 5.0647 5.0816 5.0816 5.3803 5.3803 6.1283 6.1283 8.3000 8.3000 8.4629 8.4629 8.6586 8.6586 8.7390 8.7390 8.9106 8.9106 9.0061 9.0061 10.8221 10.8221 10.8561 10.8561 10.9896 10.9896 11.0207 11.0207 11.2729 11.2730 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 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 ( 6081 PWs) bands (ev): -5.6520 -5.6520 -5.3402 -5.3402 -4.8551 -4.8551 -4.4399 -4.4399 -3.7266 -3.7266 -3.7107 -3.7107 3.8432 3.8432 4.1307 4.1307 4.3720 4.3720 4.4706 4.4706 4.6091 4.6091 4.7237 4.7237 4.8446 4.8446 4.9494 4.9494 5.2034 5.2034 5.3748 5.3748 5.6099 5.6099 6.9182 6.9182 7.0248 7.0248 7.7191 7.7191 8.1440 8.1440 8.4451 8.4451 8.6471 8.6471 8.8881 8.8881 10.9349 10.9350 11.0998 11.0998 11.1657 11.1657 11.1894 11.1894 11.5412 11.5414 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 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 0.0922 ( 6110 PWs) bands (ev): -5.5959 -5.5959 -5.4508 -5.4508 -4.7202 -4.7202 -4.5237 -4.5237 -3.7211 -3.7211 -3.7133 -3.7133 3.8953 3.8953 4.0258 4.0258 4.4906 4.4906 4.5127 4.5127 4.5687 4.5687 4.7225 4.7225 4.7692 4.7692 4.8616 4.8616 5.2513 5.2513 5.3357 5.3357 5.8847 5.8847 6.4193 6.4193 7.4044 7.4044 7.6869 7.6869 8.2406 8.2406 8.4193 8.4193 8.5860 8.5860 8.7782 8.7782 11.0125 11.0125 11.1282 11.1282 11.1501 11.1501 11.1863 11.1863 11.5853 11.5854 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 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 ( 6077 PWs) bands (ev): -5.2627 -5.2627 -5.0604 -5.0604 -4.5282 -4.5282 -4.3228 -4.3228 -3.7139 -3.7139 -3.6472 -3.6472 3.4820 3.4820 4.0674 4.0674 4.1637 4.1637 4.6967 4.6967 4.7711 4.7711 4.8055 4.8055 4.9120 4.9120 5.1744 5.1744 5.5390 5.5390 5.8759 5.8759 6.0920 6.0920 6.3224 6.3224 6.3774 6.3774 7.0315 7.0315 7.5124 7.5124 7.9998 7.9998 8.1832 8.1832 8.3139 8.3139 10.7673 10.7673 11.3629 11.3629 11.4430 11.4430 11.7223 11.7224 11.8488 11.8491 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 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 0.0922 ( 6075 PWs) bands (ev): -5.2221 -5.2221 -5.1242 -5.1242 -4.4624 -4.4624 -4.3628 -4.3628 -3.6987 -3.6987 -3.6654 -3.6654 3.5754 3.5754 3.8164 3.8164 4.3757 4.3757 4.5761 4.5761 4.8280 4.8280 4.8757 4.8757 4.8989 4.8989 5.0868 5.0868 5.6427 5.6427 5.9227 5.9227 5.9690 5.9690 6.0324 6.0324 6.7599 6.7599 7.0666 7.0666 7.6395 7.6395 7.8832 7.8832 8.0667 8.0667 8.2192 8.2192 10.9403 10.9403 11.3272 11.3272 11.4766 11.4766 11.5770 11.5770 12.0537 12.0538 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 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 ( 6066 PWs) bands (ev): -4.8398 -4.8398 -4.7590 -4.7590 -4.2992 -4.2992 -4.2653 -4.2653 -3.5963 -3.5963 -3.5242 -3.5242 3.4435 3.4435 3.5278 3.5278 4.2924 4.2924 4.5727 4.5727 4.7964 4.7964 4.8908 4.8908 5.1409 5.1409 5.2280 5.2280 5.4810 5.4810 5.9353 5.9353 6.0537 6.0537 6.7061 6.7061 6.9821 6.9821 7.0407 7.0407 7.1678 7.1678 7.6175 7.6175 7.9146 7.9146 7.9882 7.9882 10.9128 10.9128 11.5391 11.5391 11.6317 11.6317 11.7560 11.7561 11.8692 11.8692 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 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 0.0922 ( 6087 PWs) bands (ev): -4.8211 -4.8211 -4.7810 -4.7810 -4.2894 -4.2894 -4.2726 -4.2726 -3.5779 -3.5779 -3.5418 -3.5418 3.4730 3.4730 3.5171 3.5171 4.3106 4.3106 4.4447 4.4447 4.8821 4.8821 4.9341 4.9341 5.1618 5.1618 5.2053 5.2053 5.4498 5.4498 5.5976 5.5976 6.5856 6.5856 6.7418 6.7418 6.8496 6.8496 7.0975 7.0975 7.3109 7.3109 7.5227 7.5227 7.7154 7.7154 7.8851 7.8851 11.0405 11.0405 11.3666 11.3666 11.6521 11.6521 11.7591 11.7591 12.0376 12.0377 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 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 ( 6058 PWs) bands (ev): -4.6445 -4.6445 -4.6131 -4.6131 -4.2848 -4.2848 -4.2755 -4.2755 -3.4599 -3.4599 -3.4564 -3.4564 3.0271 3.0271 3.6541 3.6541 4.1778 4.1778 4.4881 4.4881 4.8898 4.8898 5.1153 5.1153 5.2660 5.2660 5.3573 5.3573 5.4190 5.4190 5.5343 5.5343 6.2805 6.2805 6.9805 6.9805 7.1488 7.1488 7.3995 7.3995 7.4488 7.4488 7.4909 7.4909 7.6252 7.6252 7.8627 7.8627 11.1186 11.1186 11.1735 11.1735 11.6652 11.6652 11.6868 11.6869 11.7342 11.7344 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 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 0.0922 ( 6078 PWs) bands (ev): -4.6368 -4.6368 -4.6211 -4.6211 -4.2824 -4.2824 -4.2778 -4.2778 -3.4589 -3.4589 -3.4572 -3.4572 3.1393 3.1393 3.4265 3.4265 4.3548 4.3548 4.4867 4.4867 4.8651 4.8651 4.9468 4.9468 5.2906 5.2906 5.3361 5.3361 5.4731 5.4731 5.5768 5.5768 6.5275 6.5275 7.0134 7.0134 7.0863 7.0863 7.2094 7.2094 7.4610 7.4610 7.4747 7.4747 7.5844 7.5844 7.8435 7.8435 11.2013 11.2013 11.2375 11.2375 11.4036 11.4036 11.4379 11.4379 11.9471 11.9473 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 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 ( 6065 PWs) bands (ev): -5.3797 -5.3797 -5.1433 -5.1433 -4.6209 -4.6209 -4.3519 -4.3519 -3.7181 -3.7181 -3.6731 -3.6731 3.5730 3.5730 4.0479 4.0479 4.3932 4.3932 4.5119 4.5119 4.5638 4.5638 4.7839 4.7839 5.0575 5.0575 5.1053 5.1053 5.5347 5.5347 5.7869 5.7869 6.0095 6.0095 6.1936 6.1936 6.6401 6.6401 7.1811 7.1811 7.6021 7.6021 8.0863 8.0863 8.2615 8.2615 8.4038 8.4038 10.9323 10.9323 11.0839 11.0839 11.3145 11.3145 11.8078 11.8079 11.9381 11.9382 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 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 0.0922 ( 6081 PWs) bands (ev): -5.3340 -5.3340 -5.2209 -5.2209 -4.5343 -4.5343 -4.4047 -4.4047 -3.7081 -3.7081 -3.6856 -3.6856 3.6671 3.6671 3.8939 3.8939 4.4086 4.4086 4.4492 4.4492 4.7413 4.7413 4.8369 4.8369 4.9685 4.9685 4.9805 4.9805 5.6132 5.6132 5.7572 5.7572 6.1018 6.1018 6.1657 6.1657 6.8130 6.8130 7.0554 7.0554 7.5784 7.5784 7.7512 7.7512 8.4423 8.4423 8.5228 8.5228 11.0235 11.0235 11.0669 11.0669 11.3887 11.3887 11.5598 11.5598 11.8794 11.8794 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 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 ( 6089 PWs) bands (ev): -4.9683 -4.9683 -4.8501 -4.8501 -4.3450 -4.3450 -4.2717 -4.2717 -3.6536 -3.6536 -3.5649 -3.5649 3.5974 3.5974 3.9792 3.9792 4.1118 4.1118 4.6109 4.6109 4.7295 4.7295 4.8904 4.8904 5.0248 5.0248 5.2935 5.2935 5.3978 5.3978 5.6847 5.6847 6.4000 6.4000 6.4089 6.4089 6.5422 6.5422 7.0197 7.0197 7.1069 7.1069 7.6046 7.6046 7.7810 7.7810 8.2105 8.2105 11.0284 11.0284 11.1940 11.1940 11.4816 11.4816 11.7919 11.7919 11.9611 11.9611 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 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 0.0922 ( 6082 PWs) bands (ev): -4.9423 -4.9423 -4.8838 -4.8838 -4.3226 -4.3226 -4.2864 -4.2864 -3.6315 -3.6315 -3.5871 -3.5871 3.6627 3.6627 3.8290 3.8290 4.2596 4.2596 4.4742 4.4742 4.7910 4.7910 4.8821 4.8821 5.1459 5.1459 5.2752 5.2752 5.3337 5.3337 5.5388 5.5388 6.3935 6.3935 6.5378 6.5378 6.7329 6.7329 7.0191 7.0191 7.0956 7.0956 7.3545 7.3545 7.9287 7.9287 8.1058 8.1058 11.0719 11.0719 11.2218 11.2218 11.5544 11.5544 11.6301 11.6301 11.9810 11.9810 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 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 ( 6089 PWs) bands (ev): -4.6467 -4.6467 -4.6102 -4.6102 -4.2834 -4.2834 -4.2722 -4.2722 -3.4696 -3.4696 -3.4418 -3.4418 3.2930 3.2930 3.8110 3.8110 4.3216 4.3216 4.4871 4.4871 4.7397 4.7397 4.9402 4.9402 5.2535 5.2535 5.3165 5.3165 5.4622 5.4622 5.7519 5.7519 6.0307 6.0307 6.4999 6.4999 6.9714 6.9714 7.2053 7.2053 7.3043 7.3043 7.4808 7.4808 7.7295 7.7295 7.9983 7.9983 10.6231 10.6231 10.8449 10.8449 11.3730 11.3730 11.4935 11.4935 11.6518 11.6518 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 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 0.0922 ( 6095 PWs) bands (ev): -4.6378 -4.6378 -4.6196 -4.6196 -4.2805 -4.2805 -4.2749 -4.2749 -3.4628 -3.4628 -3.4483 -3.4483 3.3928 3.3928 3.6374 3.6374 4.4314 4.4314 4.5069 4.5069 4.7230 4.7230 4.7821 4.7821 5.2828 5.2828 5.3433 5.3433 5.5387 5.5387 5.7030 5.7030 6.1680 6.1680 6.4423 6.4423 7.0499 7.0499 7.1947 7.1947 7.3301 7.3301 7.4838 7.4838 7.7042 7.7042 7.8113 7.8113 10.6645 10.6645 10.7815 10.7815 11.4134 11.4135 11.5542 11.5542 11.7534 11.7534 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 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 ( 6088 PWs) bands (ev): -4.6489 -4.6489 -4.6073 -4.6073 -4.2820 -4.2820 -4.2689 -4.2689 -3.4723 -3.4723 -3.4342 -3.4342 3.8770 3.8770 4.1016 4.1016 4.1375 4.1375 4.2661 4.2661 4.6256 4.6256 4.8355 4.8355 5.1388 5.1388 5.4003 5.4003 5.5789 5.5789 5.8333 5.8333 6.0181 6.0181 6.0772 6.0772 6.6461 6.6461 6.8671 6.8671 7.4099 7.4099 7.4601 7.4601 7.7402 7.7402 8.0354 8.0354 10.3754 10.3754 10.6311 10.6311 11.1421 11.1421 11.4566 11.4566 11.5551 11.5551 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 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 0.0922 ( 6092 PWs) bands (ev): -4.6389 -4.6389 -4.6180 -4.6180 -4.2787 -4.2787 -4.2719 -4.2719 -3.4629 -3.4629 -3.4431 -3.4431 3.9122 3.9122 3.9967 3.9967 4.2850 4.2850 4.3134 4.3134 4.5886 4.5886 4.7069 4.7069 5.1033 5.1033 5.1968 5.1968 5.6732 5.6732 5.8397 5.8397 6.1760 6.1760 6.3484 6.3484 6.6480 6.6480 6.7719 6.7719 7.3294 7.3294 7.4052 7.4052 7.7840 7.7840 7.9014 7.9014 10.4215 10.4215 10.5510 10.5510 11.2119 11.2119 11.3522 11.3522 11.7862 11.7863 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 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 ( 6082 PWs) bands (ev): -4.4802 -4.4802 -4.4641 -4.4641 -4.3266 -4.3266 -4.3156 -4.3156 -3.3616 -3.3616 -3.3528 -3.3528 3.5760 3.5760 4.1384 4.1384 4.3700 4.3700 4.6012 4.6012 4.8145 4.8145 4.8948 4.8948 5.0632 5.0632 5.2395 5.2395 5.4939 5.4939 5.5743 5.5743 6.0049 6.0049 6.2881 6.2881 6.4366 6.4366 6.6886 6.6886 7.3916 7.3916 7.7282 7.7282 7.8742 7.8742 7.9952 7.9952 9.6306 9.6306 10.3003 10.3003 10.5762 10.5762 11.3706 11.3706 11.6579 11.6579 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 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 0.0922 ( 6085 PWs) bands (ev): -4.4763 -4.4763 -4.4681 -4.4681 -4.3239 -4.3239 -4.3183 -4.3183 -3.3616 -3.3616 -3.3528 -3.3528 3.6969 3.6969 3.9902 3.9902 4.4230 4.4230 4.5777 4.5777 4.6746 4.6746 4.7641 4.7641 5.1180 5.1180 5.1990 5.1990 5.5855 5.5855 5.8547 5.8547 6.1747 6.1747 6.2864 6.2864 6.3848 6.3848 6.6039 6.6039 7.3419 7.3419 7.5408 7.5408 7.8986 7.8986 7.9622 7.9622 9.7402 9.7402 10.0289 10.0289 10.8782 10.8782 11.2385 11.2385 11.8224 11.8224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4514 ev ! total energy = -163.51344584 Ry Harris-Foulkes estimate = -163.51344585 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.13822742 Ry hartree contribution = 29.51651306 Ry xc contribution = -62.30921303 Ry ewald contribution = -135.85897329 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Zr2SeN2.save init_run : 1.59s CPU 1.67s WALL ( 1 calls) electrons : 40.44s CPU 41.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.36s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 36.05s CPU 36.65s WALL ( 14 calls) sum_band : 4.00s CPU 4.09s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.23s CPU 0.23s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 580 calls) cegterg : 35.05s CPU 35.52s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.14s WALL ( 280 calls) addusdens : 0.19s CPU 0.18s WALL ( 14 calls) Called by *egterg: h_psi : 20.35s CPU 20.60s WALL ( 1387 calls) s_psi : 0.83s CPU 0.86s WALL ( 1387 calls) g_psi : 0.06s CPU 0.06s WALL ( 1087 calls) cdiaghg : 10.39s CPU 10.46s WALL ( 1367 calls) cegterg:over : 1.45s CPU 1.56s WALL ( 1087 calls) cegterg:upda : 1.43s CPU 1.48s WALL ( 1087 calls) cegterg:last : 0.37s CPU 0.39s WALL ( 280 calls) cdiaghg:chol : 0.66s CPU 0.61s WALL ( 1367 calls) cdiaghg:inve : 0.46s CPU 0.40s WALL ( 1367 calls) cdiaghg:para : 0.62s CPU 0.66s WALL ( 2734 calls) Called by h_psi: h_psi:vloc : 17.39s CPU 17.61s WALL ( 1387 calls) h_psi:vnl : 2.86s CPU 2.87s WALL ( 1387 calls) add_vuspsi : 1.27s CPU 1.20s WALL ( 1387 calls) General routines calbec : 2.03s CPU 2.15s WALL ( 1667 calls) fft : 0.16s CPU 0.15s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 18.72s CPU 19.02s WALL ( 225968 calls) interpolate : 0.04s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 8.46s CPU 8.30s WALL ( 226533 calls) PWSCF : 44.04s CPU 46.00s WALL This run was terminated on: 20:54:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=