Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:23:18 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 19 19 5 1440 1440 219 Max 21 21 6 1450 1450 236 Sum 721 721 211 52021 52021 8153 bravais-lattice index = 14 lattice parameter (alat) = 7.1885 a.u. unit-cell volume = 1088.1417 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 7.188518 celldm(2)= 1.000000 celldm(3)= 3.382492 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 3.382492 ) 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 0.295640 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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) As 5.00 74.92160 As( 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 ) ( -1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( -1.6912461 ) 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 ) ( -1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( -1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( 1.6912461 ) 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 ) ( -1.6912461 ) 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 ) ( -1.6912461 ) 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 0.0985467), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0985467), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0985467), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0985467), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0985467), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0985467), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0985467), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0985467), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0985467), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0985467), 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: 52021 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 370, 44) NL pseudopotentials 0.34 Mb ( 185, 120) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1442) G-vector shells 0.00 Mb ( 625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 370, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.16 Mb ( 120, 2, 44) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 35.99043, renormalised to 36.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 16.3 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 2.5 total cpu time spent up to now is 5.9 secs total energy = -121.62656472 Ry Harris-Foulkes estimate = -121.70437675 Ry estimated scf accuracy < 0.13943423 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 3.6 total cpu time spent up to now is 8.5 secs total energy = -121.65299158 Ry Harris-Foulkes estimate = -121.69319677 Ry estimated scf accuracy < 0.07338405 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 2.8 total cpu time spent up to now is 10.7 secs total energy = -121.67033104 Ry Harris-Foulkes estimate = -121.67055146 Ry estimated scf accuracy < 0.00128959 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.58E-06, avg # of iterations = 8.2 total cpu time spent up to now is 14.6 secs total energy = -121.67150941 Ry Harris-Foulkes estimate = -121.67228122 Ry estimated scf accuracy < 0.00183683 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 4.0 total cpu time spent up to now is 17.0 secs total energy = -121.67170730 Ry Harris-Foulkes estimate = -121.67184341 Ry estimated scf accuracy < 0.00029737 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.26E-07, avg # of iterations = 4.1 total cpu time spent up to now is 19.3 secs total energy = -121.67176325 Ry Harris-Foulkes estimate = -121.67177108 Ry estimated scf accuracy < 0.00001538 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.27E-08, avg # of iterations = 6.2 total cpu time spent up to now is 22.7 secs total energy = -121.67178001 Ry Harris-Foulkes estimate = -121.67178272 Ry estimated scf accuracy < 0.00000706 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.96E-08, avg # of iterations = 4.2 total cpu time spent up to now is 24.7 secs total energy = -121.67177954 Ry Harris-Foulkes estimate = -121.67178055 Ry estimated scf accuracy < 0.00000171 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.76E-09, avg # of iterations = 5.8 total cpu time spent up to now is 27.9 secs total energy = -121.67178044 Ry Harris-Foulkes estimate = -121.67178062 Ry estimated scf accuracy < 0.00000045 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 2.5 total cpu time spent up to now is 29.8 secs total energy = -121.67178046 Ry Harris-Foulkes estimate = -121.67178049 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 4.5 total cpu time spent up to now is 32.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6457 PWs) bands (ev): -3.4839 -3.4839 -3.0008 -3.0008 -2.4089 -2.4089 -1.6077 -1.6077 3.1876 3.1876 4.9359 4.9359 5.7773 5.7773 5.8020 5.8020 5.9025 5.9025 6.3591 6.3591 6.4639 6.4639 7.2641 7.2641 7.3512 7.3512 8.2262 8.2262 9.0349 9.0349 9.0413 9.0413 9.1278 9.1278 9.1390 9.1390 9.1962 9.1962 9.6334 9.6334 9.8099 9.8101 10.0158 10.0158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0985 ( 6445 PWs) bands (ev): -3.4038 -3.4038 -3.1869 -3.1869 -2.1509 -2.1509 -1.7759 -1.7759 3.4805 3.4805 4.2255 4.2255 5.8935 5.8935 5.9945 5.9945 6.1443 6.1443 6.2472 6.2472 6.5993 6.5993 7.6562 7.6562 7.6674 7.6674 7.7537 7.7537 8.4616 8.4616 8.5313 8.5313 9.1305 9.1305 9.1433 9.1433 9.3463 9.3463 9.4086 9.4086 9.5008 9.5008 9.8686 9.8686 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 0.9911 0.9911 0.5334 0.5334 0.0013 0.0013 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6476 PWs) bands (ev): -3.3056 -3.3056 -2.8818 -2.8818 -2.2868 -2.2868 -1.6236 -1.6236 3.4502 3.4502 4.9432 4.9432 5.2490 5.2490 5.6957 5.6957 5.9269 5.9269 6.4060 6.4060 6.6374 6.6374 6.8701 6.8701 7.2878 7.2878 7.6070 7.6070 7.8781 7.8781 8.3463 8.3463 8.3813 8.3813 9.2485 9.2485 9.4033 9.4033 9.7872 9.7872 9.9564 9.9564 10.0231 10.0231 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 0.6268 0.6268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0985 ( 6457 PWs) bands (ev): -3.2329 -3.2329 -3.0394 -3.0394 -2.0737 -2.0737 -1.7608 -1.7608 3.6831 3.6831 4.2851 4.2851 5.7486 5.7486 5.8029 5.8029 6.0104 6.0104 6.2298 6.2298 6.5297 6.5297 7.1209 7.1209 7.2661 7.2661 7.6015 7.6015 7.6440 7.6440 8.1241 8.1241 8.6638 8.6638 8.9859 8.9859 9.3503 9.3503 9.4830 9.4830 10.2911 10.2911 10.4161 10.4161 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 0.9880 0.9880 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6494 PWs) bands (ev): -2.8365 -2.8365 -2.5806 -2.5806 -1.9749 -1.9749 -1.6371 -1.6371 4.1109 4.1109 4.5612 4.5612 4.7999 4.7999 5.2087 5.2087 5.9734 5.9734 6.0070 6.0070 6.3495 6.3495 6.4513 6.4513 6.5025 6.5025 7.0112 7.0112 7.1368 7.1368 7.9244 7.9244 8.0152 8.0152 8.6641 8.6641 9.7201 9.7201 10.0382 10.0382 10.1269 10.1269 10.2526 10.2526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0985 ( 6496 PWs) bands (ev): -2.7870 -2.7870 -2.6645 -2.6645 -1.8710 -1.8710 -1.7075 -1.7075 4.1736 4.1736 4.3584 4.3584 5.0399 5.0399 5.2257 5.2257 5.9350 5.9350 6.0407 6.0407 6.0789 6.0789 6.2313 6.2313 6.8499 6.8499 7.0172 7.0172 7.3659 7.3659 7.7419 7.7419 8.0837 8.0837 8.3748 8.3748 9.9585 9.9585 10.0280 10.0280 10.1592 10.1592 10.6509 10.6511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6514 PWs) bands (ev): -2.3485 -2.3485 -2.2564 -2.2564 -1.6396 -1.6396 -1.5197 -1.5197 3.9024 3.9024 3.9234 3.9234 4.7247 4.7247 5.1078 5.1078 5.2881 5.2881 5.8331 5.8331 5.9284 5.9284 6.2429 6.2429 6.4140 6.4140 6.7698 6.7698 7.0347 7.0347 7.4770 7.4770 7.9176 7.9176 8.3444 8.3444 9.7028 9.7028 10.5098 10.5098 10.8652 10.8652 11.0255 11.0261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0985 ( 6515 PWs) bands (ev): -2.3280 -2.3280 -2.2823 -2.2823 -1.6069 -1.6069 -1.5473 -1.5473 3.9093 3.9093 3.9215 3.9215 4.7681 4.7681 4.9208 4.9208 5.5226 5.5226 5.7926 5.7926 5.9219 5.9219 6.1107 6.1107 6.4915 6.4915 6.6846 6.6846 7.2849 7.2849 7.6204 7.6204 7.7175 7.7175 8.0434 8.0434 10.0995 10.0995 10.7247 10.7247 10.7632 10.7632 10.9271 10.9299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6534 PWs) bands (ev): -2.1965 -2.1965 -2.1140 -2.1140 -1.4707 -1.4707 -1.3636 -1.3636 3.3210 3.3210 3.7448 3.7448 4.6364 4.6364 5.0492 5.0492 5.4543 5.4543 5.7226 5.7226 5.7540 5.7540 6.1939 6.1939 6.4647 6.4647 6.7427 6.7427 7.0011 7.0011 7.2048 7.2048 7.9938 7.9938 8.2707 8.2707 9.6824 9.6824 10.7709 10.7711 11.1571 11.1572 11.3431 11.3432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0985 ( 6502 PWs) bands (ev): -2.1780 -2.1780 -2.1370 -2.1370 -1.4416 -1.4416 -1.3883 -1.3883 3.3960 3.3960 3.5943 3.5943 4.8170 4.8170 5.0062 5.0062 5.4977 5.4977 5.6419 5.6419 5.8337 5.8337 6.0399 6.0399 6.4554 6.4554 6.5814 6.5814 7.2813 7.2813 7.4814 7.4814 7.7578 7.7578 7.9739 7.9739 10.0589 10.0589 10.7405 10.7405 11.0769 11.0782 11.3835 11.3840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6464 PWs) bands (ev): -2.9792 -2.9792 -2.6712 -2.6712 -2.0682 -2.0682 -1.6406 -1.6406 3.9400 3.9400 4.7189 4.7189 4.8856 4.8856 5.4395 5.4395 6.0026 6.0026 6.2538 6.2538 6.4079 6.4079 6.4681 6.4681 6.7504 6.7504 7.0524 7.0524 7.1927 7.1927 7.4657 7.4657 8.6658 8.6658 9.2215 9.2215 9.3944 9.3944 9.5071 9.5071 9.9405 9.9405 10.2025 10.2025 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 0.7646 0.7646 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0985 ( 6476 PWs) bands (ev): -2.9220 -2.9220 -2.7766 -2.7766 -1.9339 -1.9339 -1.7287 -1.7287 4.0529 4.0529 4.3587 4.3587 5.2693 5.2693 5.4763 5.4763 6.0030 6.0030 6.0686 6.0686 6.2900 6.2900 6.3893 6.3893 6.9384 6.9384 7.0262 7.0262 7.3086 7.3086 7.4347 7.4347 8.6139 8.6139 8.8642 8.8642 9.4247 9.4247 9.6949 9.6950 10.2804 10.2804 10.4547 10.4547 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 0.2585 0.2585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6512 PWs) bands (ev): -2.4775 -2.4775 -2.3556 -2.3556 -1.7361 -1.7361 -1.6033 -1.6033 4.1980 4.1980 4.5230 4.5230 4.7935 4.7935 4.8091 4.8091 5.5091 5.5091 5.8590 5.8590 5.9460 5.9460 6.2407 6.2407 6.2903 6.2903 6.7035 6.7035 6.8197 6.8197 7.0263 7.0263 8.6597 8.6597 8.8070 8.8070 9.5793 9.5793 9.8554 9.8554 10.5599 10.5599 10.7471 10.7472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0985 ( 6497 PWs) bands (ev): -2.4508 -2.4508 -2.3905 -2.3905 -1.6987 -1.6987 -1.6326 -1.6326 4.2539 4.2539 4.4105 4.4105 4.7739 4.7739 4.8626 4.8626 5.6155 5.6155 5.8289 5.8289 5.9408 5.9408 6.1060 6.1060 6.4460 6.4460 6.6307 6.6307 6.8657 6.8657 6.9882 6.9882 8.5847 8.5847 8.6606 8.6606 9.9110 9.9110 10.1637 10.1637 10.5110 10.5111 10.5718 10.5723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6502 PWs) bands (ev): -2.1694 -2.1694 -2.1177 -2.1177 -1.4772 -1.4772 -1.4122 -1.4122 3.6285 3.6285 3.9330 3.9330 4.6556 4.6556 5.0850 5.0850 5.4690 5.4690 5.7151 5.7151 5.7950 5.7950 5.8381 5.8381 6.2970 6.2970 6.5080 6.5080 6.6024 6.6024 6.7956 6.7956 8.5634 8.5634 8.6218 8.6218 10.1195 10.1195 10.4738 10.4738 10.8817 10.8818 11.2295 11.2296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0985 ( 6508 PWs) bands (ev): -2.1573 -2.1573 -2.1316 -2.1316 -1.4607 -1.4607 -1.4269 -1.4269 3.6845 3.6845 3.8291 3.8291 4.7880 4.7880 4.9934 4.9934 5.5215 5.5215 5.6543 5.6543 5.8137 5.8137 5.8229 5.8229 6.3808 6.3808 6.4886 6.4886 6.6154 6.6154 6.7282 6.7282 8.5485 8.5485 8.5713 8.5713 10.2961 10.2961 10.4974 10.4975 10.9759 10.9761 11.0237 11.0239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6524 PWs) bands (ev): -2.1392 -2.1392 -2.1214 -2.1214 -1.4812 -1.4812 -1.4654 -1.4654 4.1377 4.1377 4.2041 4.2041 4.5794 4.5794 5.2328 5.2328 5.3048 5.3048 5.4073 5.4073 5.4940 5.4940 5.9095 5.9095 6.0735 6.0735 6.3680 6.3680 6.4304 6.4304 6.5017 6.5017 9.0464 9.0464 9.1796 9.1796 9.8254 9.8254 10.1952 10.1952 10.9516 10.9517 11.0158 11.0159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0985 ( 6506 PWs) bands (ev): -2.1348 -2.1348 -2.1259 -2.1259 -1.4812 -1.4812 -1.4654 -1.4654 4.1413 4.1413 4.1709 4.1709 4.7076 4.7076 4.9864 4.9864 5.3372 5.3372 5.3889 5.3889 5.7133 5.7133 5.9573 5.9573 6.0221 6.0221 6.2227 6.2227 6.4533 6.4533 6.5194 6.5194 9.1236 9.1236 9.4384 9.4384 9.5177 9.5177 10.1772 10.1772 10.6432 10.6433 11.1769 11.1769 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 0.1134 0.1134 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6494 PWs) bands (ev): -2.0345 -2.0345 -2.0218 -2.0218 -1.3647 -1.3647 -1.3432 -1.3432 3.9327 3.9327 4.3092 4.3092 4.5803 4.5803 4.9344 4.9344 5.0829 5.0829 5.1761 5.1761 5.7224 5.7224 5.9310 5.9310 6.0594 6.0594 6.0954 6.0954 6.2262 6.2262 6.3893 6.3893 9.1466 9.1466 9.4469 9.4469 10.4312 10.4312 10.5639 10.5639 10.7969 10.7971 10.8870 10.8872 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 0.0641 0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0985 ( 6500 PWs) bands (ev): -2.0313 -2.0313 -2.0250 -2.0250 -1.3640 -1.3640 -1.3438 -1.3438 3.9929 3.9929 4.1567 4.1567 4.7425 4.7425 4.9030 4.9030 5.0829 5.0829 5.1330 5.1330 5.7872 5.7872 5.8820 5.8820 6.0208 6.0208 6.0467 6.0467 6.3078 6.3078 6.3821 6.3821 9.2681 9.2681 9.4458 9.4458 10.2120 10.2120 10.3743 10.3743 10.6489 10.6489 10.8836 10.8836 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 0.0692 0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4104 ev ! total energy = -121.67178049 Ry Harris-Foulkes estimate = -121.67178050 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 37.08112739 Ry hartree contribution = 3.54833227 Ry xc contribution = -72.49241511 Ry ewald contribution = -89.80855927 Ry smearing contrib. (-TS) = -0.00026577 Ry convergence has been achieved in 11 iterations Writing output data file ZrAs.save init_run : 1.47s CPU 1.51s WALL ( 1 calls) electrons : 30.21s CPU 30.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.38s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.04s CPU 27.42s WALL ( 12 calls) sum_band : 3.03s CPU 3.08s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.06s CPU 0.08s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 500 calls) cegterg : 26.28s CPU 26.56s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.08s WALL ( 240 calls) addusdens : 0.04s CPU 0.04s WALL ( 12 calls) Called by *egterg: h_psi : 18.08s CPU 18.37s WALL ( 1264 calls) s_psi : 0.54s CPU 0.50s WALL ( 1264 calls) g_psi : 0.06s CPU 0.05s WALL ( 1004 calls) cdiaghg : 5.74s CPU 5.87s WALL ( 1224 calls) cegterg:over : 0.87s CPU 0.92s WALL ( 1004 calls) cegterg:upda : 0.92s CPU 0.88s WALL ( 1004 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 280 calls) cdiaghg:chol : 0.32s CPU 0.35s WALL ( 1224 calls) cdiaghg:inve : 0.16s CPU 0.18s WALL ( 1224 calls) cdiaghg:para : 0.30s CPU 0.35s WALL ( 2448 calls) Called by h_psi: h_psi:vloc : 16.32s CPU 16.59s WALL ( 1264 calls) h_psi:vnl : 1.72s CPU 1.71s WALL ( 1264 calls) add_vuspsi : 0.71s CPU 0.72s WALL ( 1264 calls) General routines calbec : 1.23s CPU 1.23s WALL ( 1504 calls) fft : 0.07s CPU 0.06s WALL ( 230 calls) fftw : 17.75s CPU 18.04s WALL ( 159704 calls) Parallel routines fft_scatter : 5.64s CPU 5.65s WALL ( 159934 calls) PWSCF : 33.16s CPU 34.37s WALL This run was terminated on: 13:23:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=