Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 21 6 802 802 124 Max 23 23 7 805 805 130 Sum 769 769 223 28929 28929 4597 bravais-lattice index = 14 lattice parameter (alat) = 7.4701 a.u. unit-cell volume = 607.0248 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 7.470087 celldm(2)= 1.000000 celldm(3)= 1.681508 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 1.681508 ) 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 0.594704 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 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 ) ( -0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( -0.8407539 ) 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 ) ( -0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( -0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( 0.8407539 ) 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 ) ( -0.8407539 ) 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 ) ( -0.8407539 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1486761), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2973522), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1486761), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2973522), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1486761), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2973522), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1486761), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2973522), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1486761), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2973522), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1486761), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2973522), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1486761), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2973522), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1486761), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2973522), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1486761), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2973522), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1486761), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2973522), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 28929 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 206, 28) NL pseudopotentials 0.16 Mb ( 103, 100) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 805) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 206, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.09 Mb ( 100, 2, 28) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 19.99524, renormalised to 20.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 18.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 3.1 total cpu time spent up to now is 5.3 secs total energy = -76.83046013 Ry Harris-Foulkes estimate = -76.85996655 Ry estimated scf accuracy < 0.05126353 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 3.2 total cpu time spent up to now is 6.9 secs total energy = -76.84107500 Ry Harris-Foulkes estimate = -76.84946158 Ry estimated scf accuracy < 0.01474186 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 3.4 total cpu time spent up to now is 8.4 secs total energy = -76.84482111 Ry Harris-Foulkes estimate = -76.84483175 Ry estimated scf accuracy < 0.00025553 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.28E-06, avg # of iterations = 9.2 total cpu time spent up to now is 11.2 secs total energy = -76.84504946 Ry Harris-Foulkes estimate = -76.84511676 Ry estimated scf accuracy < 0.00009783 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 3.5 total cpu time spent up to now is 12.8 secs total energy = -76.84507689 Ry Harris-Foulkes estimate = -76.84509089 Ry estimated scf accuracy < 0.00002302 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.7 total cpu time spent up to now is 14.2 secs total energy = -76.84508383 Ry Harris-Foulkes estimate = -76.84508407 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 4.4 total cpu time spent up to now is 16.2 secs total energy = -76.84508423 Ry Harris-Foulkes estimate = -76.84508430 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-10, avg # of iterations = 2.4 total cpu time spent up to now is 17.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3647 PWs) bands (ev): -3.4223 -3.4223 -1.8078 -1.8078 3.4086 3.4086 6.0175 6.0175 6.3795 6.3795 8.3420 8.3420 8.4812 8.4812 9.5424 9.5424 9.7189 9.7189 9.8488 9.8488 9.8673 9.8673 10.0421 10.0421 10.1007 10.1007 12.3866 12.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1487 ( 3670 PWs) bands (ev): -3.2427 -3.2427 -2.1321 -2.1321 4.0286 4.0286 6.2550 6.2550 6.6171 6.6171 7.1513 7.1513 8.0535 8.0535 8.4299 8.4299 9.6885 9.6885 10.0646 10.0646 10.0770 10.0770 10.9956 10.9956 11.0854 11.0854 12.2977 12.2978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2974 ( 3640 PWs) bands (ev): -2.7519 -2.7519 -2.7519 -2.7519 5.4861 5.4861 5.4861 5.4861 6.9574 6.9574 6.9574 6.9574 7.3157 7.3157 7.3157 7.3157 10.6325 10.6325 10.6325 10.6325 10.6420 10.6420 10.6420 10.6420 10.9158 10.9158 10.9158 10.9158 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 0.9129 0.9129 0.9129 0.9129 0.8397 0.8397 0.8397 0.8397 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3639 PWs) bands (ev): -3.2546 -3.2546 -1.8136 -1.8136 3.6453 3.6453 5.9453 5.9453 6.3403 6.3403 7.4415 7.4415 8.0838 8.0838 8.5593 8.5593 8.6799 8.6799 10.2795 10.2795 10.4341 10.4341 10.8478 10.8478 11.0142 11.0142 12.3775 12.3776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1487 ( 3643 PWs) bands (ev): -3.0881 -3.0881 -2.0899 -2.0899 4.1443 4.1443 6.1843 6.1843 6.5577 6.5577 6.6779 6.6779 7.5826 7.5826 8.0366 8.0366 9.5069 9.5069 10.2098 10.2098 10.6151 10.6151 10.9167 10.9167 11.2647 11.2648 12.2962 12.2963 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 0.9741 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2974 ( 3628 PWs) bands (ev): -2.6392 -2.6392 -2.6392 -2.6392 5.3114 5.3114 5.3114 5.3114 6.8371 6.8371 6.8371 6.8371 7.2191 7.2191 7.2191 7.2191 10.3009 10.3009 10.3009 10.3009 10.6763 10.6763 10.6763 10.6763 11.3908 11.3908 11.3908 11.3908 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 0.2960 0.2960 0.2960 0.2960 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3639 PWs) bands (ev): -2.8011 -2.8011 -1.8231 -1.8231 4.2853 4.2853 5.5287 5.5287 5.9470 5.9470 6.3056 6.3056 7.0270 7.0270 7.8618 7.8618 8.5481 8.5481 10.8551 10.8551 10.9669 10.9669 11.0940 11.0940 11.7710 11.7710 12.3271 12.3271 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 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 0.1487 ( 3621 PWs) bands (ev): -2.6746 -2.6746 -1.9871 -1.9871 4.4089 4.4089 5.3957 5.3957 6.0606 6.0606 6.5031 6.5031 6.9974 6.9974 7.6099 7.6099 8.9770 8.9770 10.4162 10.4162 10.7337 10.7337 11.4735 11.4735 11.5546 11.5546 12.8074 12.8074 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2974 ( 3626 PWs) bands (ev): -2.3491 -2.3491 -2.3491 -2.3491 4.8218 4.8218 4.8218 4.8218 6.6316 6.6316 6.6316 6.6316 7.0777 7.0777 7.0777 7.0777 9.6954 9.6954 9.6954 9.6954 10.9722 10.9722 10.9722 10.9722 12.0519 12.0519 12.0519 12.0519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3604 PWs) bands (ev): -2.2653 -2.2653 -1.7995 -1.7995 4.1906 4.1906 5.0971 5.0971 5.6235 5.6235 6.1606 6.1606 6.4326 6.4326 7.6551 7.6551 8.3279 8.3279 10.7040 10.7040 11.5152 11.5152 11.6946 11.6947 11.9943 11.9943 12.4420 12.4421 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 0.0518 0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1487 ( 3619 PWs) bands (ev): -2.1946 -2.1946 -1.8645 -1.8645 4.2015 4.2015 4.6680 4.6680 6.0771 6.0771 6.3073 6.3073 6.5700 6.5700 7.4039 7.4039 8.6673 8.6673 10.2434 10.2434 11.4425 11.4425 11.9257 11.9257 11.9926 11.9927 12.8375 12.8378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2974 ( 3618 PWs) bands (ev): -2.0268 -2.0268 -2.0268 -2.0268 4.3156 4.3156 4.3156 4.3156 6.4210 6.4210 6.4210 6.4210 6.9200 6.9200 6.9200 6.9200 9.4485 9.4485 9.4485 9.4485 11.6436 11.6436 11.6436 11.6436 12.2634 12.2634 12.2634 12.2634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3602 PWs) bands (ev): -2.0590 -2.0590 -1.7164 -1.7164 3.6058 3.6058 5.4534 5.4534 5.5206 5.5206 6.1209 6.1209 6.2855 6.2855 7.6623 7.6623 8.1745 8.1745 10.4672 10.4672 11.7175 11.7175 11.9677 11.9677 12.0864 12.0864 12.7210 12.7211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1487 ( 3614 PWs) bands (ev): -2.0057 -2.0057 -1.7631 -1.7631 3.7347 3.7347 4.7135 4.7135 6.0716 6.0716 6.2365 6.2365 6.4495 6.4495 7.3731 7.3731 8.5647 8.5647 10.2240 10.2240 12.0414 12.0414 12.0924 12.0924 12.2057 12.2058 12.6786 12.6786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2974 ( 3612 PWs) bands (ev): -1.8811 -1.8811 -1.8811 -1.8811 4.1061 4.1061 4.1061 4.1061 6.3084 6.3084 6.3084 6.3084 6.8416 6.8416 6.8416 6.8416 9.4662 9.4662 9.4662 9.4662 12.2420 12.2421 12.2421 12.2421 12.5335 12.5335 12.5336 12.5336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3643 PWs) bands (ev): -2.9420 -2.9420 -1.8218 -1.8218 4.0880 4.0880 5.7774 5.7774 6.1012 6.1012 6.5732 6.5732 7.2437 7.2437 7.6355 7.6355 8.7882 8.7882 10.6913 10.6913 11.0719 11.0719 11.2293 11.2293 11.3350 11.3350 12.2613 12.2613 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 0.1220 0.1220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1487 ( 3632 PWs) bands (ev): -2.8025 -2.8025 -2.0179 -2.0179 4.3452 4.3452 5.7926 5.7926 6.0839 6.0839 6.5297 6.5297 7.1460 7.1460 7.5060 7.5060 9.4108 9.4108 10.2127 10.2127 10.6572 10.6572 11.2340 11.2340 11.6157 11.6157 12.7440 12.7440 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 0.6304 0.6304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2974 ( 3636 PWs) bands (ev): -2.4387 -2.4387 -2.4360 -2.4360 4.9914 4.9914 5.0075 5.0075 6.5284 6.5284 6.7396 6.7396 6.9957 6.9957 7.2238 7.2238 10.0473 10.0473 10.0786 10.0786 10.5410 10.5410 10.5537 10.5537 12.0585 12.0585 12.1380 12.1380 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3634 PWs) bands (ev): -2.4265 -2.4265 -1.8228 -1.8228 4.7534 4.7534 4.9388 4.9388 5.5293 5.5293 6.2664 6.2664 6.5253 6.5253 7.0641 7.0641 9.0012 9.0012 10.9568 10.9568 11.3837 11.3837 11.4720 11.4720 11.9354 11.9355 12.1377 12.1377 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 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 0.1487 ( 3620 PWs) bands (ev): -2.3396 -2.3396 -1.9122 -1.9122 4.5852 4.5852 4.7942 4.7942 5.8986 5.8986 6.3693 6.3693 6.6441 6.6441 7.0302 7.0302 9.3014 9.3014 10.3370 10.3370 10.8656 10.8657 11.5673 11.5673 12.0735 12.0735 12.8229 12.8229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2974 ( 3624 PWs) bands (ev): -2.1310 -2.1310 -2.1234 -2.1234 4.5746 4.5746 4.5756 4.5756 6.2571 6.2571 6.3908 6.3908 6.8117 6.8117 7.0041 7.0041 9.7288 9.7288 9.7474 9.7474 10.9949 10.9949 11.0004 11.0004 12.4412 12.4413 12.5027 12.5027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3604 PWs) bands (ev): -2.0303 -2.0303 -1.7589 -1.7589 3.8876 3.8876 5.1947 5.1947 5.5466 5.5466 6.1270 6.1270 6.3982 6.3982 6.7192 6.7192 9.1451 9.1451 10.6664 10.6664 11.6740 11.6740 11.7472 11.7472 12.0264 12.0264 12.5355 12.5355 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 0.4646 0.4646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1487 ( 3622 PWs) bands (ev): -1.9865 -1.9865 -1.7941 -1.7941 3.9896 3.9896 4.7482 4.7482 5.8753 5.8753 6.1661 6.1661 6.5285 6.5285 6.7091 6.7091 9.2602 9.2602 10.3131 10.3131 11.4678 11.4678 12.1003 12.1003 12.2799 12.2799 12.5628 12.5628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2974 ( 3620 PWs) bands (ev): -1.8920 -1.8920 -1.8801 -1.8801 4.2684 4.2684 4.2891 4.2891 6.1611 6.1611 6.1720 6.1720 6.5825 6.5825 6.6600 6.6600 9.7021 9.7021 9.7142 9.7142 11.7846 11.7846 11.7990 11.7990 12.3793 12.3793 12.4017 12.4017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3610 PWs) bands (ev): -1.9898 -1.9898 -1.8127 -1.8127 4.3353 4.3353 5.0202 5.0202 5.4815 5.4815 5.7682 5.7682 6.1374 6.1374 6.8210 6.8210 9.7094 9.7094 11.0067 11.0067 11.3389 11.3389 11.5298 11.5298 11.9971 11.9971 12.4608 12.4608 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 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 0.1487 ( 3633 PWs) bands (ev): -1.9591 -1.9591 -1.8332 -1.8332 4.3812 4.3812 4.7779 4.7779 5.6157 5.6157 5.9157 5.9157 6.2527 6.2527 6.7401 6.7401 9.8808 9.8808 10.4047 10.4047 10.9138 10.9138 12.0932 12.0932 12.1603 12.1603 12.5487 12.5487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2974 ( 3620 PWs) bands (ev): -1.8994 -1.8994 -1.8826 -1.8826 4.4889 4.4889 4.5377 4.5377 5.8383 5.8383 5.8992 5.8992 6.4820 6.4820 6.5606 6.5606 9.9784 9.9784 9.9876 9.9876 11.3728 11.3728 11.3761 11.3761 12.3665 12.3665 12.3943 12.3943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3616 PWs) bands (ev): -1.8390 -1.8390 -1.7484 -1.7484 4.1276 4.1276 4.8354 4.8354 5.2752 5.2752 5.8889 5.8889 6.1001 6.1001 6.8355 6.8355 10.1292 10.1292 10.9879 10.9879 11.3964 11.3964 11.5297 11.5297 11.5567 11.5568 12.2074 12.2074 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 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 0.1487 ( 3621 PWs) bands (ev): -1.8241 -1.8241 -1.7582 -1.7582 4.2859 4.2859 4.7598 4.7598 5.2918 5.2918 5.9606 5.9606 6.1870 6.1870 6.5412 6.5412 10.1394 10.1394 10.5200 10.5200 11.0966 11.0966 11.8843 11.8843 12.1350 12.1350 12.3335 12.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2974 ( 3628 PWs) bands (ev): -1.7992 -1.7992 -1.7779 -1.7779 4.5047 4.5047 4.6267 4.6267 5.5129 5.5129 5.7775 5.7775 6.2693 6.2693 6.3115 6.3115 10.1329 10.1329 10.1382 10.1382 11.5444 11.5444 11.5676 11.5676 12.4330 12.4330 12.4694 12.4694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6645 ev ! total energy = -76.84508425 Ry Harris-Foulkes estimate = -76.84508426 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 22.61303007 Ry hartree contribution = 1.70218289 Ry xc contribution = -46.80323217 Ry ewald contribution = -54.35682816 Ry smearing contrib. (-TS) = -0.00023687 Ry convergence has been achieved in 8 iterations Writing output data file ZrTe.save init_run : 1.09s CPU 1.24s WALL ( 1 calls) electrons : 14.70s CPU 15.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.66s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.55s CPU 12.85s WALL ( 9 calls) sum_band : 1.89s CPU 1.93s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.02s WALL ( 9 calls) newd : 0.25s CPU 0.26s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 570 calls) cegterg : 11.89s CPU 12.07s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.54s WALL ( 270 calls) addusdens : 0.10s CPU 0.11s WALL ( 9 calls) Called by *egterg: h_psi : 7.40s CPU 7.91s WALL ( 1336 calls) s_psi : 0.36s CPU 0.31s WALL ( 1336 calls) g_psi : 0.01s CPU 0.02s WALL ( 1036 calls) cdiaghg : 3.88s CPU 3.47s WALL ( 1276 calls) cegterg:over : 0.24s CPU 0.31s WALL ( 1036 calls) cegterg:upda : 0.24s CPU 0.24s WALL ( 1036 calls) cegterg:last : 0.07s CPU 0.11s WALL ( 299 calls) cdiaghg:chol : 0.20s CPU 0.20s WALL ( 1276 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 1276 calls) cdiaghg:para : 0.26s CPU 0.24s WALL ( 2552 calls) Called by h_psi: h_psi:vloc : 6.59s CPU 6.97s WALL ( 1336 calls) h_psi:vnl : 0.80s CPU 0.92s WALL ( 1336 calls) add_vuspsi : 0.39s CPU 0.46s WALL ( 1336 calls) General routines calbec : 0.56s CPU 0.58s WALL ( 1606 calls) fft : 0.02s CPU 0.02s WALL ( 173 calls) fftw : 7.06s CPU 7.64s WALL ( 113136 calls) Parallel routines fft_scatter : 2.77s CPU 3.09s WALL ( 113309 calls) PWSCF : 17.50s CPU 18.73s WALL This run was terminated on: 21:17:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=