Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 8:20 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 18 18 5 1314 1314 205 Max 19 19 6 1335 1335 216 Sum 673 673 199 47603 47603 7575 bravais-lattice index = 14 lattice parameter (alat) = 6.9618 a.u. unit-cell volume = 995.7459 (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)= 6.961751 celldm(2)= 1.000000 celldm(3)= 3.407709 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 3.407709 ) 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 0.293452 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) P 5.00 30.97380 P( 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 ) ( -1.7038545 ) 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 ) ( 1.7038545 ) 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 ) ( -1.7038545 ) 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 ) ( -1.7038545 ) 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 ) ( 1.7038545 ) 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 ) ( 1.7038545 ) 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 ) ( 1.7038545 ) 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 ) ( -1.7038545 ) 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 ) ( 1.7038545 ) 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 ) ( 1.7038545 ) 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 ) ( -1.7038545 ) 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 ) ( -1.7038545 ) 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 0.0978174), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0978174), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0978174), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0978174), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0978174), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0978174), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0978174), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0978174), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0978174), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0978174), 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: 47603 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 344, 44) NL pseudopotentials 0.52 Mb ( 172, 200) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 1327) G-vector shells 0.00 Mb ( 632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 344, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 200, 2, 44) Arrays for rho mixing 0.38 Mb ( 3072, 8) Initial potential from superposition of free atoms starting charge 35.99071, renormalised to 36.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 23.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.87E-04, avg # of iterations = 2.4 total cpu time spent up to now is 6.3 secs total energy = -95.99279926 Ry Harris-Foulkes estimate = -96.17617859 Ry estimated scf accuracy < 0.28406894 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-04, avg # of iterations = 3.8 total cpu time spent up to now is 8.9 secs total energy = -96.05788857 Ry Harris-Foulkes estimate = -96.16425539 Ry estimated scf accuracy < 0.20796632 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 2.6 total cpu time spent up to now is 10.9 secs total energy = -96.09926307 Ry Harris-Foulkes estimate = -96.10299303 Ry estimated scf accuracy < 0.00631876 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.76E-05, avg # of iterations = 8.6 total cpu time spent up to now is 14.4 secs total energy = -96.10476121 Ry Harris-Foulkes estimate = -96.10861129 Ry estimated scf accuracy < 0.01074813 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 3.0 total cpu time spent up to now is 16.4 secs total energy = -96.10582334 Ry Harris-Foulkes estimate = -96.10618397 Ry estimated scf accuracy < 0.00081093 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.25E-06, avg # of iterations = 9.2 total cpu time spent up to now is 19.9 secs total energy = -96.10610559 Ry Harris-Foulkes estimate = -96.10612912 Ry estimated scf accuracy < 0.00005768 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.60E-07, avg # of iterations = 5.3 total cpu time spent up to now is 22.6 secs total energy = -96.10612050 Ry Harris-Foulkes estimate = -96.10612453 Ry estimated scf accuracy < 0.00001025 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-08, avg # of iterations = 3.4 total cpu time spent up to now is 24.6 secs total energy = -96.10612146 Ry Harris-Foulkes estimate = -96.10612216 Ry estimated scf accuracy < 0.00000144 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 4.8 total cpu time spent up to now is 27.4 secs total energy = -96.10612220 Ry Harris-Foulkes estimate = -96.10612225 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 29.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5915 PWs) bands (ev): -2.7093 -2.7093 -1.9893 -1.9893 -1.7759 -1.7759 -0.6342 -0.6342 3.4472 3.4472 5.5028 5.5028 5.8206 5.8206 6.1449 6.1449 6.1500 6.1500 7.0332 7.0332 7.0384 7.0384 7.1149 7.1149 7.1226 7.1226 8.2163 8.2163 9.3871 9.3871 9.4099 9.4099 9.4283 9.4283 9.4614 9.4614 9.5156 9.5156 9.7770 9.7770 9.8496 9.8496 10.2980 10.2980 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 0.9169 0.9169 0.0503 0.0503 0.0000 0.0000 k = 0.0000 0.0000 0.0978 ( 5958 PWs) bands (ev): -2.6123 -2.6123 -2.3333 -2.3333 -1.3405 -1.3405 -0.8529 -0.8529 3.7778 3.7778 4.5945 4.5945 6.2489 6.2489 6.2543 6.2543 6.5594 6.5594 6.5653 6.5653 6.7820 6.7820 7.7504 7.7504 7.7810 7.7810 7.7862 7.7862 8.6511 8.6511 8.6542 8.6542 9.5210 9.5210 9.5282 9.5282 9.6514 9.6514 9.8387 9.8387 9.8464 9.8464 10.0372 10.0372 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 0.1056 0.1056 0.0630 0.0630 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5915 PWs) bands (ev): -2.5022 -2.5022 -1.8513 -1.8513 -1.6399 -1.6399 -0.6762 -0.6762 3.7236 3.7236 5.3767 5.3767 5.5719 5.5719 6.0406 6.0406 6.2207 6.2207 6.8661 6.8661 6.9443 6.9443 7.0425 7.0425 7.1081 7.1081 7.7827 7.7827 8.0384 8.0384 8.5118 8.5118 8.5658 8.5658 9.7457 9.7457 9.8973 9.8973 9.9460 9.9460 10.3037 10.3037 10.5276 10.5277 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 0.9910 0.9910 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0978 ( 5943 PWs) bands (ev): -2.4126 -2.4126 -2.1566 -2.1566 -1.2642 -1.2642 -0.8528 -0.8528 3.9803 3.9803 4.6271 4.6271 6.1345 6.1345 6.3183 6.3183 6.3566 6.3566 6.5047 6.5047 6.6075 6.6075 7.2616 7.2616 7.4401 7.4401 7.6804 7.6804 7.7587 7.7587 8.2902 8.2902 8.9025 8.9025 9.3549 9.3549 9.7069 9.7069 9.9024 9.9024 10.6044 10.6045 10.6576 10.6577 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 0.9995 0.9995 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5926 PWs) bands (ev): -1.9429 -1.9429 -1.4980 -1.4980 -1.2981 -1.2981 -0.7564 -0.7564 4.4267 4.4267 4.9772 4.9772 5.0131 5.0131 5.7085 5.7085 6.0503 6.0503 6.2748 6.2748 6.6167 6.6167 6.7876 6.7876 6.9915 6.9915 7.0076 7.0076 7.2235 7.2235 8.0996 8.0996 8.2545 8.2545 9.2090 9.2090 9.6302 9.6302 10.4560 10.4560 10.6108 10.6108 10.7160 10.7160 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 0.2887 0.0978 ( 5936 PWs) bands (ev): -1.8764 -1.8764 -1.6922 -1.6922 -1.0805 -1.0805 -0.8479 -0.8479 4.4904 4.4904 4.6850 4.6850 5.3796 5.3796 5.7189 5.7189 5.9926 5.9926 6.2739 6.2739 6.3611 6.3611 6.6109 6.6109 7.0779 7.0779 7.2261 7.2261 7.4717 7.4717 7.9074 7.9074 8.3407 8.3407 8.7035 8.7035 10.3115 10.3115 10.3808 10.3808 10.4631 10.4631 11.0298 11.0301 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 ( 5942 PWs) bands (ev): -1.3347 -1.3347 -1.1092 -1.1092 -0.9426 -0.9426 -0.6851 -0.6851 4.2107 4.2107 4.3649 4.3649 4.8457 4.8457 5.3987 5.3987 5.5228 5.5228 6.0153 6.0153 6.1065 6.1065 6.7912 6.7912 6.8752 6.8752 6.9212 6.9212 7.0750 7.0750 7.7735 7.7735 8.1411 8.1411 8.9025 8.9025 9.5040 9.5040 10.9908 10.9908 11.3513 11.3513 11.4058 11.4059 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 0.4330 0.0978 ( 5932 PWs) bands (ev): -1.2977 -1.2977 -1.1987 -1.1987 -0.8453 -0.8453 -0.7302 -0.7302 4.2406 4.2406 4.3153 4.3153 4.9457 4.9457 5.1740 5.1740 5.7401 5.7401 5.9421 5.9421 6.1999 6.1999 6.4713 6.4713 6.8632 6.8632 7.0063 7.0063 7.4167 7.4167 7.9056 7.9056 7.9403 7.9403 8.4076 8.4076 10.1300 10.1300 10.9442 10.9442 11.1868 11.1868 11.4035 11.4037 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 ( 5954 PWs) bands (ev): -1.1943 -1.1943 -0.9345 -0.9345 -0.7591 -0.7591 -0.4580 -0.4580 3.5740 3.5740 4.1763 4.1763 4.7150 4.7150 5.3443 5.3443 5.6366 5.6366 5.8635 5.8635 5.9989 5.9989 6.7914 6.7914 6.8620 6.8620 6.8841 6.8841 7.1364 7.1364 7.4943 7.4943 8.2447 8.2447 8.8612 8.8612 9.4625 9.4625 11.2050 11.2050 11.3283 11.3283 12.1181 12.1182 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 = 0.0000-0.5774 0.0978 ( 5952 PWs) bands (ev): -1.1528 -1.1528 -1.0403 -1.0403 -0.6429 -0.6429 -0.5098 -0.5098 3.6662 3.6662 3.9267 3.9267 5.0184 5.0184 5.2967 5.2967 5.6490 5.6490 5.7611 5.7611 6.0982 6.0982 6.3877 6.3877 6.8599 6.8599 6.9768 6.9768 7.4179 7.4179 7.8040 7.8040 7.9773 7.9773 8.3708 8.3708 10.0566 10.0566 10.8728 10.8728 11.5392 11.5393 12.1524 12.1533 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 ( 5934 PWs) bands (ev): -2.1156 -2.1156 -1.6049 -1.6049 -1.3990 -1.3990 -0.7405 -0.7405 4.2357 4.2357 5.1260 5.1260 5.1697 5.1697 5.8810 5.8810 6.2975 6.2975 6.4414 6.4414 6.6870 6.6870 6.8332 6.8332 6.9363 6.9363 7.2087 7.2087 7.2402 7.2402 7.6220 7.6220 8.8142 8.8142 9.7777 9.7777 9.8789 9.8789 9.9231 9.9231 10.2523 10.2523 10.2989 10.2989 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 0.9127 0.9127 0.0061 0.0061 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0978 ( 5929 PWs) bands (ev): -2.0414 -2.0414 -1.8334 -1.8334 -1.1352 -1.1352 -0.8535 -0.8535 4.3564 4.3564 4.6830 4.6830 5.6717 5.6717 5.9979 5.9979 6.1717 6.1717 6.2848 6.2848 6.5387 6.5387 6.7870 6.7870 7.0534 7.0534 7.0835 7.0835 7.4809 7.4809 7.5883 7.5883 8.8651 8.8651 9.1956 9.1956 9.8659 9.8659 10.0872 10.0872 10.6460 10.6461 10.6881 10.6882 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 0.0158 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5945 PWs) bands (ev): -1.4833 -1.4833 -1.2291 -1.2291 -1.0415 -1.0415 -0.7845 -0.7845 4.6569 4.6569 4.7596 4.7596 5.1206 5.1206 5.1273 5.1273 5.6153 5.6153 6.2334 6.2334 6.2838 6.2838 6.3529 6.3529 6.6264 6.6264 6.9180 6.9180 6.9447 6.9447 7.2549 7.2549 8.9547 8.9547 9.3418 9.3418 9.7619 9.7619 10.4792 10.4792 10.6044 10.6044 11.2613 11.2614 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 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0978 ( 5940 PWs) bands (ev): -1.4405 -1.4405 -1.3276 -1.3276 -0.9424 -0.9424 -0.8280 -0.8280 4.6935 4.6935 4.7734 4.7734 5.0102 5.0102 5.0958 5.0958 5.7956 5.7956 6.0658 6.0658 6.3390 6.3390 6.4892 6.4892 6.5880 6.5880 6.8002 6.8002 7.0438 7.0438 7.1984 7.1984 8.9237 8.9237 9.0537 9.0537 10.2455 10.2455 10.6854 10.6854 10.7197 10.7197 11.0047 11.0048 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 ( 5952 PWs) bands (ev): -1.1151 -1.1151 -0.9388 -0.9388 -0.7643 -0.7643 -0.5755 -0.5755 3.9124 3.9124 4.3751 4.3751 4.7480 4.7480 5.3387 5.3387 5.7142 5.7142 5.9308 5.9308 6.0572 6.0572 6.3266 6.3266 6.3958 6.3958 6.6890 6.6890 6.8774 6.8774 7.0736 7.0736 8.9555 8.9555 9.2218 9.2218 9.9802 9.9802 10.9576 10.9576 11.2988 11.2988 11.8959 11.8959 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 0.0978 ( 5949 PWs) bands (ev): -1.0846 -1.0846 -1.0045 -1.0045 -0.6957 -0.6957 -0.6087 -0.6087 3.9834 3.9834 4.1834 4.1834 4.9772 4.9772 5.2458 5.2458 5.7392 5.7392 5.8453 5.8453 6.0973 6.0973 6.1794 6.1794 6.6240 6.6240 6.7381 6.7381 6.8595 6.8595 6.9789 6.9789 8.9368 8.9368 9.0351 9.0351 10.3725 10.3725 10.8666 10.8666 11.4187 11.4188 11.7101 11.7102 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 ( 5946 PWs) bands (ev): -0.9787 -0.9787 -0.9431 -0.9431 -0.7704 -0.7704 -0.7466 -0.7466 4.4763 4.4763 4.6605 4.6605 4.7529 4.7529 5.2866 5.2866 5.7241 5.7241 5.7869 5.7869 5.9351 5.9351 5.9635 5.9635 6.0775 6.0775 6.5786 6.5786 6.7070 6.7070 6.8026 6.8026 9.6235 9.6235 9.7331 9.7331 10.0385 10.0385 10.8236 10.8236 11.1203 11.1203 11.6218 11.6218 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0978 ( 5957 PWs) bands (ev): -0.9701 -0.9701 -0.9523 -0.9523 -0.7699 -0.7699 -0.7465 -0.7465 4.4922 4.4922 4.5578 4.5578 4.9285 4.9285 5.1657 5.1657 5.7617 5.7617 5.8342 5.8342 5.8892 5.8892 5.9390 5.9390 6.1551 6.1551 6.3916 6.3916 6.7875 6.7875 6.8508 6.8508 9.6567 9.6567 9.8550 9.8550 9.9975 9.9975 10.5432 10.5432 11.1963 11.1963 11.5573 11.5573 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 0.0345 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5960 PWs) bands (ev): -0.8792 -0.8792 -0.8191 -0.8191 -0.6408 -0.6408 -0.5847 -0.5847 4.2466 4.2466 4.7563 4.7563 4.7623 4.7623 5.0888 5.0888 5.3589 5.3589 5.5464 5.5464 5.9837 5.9837 6.0583 6.0583 6.1440 6.1440 6.3641 6.3641 6.4569 6.4569 6.7451 6.7451 9.7964 9.7964 9.9923 9.9923 10.8272 10.8272 10.9760 10.9760 11.2717 11.2717 11.3334 11.3334 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 0.7252 0.7252 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 0.0978 ( 5969 PWs) bands (ev): -0.8664 -0.8664 -0.8367 -0.8367 -0.6285 -0.6285 -0.5922 -0.5922 4.3166 4.3166 4.5080 4.5080 4.9712 4.9712 5.0713 5.0713 5.4082 5.4082 5.5095 5.5095 5.9860 5.9860 6.0182 6.0182 6.1428 6.1428 6.2206 6.2206 6.6328 6.6328 6.7424 6.7424 9.8489 9.8489 9.9539 9.9539 10.7722 10.7722 10.7889 10.7890 11.2775 11.2775 11.4034 11.4034 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 0.0528 0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8096 ev ! total energy = -96.10612223 Ry Harris-Foulkes estimate = -96.10612224 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 36.04867398 Ry hartree contribution = 4.39666229 Ry xc contribution = -43.93238205 Ry ewald contribution = -92.61892346 Ry smearing contrib. (-TS) = -0.00015300 Ry convergence has been achieved in 10 iterations Writing output data file ZrP.save init_run : 1.46s CPU 1.53s WALL ( 1 calls) electrons : 26.67s CPU 27.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.15s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 23.05s CPU 23.46s WALL ( 11 calls) sum_band : 3.04s CPU 3.08s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.02s WALL ( 11 calls) newd : 0.57s CPU 0.59s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 460 calls) cegterg : 21.34s CPU 21.64s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.93s CPU 0.93s WALL ( 220 calls) addusdens : 0.20s CPU 0.21s WALL ( 11 calls) Called by *egterg: h_psi : 12.45s CPU 12.63s WALL ( 1236 calls) s_psi : 1.08s CPU 1.15s WALL ( 1236 calls) g_psi : 0.05s CPU 0.04s WALL ( 996 calls) cdiaghg : 5.92s CPU 6.08s WALL ( 1196 calls) cegterg:over : 0.91s CPU 0.88s WALL ( 996 calls) cegterg:upda : 0.85s CPU 0.87s WALL ( 996 calls) cegterg:last : 0.31s CPU 0.30s WALL ( 251 calls) cdiaghg:chol : 0.32s CPU 0.37s WALL ( 1196 calls) cdiaghg:inve : 0.18s CPU 0.19s WALL ( 1196 calls) cdiaghg:para : 0.33s CPU 0.37s WALL ( 2392 calls) Called by h_psi: h_psi:vloc : 9.42s CPU 9.61s WALL ( 1236 calls) h_psi:vnl : 2.99s CPU 2.97s WALL ( 1236 calls) add_vuspsi : 1.58s CPU 1.50s WALL ( 1236 calls) General routines calbec : 1.76s CPU 1.84s WALL ( 1456 calls) fft : 0.04s CPU 0.04s WALL ( 211 calls) fftw : 10.17s CPU 10.37s WALL ( 148616 calls) Parallel routines fft_scatter : 4.81s CPU 4.80s WALL ( 148827 calls) PWSCF : 30.03s CPU 31.32s WALL This run was terminated on: 21: 8:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=