Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 99 45 12 4487 1391 200 Max 100 46 13 4490 1418 203 Sum 7171 3307 913 323149 101451 14521 bravais-lattice index = 14 lattice parameter (alat) = 15.4976 a.u. unit-cell volume = 2124.4987 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 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)= 15.497643 celldm(2)= 1.000000 celldm(3)= 0.659066 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 0.659066 ) 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 1.517299 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 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 ) ( 0.3295330 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3295330 ) 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 ) ( 0.3295330 ) 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 ) ( 0.3295330 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3295330 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3295330 ) 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 ) ( 0.3295330 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3295330 ) 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 ) ( 0.3295330 ) 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 ) ( 0.3295330 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3295330 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3295330 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3034598), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6069195), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.3034598), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.6069195), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.3034598), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.6069195), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.3034598), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.6069195), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 323149 G-vectors FFT dimensions: ( 108, 108, 72) Smooth grid: 101451 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 364, 120) NL pseudopotentials 1.01 Mb ( 182, 364) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4490) G-vector shells 0.02 Mb ( 2071) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.67 Mb ( 364, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.33 Mb ( 364, 2, 120) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 99.97732, renormalised to 100.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 18.6 secs total energy = -488.02733164 Ry Harris-Foulkes estimate = -490.41126995 Ry estimated scf accuracy < 3.02380983 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 5.0 total cpu time spent up to now is 33.9 secs total energy = -487.93600208 Ry Harris-Foulkes estimate = -493.32299103 Ry estimated scf accuracy < 15.44984357 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 7.0 total cpu time spent up to now is 50.1 secs total energy = -489.45931542 Ry Harris-Foulkes estimate = -490.22963764 Ry estimated scf accuracy < 3.90402325 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-03, avg # of iterations = 1.2 total cpu time spent up to now is 56.9 secs total energy = -489.75032808 Ry Harris-Foulkes estimate = -489.82736364 Ry estimated scf accuracy < 0.19898105 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 7.6 total cpu time spent up to now is 75.0 secs total energy = -489.91519192 Ry Harris-Foulkes estimate = -489.95793330 Ry estimated scf accuracy < 0.32316940 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 1.4 total cpu time spent up to now is 82.5 secs total energy = -489.89293062 Ry Harris-Foulkes estimate = -489.92530435 Ry estimated scf accuracy < 0.15816699 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.0 secs total energy = -489.89385598 Ry Harris-Foulkes estimate = -489.90339433 Ry estimated scf accuracy < 0.02844034 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 2.84E-05, avg # of iterations = 9.7 total cpu time spent up to now is 107.4 secs total energy = -489.90902891 Ry Harris-Foulkes estimate = -489.91616517 Ry estimated scf accuracy < 0.03301324 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 1.6 total cpu time spent up to now is 114.8 secs total energy = -489.90827106 Ry Harris-Foulkes estimate = -489.91058923 Ry estimated scf accuracy < 0.00873630 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.74E-06, avg # of iterations = 8.5 total cpu time spent up to now is 128.7 secs total energy = -489.91023770 Ry Harris-Foulkes estimate = -489.91035167 Ry estimated scf accuracy < 0.00030757 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.08E-07, avg # of iterations = 9.8 total cpu time spent up to now is 146.8 secs total energy = -489.91056974 Ry Harris-Foulkes estimate = -489.91057645 Ry estimated scf accuracy < 0.00007061 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.06E-08, avg # of iterations = 5.4 total cpu time spent up to now is 156.6 secs total energy = -489.91055440 Ry Harris-Foulkes estimate = -489.91057447 Ry estimated scf accuracy < 0.00005292 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-08, avg # of iterations = 4.3 total cpu time spent up to now is 167.4 secs total energy = -489.91056846 Ry Harris-Foulkes estimate = -489.91056927 Ry estimated scf accuracy < 0.00000355 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 7.9 total cpu time spent up to now is 186.1 secs total energy = -489.91057025 Ry Harris-Foulkes estimate = -489.91057057 Ry estimated scf accuracy < 0.00000094 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-10, avg # of iterations = 2.6 total cpu time spent up to now is 194.7 secs total energy = -489.91057043 Ry Harris-Foulkes estimate = -489.91057043 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 9.6 total cpu time spent up to now is 214.2 secs total energy = -489.91057047 Ry Harris-Foulkes estimate = -489.91057048 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 1.9 total cpu time spent up to now is 221.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12689 PWs) bands (ev): 3.8403 3.8403 5.9186 5.9186 5.9569 5.9569 5.9666 5.9666 6.2464 6.2464 6.3275 6.3275 6.3411 6.3411 6.4484 6.4484 6.4706 6.4706 6.5291 6.5291 6.7070 6.7070 6.7080 6.7080 6.7273 6.7273 6.7315 6.7315 6.8882 6.8882 7.0160 7.0160 7.0968 7.0968 7.2703 7.2703 7.3161 7.3161 7.3268 7.3268 7.5136 7.5136 7.5147 7.5147 7.6004 7.6004 7.7970 7.7970 7.8656 7.8656 8.0021 8.0021 8.0641 8.0641 8.0820 8.0820 8.0988 8.0988 8.1895 8.1895 8.3707 8.3707 8.4124 8.4124 8.5522 8.5522 8.5564 8.5564 8.7461 8.7461 8.7838 8.7838 9.0984 9.0984 9.7924 9.7924 9.8451 9.8451 9.8501 9.8501 10.1139 10.1139 10.2834 10.2834 10.3451 10.3451 10.5052 10.5052 10.5186 10.5186 10.5519 10.5519 10.8898 10.8898 10.9073 10.9073 10.9251 10.9251 11.0232 11.0232 11.2113 11.2113 11.3445 11.3445 11.5166 11.5166 11.5478 11.5478 11.6463 11.6463 11.7775 11.7775 11.7943 11.7943 12.2711 12.2711 12.3217 12.3219 12.4545 12.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3035 ( 12689 PWs) bands (ev): 4.1131 4.1131 6.0001 6.0001 6.0501 6.0501 6.1109 6.1109 6.2075 6.2075 6.2219 6.2219 6.3576 6.3576 6.4717 6.4717 6.5297 6.5297 6.5800 6.5800 6.5934 6.5934 6.7132 6.7132 6.7238 6.7238 6.7728 6.7728 6.8909 6.8909 6.9786 6.9786 7.1164 7.1164 7.1791 7.1791 7.3619 7.3619 7.4786 7.4786 7.5023 7.5023 7.5339 7.5339 7.5419 7.5419 7.6784 7.6784 7.6839 7.6839 7.7999 7.7999 7.9995 7.9995 8.0087 8.0087 8.0734 8.0734 8.1848 8.1848 8.4106 8.4106 8.4697 8.4697 8.5410 8.5410 8.6588 8.6588 8.6862 8.6862 8.8065 8.8065 9.4818 9.4818 9.7108 9.7108 9.8884 9.8884 9.9043 9.9043 10.0088 10.0088 10.1246 10.1246 10.3475 10.3475 10.4970 10.4970 10.6865 10.6865 10.7441 10.7441 10.9486 10.9486 11.0146 11.0146 11.0154 11.0154 11.1473 11.1473 11.2921 11.2921 11.3373 11.3373 11.4869 11.4869 11.5652 11.5652 11.6865 11.6865 12.1810 12.1810 12.2436 12.2436 12.2566 12.2566 12.3295 12.3298 12.3835 12.3846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9967 0.9967 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6069 ( 12677 PWs) bands (ev): 4.8467 4.8467 5.7495 5.7495 6.0737 6.0737 6.1428 6.1428 6.2324 6.2324 6.2770 6.2770 6.4220 6.4220 6.5213 6.5213 6.5418 6.5418 6.5583 6.5583 6.5978 6.5978 6.6177 6.6177 6.7989 6.7989 6.8100 6.8100 6.9982 6.9982 7.1134 7.1134 7.1445 7.1445 7.1491 7.1491 7.2584 7.2584 7.2691 7.2691 7.3778 7.3778 7.4560 7.4560 7.5748 7.5748 7.6756 7.6756 7.8508 7.8508 7.9098 7.9098 7.9465 7.9465 8.0010 8.0010 8.0574 8.0574 8.0717 8.0717 8.2041 8.2041 8.2536 8.2536 8.3477 8.3477 8.4413 8.4413 8.6915 8.6915 8.7556 8.7556 9.3861 9.3861 9.4438 9.4438 9.8290 9.8290 9.9679 9.9679 10.3651 10.3651 10.5896 10.5896 10.6857 10.6857 10.7902 10.7902 10.9575 10.9575 11.0629 11.0629 11.1300 11.1300 11.1523 11.1523 11.1968 11.1968 11.3890 11.3890 11.4318 11.4318 11.6034 11.6034 11.7904 11.7904 11.8427 11.8427 11.8560 11.8560 11.9695 11.9695 12.2456 12.2456 12.3671 12.3672 12.4585 12.4586 12.5010 12.5011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8725 0.8725 0.2269 0.2269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12690 PWs) bands (ev): 4.0836 4.0836 5.5917 5.5917 5.8378 5.8378 6.0761 6.0761 6.1838 6.1838 6.3002 6.3002 6.3557 6.3557 6.3740 6.3740 6.5026 6.5026 6.5903 6.5903 6.6065 6.6065 6.6820 6.6820 6.7592 6.7592 6.7894 6.7894 6.8812 6.8812 7.0324 7.0324 7.1293 7.1293 7.1523 7.1523 7.3411 7.3411 7.3901 7.3901 7.4372 7.4372 7.6043 7.6043 7.6423 7.6423 7.7157 7.7157 7.8784 7.8784 7.9688 7.9688 8.0361 8.0361 8.0769 8.0769 8.1521 8.1521 8.1854 8.1854 8.2956 8.2956 8.3779 8.3779 8.4684 8.4684 8.5603 8.5603 8.6207 8.6207 8.8090 8.8090 8.9219 8.9219 9.7907 9.7907 9.9046 9.9046 10.0207 10.0207 10.1279 10.1279 10.2040 10.2040 10.3016 10.3016 10.5150 10.5150 10.5640 10.5640 10.6374 10.6374 10.8505 10.8505 11.0091 11.0091 11.0695 11.0695 11.1943 11.1943 11.3681 11.3681 11.4882 11.4882 11.5661 11.5661 11.7646 11.7646 11.8240 11.8240 11.8858 11.8858 12.0955 12.0955 12.1585 12.1585 12.2962 12.2962 12.3682 12.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3035 ( 12697 PWs) bands (ev): 4.3468 4.3468 5.7588 5.7588 5.9781 5.9781 6.1209 6.1209 6.1832 6.1832 6.2762 6.2762 6.3600 6.3600 6.4078 6.4078 6.4902 6.4902 6.5464 6.5464 6.5705 6.5705 6.6430 6.6430 6.7300 6.7300 6.7714 6.7714 6.8762 6.8762 6.9954 6.9954 7.0860 7.0860 7.1487 7.1487 7.3655 7.3655 7.3910 7.3910 7.4987 7.4987 7.5402 7.5402 7.6858 7.6858 7.7098 7.7098 7.7950 7.7950 7.8855 7.8855 7.9585 7.9585 8.0012 8.0012 8.1106 8.1106 8.1492 8.1492 8.3350 8.3350 8.4737 8.4737 8.5271 8.5271 8.5882 8.5882 8.6809 8.6809 8.8448 8.8448 9.1328 9.1328 9.6163 9.6163 9.7516 9.7516 9.8478 9.8478 10.1698 10.1698 10.2903 10.2903 10.4465 10.4465 10.5386 10.5386 10.6622 10.6622 10.7085 10.7085 10.9522 10.9522 11.1111 11.1111 11.2272 11.2272 11.2862 11.2862 11.3912 11.3912 11.4883 11.4883 11.6022 11.6022 11.6734 11.6734 11.8344 11.8344 12.1094 12.1094 12.2816 12.2816 12.3112 12.3112 12.3672 12.3672 12.4221 12.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8528 0.8528 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6069 ( 12686 PWs) bands (ev): 5.0436 5.0436 5.8503 5.8503 6.0391 6.0391 6.1149 6.1149 6.2003 6.2003 6.2747 6.2747 6.3684 6.3684 6.4330 6.4330 6.4794 6.4794 6.5398 6.5398 6.5593 6.5593 6.6224 6.6224 6.7134 6.7134 6.7645 6.7645 6.9149 6.9149 7.0067 7.0067 7.1177 7.1177 7.1849 7.1849 7.3265 7.3265 7.3673 7.3673 7.4148 7.4148 7.4621 7.4621 7.6379 7.6379 7.6890 7.6890 7.8098 7.8098 7.8205 7.8205 7.9537 7.9537 8.0009 8.0009 8.0730 8.0730 8.1120 8.1120 8.2324 8.2324 8.3323 8.3323 8.3831 8.3831 8.4688 8.4688 8.6890 8.6890 8.7689 8.7689 9.1908 9.1908 9.4521 9.4521 9.6111 9.6111 9.8229 9.8229 10.3491 10.3491 10.5221 10.5221 10.6981 10.6981 10.9420 10.9420 10.9674 10.9674 11.0299 11.0299 11.1167 11.1167 11.2703 11.2703 11.3477 11.3477 11.4076 11.4076 11.5761 11.5761 11.7019 11.7019 11.7860 11.7860 11.9240 11.9240 12.0138 12.0139 12.0952 12.0952 12.1766 12.1766 12.3107 12.3107 12.5079 12.5080 12.6172 12.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.6346 0.6346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12708 PWs) bands (ev): 4.6029 4.6029 4.9431 4.9431 5.7711 5.7711 6.0772 6.0772 6.1853 6.1853 6.3312 6.3312 6.3411 6.3411 6.3826 6.3826 6.4947 6.4947 6.5141 6.5141 6.6719 6.6719 6.7147 6.7147 6.8023 6.8023 6.8223 6.8223 6.8840 6.8840 6.9084 6.9084 7.1634 7.1634 7.2524 7.2524 7.2664 7.2664 7.4178 7.4178 7.5520 7.5520 7.5917 7.5917 7.6636 7.6636 7.6643 7.6643 7.8186 7.8186 7.8856 7.8856 7.9550 7.9550 7.9905 7.9905 8.1202 8.1202 8.1387 8.1387 8.3102 8.3102 8.3304 8.3304 8.3735 8.3735 8.5031 8.5031 8.6161 8.6161 8.7188 8.7188 9.0885 9.0885 9.7954 9.7954 9.9971 9.9971 10.0782 10.0782 10.1747 10.1747 10.2592 10.2592 10.2952 10.2952 10.3339 10.3339 10.7001 10.7001 10.7801 10.7801 10.8622 10.8622 10.9117 10.9117 11.2247 11.2247 11.3754 11.3754 11.4978 11.4978 11.6094 11.6094 11.7927 11.7927 11.8988 11.8988 11.9602 11.9602 12.0047 12.0047 12.1165 12.1165 12.1915 12.1915 12.3318 12.3318 12.4513 12.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9489 0.9489 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3035 ( 12694 PWs) bands (ev): 4.8443 4.8443 5.1585 5.1585 5.9337 5.9337 6.1326 6.1326 6.2275 6.2275 6.2965 6.2965 6.3519 6.3519 6.4250 6.4250 6.4438 6.4438 6.4566 6.4566 6.5285 6.5285 6.6640 6.6640 6.7139 6.7139 6.8160 6.8160 6.8604 6.8604 6.9592 6.9592 7.0745 7.0745 7.1786 7.1786 7.3104 7.3104 7.4314 7.4314 7.5011 7.5011 7.6208 7.6208 7.6984 7.6984 7.7226 7.7226 7.8041 7.8041 7.9105 7.9105 7.9221 7.9221 8.0093 8.0093 8.0680 8.0680 8.1459 8.1459 8.2771 8.2771 8.3762 8.3762 8.5021 8.5021 8.5452 8.5452 8.6975 8.6975 8.9077 8.9077 9.1323 9.1323 9.6238 9.6238 9.6672 9.6672 9.7599 9.7599 10.1324 10.1324 10.2856 10.2856 10.5359 10.5359 10.5651 10.5651 10.6152 10.6152 10.9534 10.9534 11.0522 11.0522 11.1289 11.1289 11.1974 11.1974 11.3147 11.3147 11.5681 11.5681 11.6383 11.6383 11.7412 11.7412 11.8080 11.8080 11.9072 11.9072 11.9840 11.9840 12.3187 12.3187 12.3584 12.3584 12.4416 12.4416 12.4786 12.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6069 ( 12676 PWs) bands (ev): 5.4602 5.4602 5.6548 5.6548 6.0426 6.0426 6.0831 6.0831 6.1885 6.1885 6.2047 6.2047 6.3607 6.3607 6.3916 6.3916 6.4564 6.4564 6.5085 6.5085 6.5572 6.5572 6.6181 6.6181 6.6345 6.6345 6.7565 6.7565 6.7728 6.7728 6.8804 6.8804 7.1277 7.1277 7.1705 7.1705 7.3440 7.3440 7.4457 7.4457 7.5213 7.5213 7.5448 7.5448 7.6086 7.6086 7.6209 7.6209 7.7351 7.7351 7.8647 7.8647 7.9747 7.9747 8.0298 8.0298 8.0929 8.0929 8.2010 8.2010 8.2387 8.2387 8.3374 8.3374 8.4522 8.4522 8.5055 8.5055 8.5822 8.5822 8.7607 8.7607 9.0954 9.0954 9.4497 9.4497 9.5993 9.5993 9.7638 9.7638 10.0876 10.0876 10.3399 10.3399 10.7405 10.7405 10.9033 10.9033 11.0342 11.0342 11.0872 11.0872 11.2069 11.2069 11.3560 11.3560 11.5395 11.5395 11.5943 11.5943 11.7059 11.7059 11.7203 11.7203 11.8661 11.8661 11.9358 11.9358 11.9911 11.9911 12.0975 12.0975 12.1765 12.1765 12.2960 12.2960 12.6225 12.6226 12.6905 12.6906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9872 0.9872 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12703 PWs) bands (ev): 4.5197 4.5197 5.1964 5.1964 5.5281 5.5281 6.0944 6.0944 6.1122 6.1122 6.3203 6.3203 6.3868 6.3868 6.4684 6.4684 6.4965 6.4965 6.6122 6.6122 6.6525 6.6525 6.6925 6.6925 6.7788 6.7788 6.8262 6.8262 6.8410 6.8410 6.9115 6.9115 7.0916 7.0916 7.2733 7.2733 7.3848 7.3848 7.4679 7.4679 7.4876 7.4876 7.5821 7.5821 7.6479 7.6479 7.7186 7.7186 7.7877 7.7877 7.9015 7.9015 7.9686 7.9686 8.0169 8.0169 8.0945 8.0945 8.1657 8.1657 8.1718 8.1718 8.2868 8.2868 8.3546 8.3546 8.4642 8.4642 8.5727 8.5727 8.6519 8.6519 9.4447 9.4447 9.8336 9.8336 9.9175 9.9175 10.0754 10.0754 10.1899 10.1899 10.2444 10.2444 10.3361 10.3361 10.4860 10.4860 10.7079 10.7079 10.7428 10.7428 10.8243 10.8243 10.9002 10.9002 11.1620 11.1620 11.3123 11.3123 11.4284 11.4284 11.5219 11.5219 11.6860 11.6860 11.9619 11.9619 12.0631 12.0631 12.0883 12.0883 12.1946 12.1946 12.2371 12.2371 12.2573 12.2573 12.3306 12.3306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2736 0.2736 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3035 ( 12690 PWs) bands (ev): 4.7632 4.7632 5.3966 5.3966 5.7035 5.7035 6.1470 6.1470 6.1810 6.1810 6.3087 6.3087 6.3784 6.3784 6.4093 6.4093 6.5024 6.5024 6.5398 6.5398 6.5641 6.5641 6.6487 6.6487 6.6980 6.6980 6.7558 6.7558 6.8498 6.8498 6.8994 6.8994 7.1051 7.1051 7.2148 7.2148 7.3687 7.3687 7.4068 7.4068 7.5230 7.5230 7.5741 7.5741 7.6888 7.6888 7.7438 7.7438 7.8051 7.8051 7.8702 7.8702 7.9251 7.9251 8.0028 8.0028 8.0769 8.0769 8.1060 8.1060 8.2350 8.2350 8.4007 8.4007 8.4872 8.4872 8.5168 8.5168 8.6833 8.6833 8.8975 8.8975 9.4352 9.4352 9.5111 9.5111 9.6613 9.6613 9.8732 9.8732 10.0491 10.0491 10.3383 10.3383 10.4109 10.4109 10.5775 10.5775 10.7161 10.7161 10.9856 10.9856 11.0478 11.0478 11.0895 11.0895 11.1987 11.1987 11.3154 11.3154 11.3822 11.3822 11.5531 11.5531 11.7234 11.7234 11.8207 11.8207 11.9787 11.9787 12.1193 12.1193 12.2758 12.2758 12.3875 12.3875 12.4328 12.4329 12.4894 12.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9183 0.9183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6069 ( 12666 PWs) bands (ev): 5.3830 5.3830 5.8305 5.8305 6.0109 6.0109 6.0506 6.0506 6.1286 6.1286 6.2446 6.2446 6.3394 6.3394 6.4106 6.4106 6.4425 6.4425 6.5016 6.5016 6.5588 6.5588 6.6215 6.6215 6.6443 6.6443 6.7642 6.7642 6.8401 6.8401 6.9459 6.9459 6.9657 6.9657 7.0774 7.0774 7.3887 7.3887 7.4800 7.4800 7.5010 7.5010 7.5443 7.5443 7.6014 7.6014 7.6420 7.6420 7.7769 7.7769 7.9064 7.9064 7.9388 7.9388 8.0005 8.0005 8.0683 8.0683 8.1771 8.1771 8.2722 8.2722 8.3137 8.3137 8.4595 8.4595 8.5276 8.5276 8.6297 8.6297 8.7763 8.7763 9.0405 9.0405 9.5382 9.5382 9.6400 9.6400 9.7516 9.7516 9.9521 9.9521 10.3551 10.3551 10.6672 10.6672 11.0234 11.0234 11.0693 11.0693 11.1341 11.1341 11.2416 11.2416 11.3255 11.3255 11.4163 11.4163 11.5481 11.5481 11.7155 11.7155 11.7429 11.7429 11.8899 11.8899 11.9603 11.9603 12.0381 12.0381 12.0719 12.0719 12.2615 12.2615 12.3277 12.3277 12.4675 12.4676 12.6233 12.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.4774 0.4774 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4151 ev ! total energy = -489.91057046 Ry Harris-Foulkes estimate = -489.91057047 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.50232352 Ry hartree contribution = 79.19008425 Ry xc contribution = -207.12602331 Ry ewald contribution = -381.47612194 Ry smearing contrib. (-TS) = -0.00083299 Ry convergence has been achieved in 17 iterations Writing output data file Zr5Pt3.save init_run : 6.71s CPU 6.95s WALL ( 1 calls) electrons : 209.48s CPU 212.35s WALL ( 1 calls) Called by init_run: wfcinit : 6.18s CPU 6.33s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 185.32s CPU 186.68s WALL ( 17 calls) sum_band : 21.60s CPU 22.29s WALL ( 17 calls) v_of_rho : 0.32s CPU 0.32s WALL ( 18 calls) v_h : 0.03s CPU 0.03s WALL ( 18 calls) v_xc : 0.28s CPU 0.28s WALL ( 18 calls) newd : 1.90s CPU 2.70s WALL ( 18 calls) mix_rho : 0.17s CPU 0.17s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.24s WALL ( 420 calls) cegterg : 180.98s CPU 182.25s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.53s WALL ( 204 calls) addusdens : 1.00s CPU 1.55s WALL ( 17 calls) Called by *egterg: h_psi : 111.24s CPU 112.35s WALL ( 1255 calls) s_psi : 5.38s CPU 5.32s WALL ( 1255 calls) g_psi : 0.13s CPU 0.12s WALL ( 1039 calls) cdiaghg : 51.64s CPU 51.90s WALL ( 1243 calls) cegterg:over : 7.68s CPU 7.66s WALL ( 1039 calls) cegterg:upda : 4.40s CPU 4.39s WALL ( 1039 calls) cegterg:last : 2.54s CPU 2.54s WALL ( 265 calls) cdiaghg:chol : 1.98s CPU 1.97s WALL ( 1243 calls) cdiaghg:inve : 1.42s CPU 1.49s WALL ( 1243 calls) cdiaghg:para : 3.66s CPU 3.67s WALL ( 2486 calls) Called by h_psi: h_psi:vloc : 96.27s CPU 97.24s WALL ( 1255 calls) h_psi:vnl : 14.81s CPU 14.92s WALL ( 1255 calls) add_vuspsi : 6.88s CPU 6.83s WALL ( 1255 calls) General routines calbec : 10.17s CPU 10.34s WALL ( 1459 calls) fft : 0.90s CPU 0.87s WALL ( 542 calls) ffts : 0.10s CPU 0.12s WALL ( 140 calls) fftw : 108.01s CPU 109.26s WALL ( 365664 calls) interpolate : 0.30s CPU 0.30s WALL ( 140 calls) Parallel routines fft_scatter : 78.66s CPU 79.81s WALL ( 366346 calls) PWSCF : 3m42.46s CPU 3m48.21s WALL This run was terminated on: 9:25:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=