Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:43 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 25 7 3870 1201 183 Max 55 26 8 3877 1222 192 Sum 1945 913 253 139427 43717 6711 bravais-lattice index = 14 lattice parameter (alat) = 8.0635 a.u. unit-cell volume = 916.2754 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 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)= 8.063461 celldm(2)= 1.000000 celldm(3)= 2.018045 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 2.018045 ) 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 0.495529 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 PseudoPot. # 3 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) Al 3.00 26.98150 Al( 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 ) ( -1.0090227 ) 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 ) ( 1.0090227 ) 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 ) ( -1.0090227 ) 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 ) ( -1.0090227 ) 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 ) ( 1.0090227 ) 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 ) ( 1.0090227 ) 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 ) ( 1.0090227 ) 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 ) ( -1.0090227 ) 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 ) ( 1.0090227 ) 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 ) ( 1.0090227 ) 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 ) ( -1.0090227 ) 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 ) ( -1.0090227 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1651763), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1651763), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1651763), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1651763), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1651763), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1651763), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1651763), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1651763), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 139427 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 43717 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 314, 64) NL pseudopotentials 0.57 Mb ( 157, 236) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3874) G-vector shells 0.01 Mb ( 1908) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.23 Mb ( 314, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.46 Mb ( 236, 2, 64) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 53.99045, renormalised to 54.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 40.0 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 7.1 secs total energy = -288.62050246 Ry Harris-Foulkes estimate = -290.78556053 Ry estimated scf accuracy < 2.66225200 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 4.4 total cpu time spent up to now is 11.7 secs total energy = -289.44947848 Ry Harris-Foulkes estimate = -293.38505112 Ry estimated scf accuracy < 10.25099305 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.1 total cpu time spent up to now is 15.2 secs total energy = -290.37309154 Ry Harris-Foulkes estimate = -290.46210128 Ry estimated scf accuracy < 0.78048748 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.2 total cpu time spent up to now is 18.1 secs total energy = -290.23025548 Ry Harris-Foulkes estimate = -290.43933188 Ry estimated scf accuracy < 0.44340688 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 4.9 total cpu time spent up to now is 22.9 secs total energy = -290.42734387 Ry Harris-Foulkes estimate = -290.52467247 Ry estimated scf accuracy < 0.52246705 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.3 secs total energy = -290.43439490 Ry Harris-Foulkes estimate = -290.45279135 Ry estimated scf accuracy < 0.10093480 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 3.2 total cpu time spent up to now is 28.1 secs total energy = -290.43119166 Ry Harris-Foulkes estimate = -290.44341311 Ry estimated scf accuracy < 0.02093279 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 4.8 total cpu time spent up to now is 33.1 secs total energy = -290.44495384 Ry Harris-Foulkes estimate = -290.46384707 Ry estimated scf accuracy < 0.07711511 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 2.4 total cpu time spent up to now is 36.1 secs total energy = -290.44930447 Ry Harris-Foulkes estimate = -290.45038020 Ry estimated scf accuracy < 0.00761406 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 1.4 total cpu time spent up to now is 38.5 secs total energy = -290.44844249 Ry Harris-Foulkes estimate = -290.44970098 Ry estimated scf accuracy < 0.00372559 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 4.6 total cpu time spent up to now is 42.9 secs total energy = -290.44995306 Ry Harris-Foulkes estimate = -290.45020482 Ry estimated scf accuracy < 0.00128366 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 1.2 total cpu time spent up to now is 45.4 secs total energy = -290.44991655 Ry Harris-Foulkes estimate = -290.45002120 Ry estimated scf accuracy < 0.00032981 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 3.7 total cpu time spent up to now is 48.8 secs total energy = -290.45001631 Ry Harris-Foulkes estimate = -290.45000851 Ry estimated scf accuracy < 0.00002222 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 4.0 total cpu time spent up to now is 53.1 secs total energy = -290.44999186 Ry Harris-Foulkes estimate = -290.45002795 Ry estimated scf accuracy < 0.00010471 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 3.6 total cpu time spent up to now is 56.9 secs total energy = -290.45000909 Ry Harris-Foulkes estimate = -290.45000995 Ry estimated scf accuracy < 0.00000247 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 2.1 total cpu time spent up to now is 60.0 secs total energy = -290.45000963 Ry Harris-Foulkes estimate = -290.45000967 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 4.4 total cpu time spent up to now is 64.5 secs total energy = -290.45000965 Ry Harris-Foulkes estimate = -290.45000974 Ry estimated scf accuracy < 0.00000037 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 3.2 total cpu time spent up to now is 67.8 secs total energy = -290.45000965 Ry Harris-Foulkes estimate = -290.45000968 Ry estimated scf accuracy < 0.00000014 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 1.0 total cpu time spent up to now is 70.2 secs total energy = -290.45000964 Ry Harris-Foulkes estimate = -290.45000966 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 3.8 total cpu time spent up to now is 73.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5479 PWs) bands (ev): 3.2937 3.2937 4.9386 4.9386 6.1934 6.1934 7.0173 7.0173 7.0415 7.0415 7.0587 7.0587 7.5134 7.5134 7.6362 7.6362 7.7138 7.7138 7.9037 7.9037 7.9148 7.9148 8.1549 8.1549 8.3058 8.3058 8.5561 8.5561 8.6724 8.6724 8.7786 8.7786 9.4663 9.4663 10.0518 10.0518 10.0663 10.0663 10.5977 10.5977 10.6083 10.6083 10.8862 10.8862 11.0688 11.0688 11.1692 11.1692 12.2040 12.2040 12.2684 12.2684 13.5112 13.5112 13.5483 13.5483 14.1240 14.1240 14.6866 14.6866 14.8258 14.8258 15.3787 15.3787 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 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 0.1652 ( 5412 PWs) bands (ev): 3.5578 3.5578 4.2721 4.2721 6.9638 6.9638 7.0988 7.0988 7.1229 7.1229 7.2828 7.2828 7.3185 7.3185 7.3916 7.3916 7.7255 7.7255 7.8660 7.8660 7.8769 7.8769 8.2931 8.2931 8.3291 8.3291 8.5816 8.5816 8.7135 8.7135 8.8232 8.8232 9.2632 9.2632 9.6368 9.6368 9.9753 9.9753 10.3649 10.3649 10.6370 10.6370 10.7143 10.7143 10.8209 10.8209 11.1183 11.1183 12.5321 12.5321 12.6646 12.6646 13.2385 13.2385 13.2783 13.2783 14.8198 14.8198 14.9092 14.9092 15.0336 15.0336 15.3467 15.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0082 0.0082 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 0.1650-0.0000 ( 5452 PWs) bands (ev): 3.5798 3.5798 5.0673 5.0673 6.3125 6.3125 6.9643 6.9643 7.1509 7.1509 7.3565 7.3565 7.4939 7.4939 7.6478 7.6478 7.7036 7.7036 7.8371 7.8371 7.9299 7.9299 8.2003 8.2003 8.3009 8.3009 8.5475 8.5475 8.8329 8.8329 8.9031 8.9031 9.5333 9.5333 10.0470 10.0470 10.3808 10.3808 10.5661 10.5661 10.6914 10.6914 10.7099 10.7099 10.9265 10.9265 11.0028 11.0028 11.7347 11.7347 12.1171 12.1171 13.3108 13.3108 13.5379 13.5379 13.7508 13.7508 14.3332 14.3332 14.8805 14.8805 15.3531 15.3543 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 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 0.1650 0.1652 ( 5448 PWs) bands (ev): 3.8345 3.8345 4.5029 4.5029 6.6974 6.6974 7.0846 7.0846 7.1886 7.1886 7.2686 7.2686 7.4062 7.4062 7.6633 7.6633 7.7940 7.7940 7.9137 7.9137 7.9390 7.9390 8.3740 8.3740 8.5019 8.5019 8.6127 8.6127 8.7623 8.7623 8.9407 8.9407 9.2977 9.2977 9.6363 9.6363 10.1286 10.1286 10.2579 10.2579 10.5567 10.5567 10.6612 10.6612 10.7622 10.7622 11.0858 11.0858 12.0895 12.0895 12.5082 12.5082 12.9158 12.9158 13.2070 13.2070 14.2499 14.2499 14.6213 14.6213 14.9087 14.9087 15.1311 15.1311 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 0.0458 0.0458 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 0.3299-0.0000 ( 5478 PWs) bands (ev): 4.3837 4.3837 5.4228 5.4228 6.6295 6.6295 6.8223 6.8223 7.0654 7.0654 7.4373 7.4373 7.5644 7.5644 7.6958 7.6958 7.8849 7.8849 8.0206 8.0206 8.2000 8.2000 8.3762 8.3762 8.5806 8.5806 8.8296 8.8296 9.0304 9.0304 9.2422 9.2422 9.5519 9.5519 9.9997 9.9997 10.1712 10.1712 10.2801 10.2801 10.3885 10.3885 10.6043 10.6043 10.7954 10.7954 11.0994 11.0994 11.3584 11.3584 11.9532 11.9532 12.8500 12.8500 12.9491 12.9491 13.3114 13.3114 13.6165 13.6165 14.1673 14.1673 14.8550 14.8550 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 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 0.3299 0.1652 ( 5454 PWs) bands (ev): 4.6076 4.6076 5.1205 5.1205 6.6356 6.6356 6.7791 6.7791 7.2955 7.2955 7.3697 7.3697 7.5166 7.5166 7.6303 7.6303 7.8104 7.8104 8.0611 8.0611 8.3861 8.3861 8.5239 8.5239 8.6908 8.6908 8.8172 8.8172 9.0520 9.0520 9.2876 9.2876 9.3705 9.3705 9.7703 9.7703 10.0843 10.0843 10.2559 10.2559 10.4290 10.4290 10.4997 10.4997 10.8558 10.8558 10.9768 10.9768 11.2625 11.2625 12.1641 12.1641 12.3494 12.3494 12.9012 12.9012 13.4410 13.4410 13.9407 13.9407 14.0297 14.0297 14.5386 14.5386 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5470 PWs) bands (ev): 5.4717 5.4717 5.9147 5.9147 6.2586 6.2586 6.8384 6.8384 7.0771 7.0771 7.3349 7.3349 7.5504 7.5504 7.7185 7.7185 8.1089 8.1089 8.1545 8.1545 8.5436 8.5436 8.8309 8.8309 8.8813 8.8813 8.9861 8.9861 9.1218 9.1218 9.3116 9.3116 9.6113 9.6113 9.8742 9.8742 10.0524 10.0524 10.1224 10.1224 10.1923 10.1923 10.5311 10.5311 10.9380 10.9380 10.9797 10.9797 11.2135 11.2135 11.7592 11.7592 12.2651 12.2651 12.3855 12.3855 13.0761 13.0761 13.3905 13.3905 13.6427 13.6427 13.7925 13.7925 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1652 ( 5481 PWs) bands (ev): 5.6316 5.6316 5.8534 5.8534 6.3757 6.3757 6.7087 6.7087 7.2244 7.2244 7.3024 7.3024 7.5656 7.5656 7.7529 7.7529 7.9176 7.9176 8.0998 8.0998 8.4368 8.4368 8.5727 8.5727 8.8402 8.8402 8.9172 8.9172 9.2553 9.2553 9.4121 9.4121 9.7006 9.7006 9.8241 9.8241 9.9627 9.9627 10.2216 10.2216 10.3049 10.3049 10.5187 10.5187 10.7912 10.7912 10.9270 10.9270 11.3084 11.3084 11.9469 11.9469 12.3169 12.3169 12.4628 12.4628 12.7300 12.7300 13.2202 13.2202 13.4316 13.4316 13.7624 13.7624 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 0.5743 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5469 PWs) bands (ev): 4.1258 4.1258 5.3142 5.3142 6.5392 6.5392 6.9864 6.9864 7.0097 7.0097 7.4169 7.4169 7.6365 7.6365 7.7521 7.7521 7.8106 7.8106 7.8505 7.8505 8.0286 8.0286 8.3223 8.3223 8.4964 8.4964 8.7342 8.7342 8.9997 8.9997 9.1344 9.1344 9.5977 9.5977 9.9738 9.9738 10.2983 10.2983 10.3651 10.3651 10.5401 10.5401 10.6660 10.6660 10.7735 10.7735 11.0646 11.0646 11.3854 11.3854 11.8527 11.8527 13.1152 13.1152 13.2579 13.2579 13.4298 13.4298 13.5408 13.5408 14.5830 14.5830 14.9782 14.9782 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 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 = 0.1429 0.2474 0.1652 ( 5462 PWs) bands (ev): 4.3606 4.3606 4.9297 4.9297 6.6509 6.6509 6.8912 6.8912 7.2432 7.2432 7.2878 7.2878 7.5281 7.5281 7.6762 7.6762 7.7968 7.7968 8.0209 8.0209 8.3072 8.3072 8.4284 8.4284 8.6787 8.6787 8.8153 8.8153 8.9139 8.9139 9.2131 9.2131 9.4125 9.4125 9.6072 9.6072 10.0993 10.0993 10.2481 10.2481 10.4630 10.4630 10.4793 10.4793 10.8416 10.8416 11.0135 11.0135 11.5565 11.5565 12.1512 12.1512 12.6094 12.6094 12.8510 12.8510 13.7431 13.7431 14.0328 14.0328 14.4422 14.4422 14.5376 14.5376 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 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 = 0.1429 0.4124-0.0000 ( 5459 PWs) bands (ev): 5.0850 5.0850 5.7672 5.7672 6.4948 6.4948 6.9119 6.9119 6.9961 6.9961 7.4517 7.4517 7.6579 7.6579 7.8353 7.8353 7.9733 7.9733 8.1750 8.1750 8.3351 8.3351 8.6290 8.6290 8.7559 8.7559 8.8942 8.8942 9.1655 9.1655 9.3693 9.3693 9.5251 9.5251 9.8087 9.8087 9.9811 9.9811 10.1920 10.1920 10.3015 10.3015 10.5581 10.5581 10.7597 10.7597 11.0417 11.0417 11.2702 11.2702 11.9628 11.9628 12.1913 12.1913 12.5394 12.5394 13.0164 13.0164 13.3723 13.3723 13.9532 13.9532 14.1496 14.1496 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1652 ( 5464 PWs) bands (ev): 5.2745 5.2745 5.6256 5.6256 6.5912 6.5912 6.8046 6.8046 7.1763 7.1763 7.2701 7.2701 7.6079 7.6079 7.8383 7.8383 7.9106 7.9106 8.1176 8.1176 8.3881 8.3881 8.6669 8.6669 8.7383 8.7383 8.9508 8.9508 9.1371 9.1371 9.3569 9.3569 9.6189 9.6189 9.7352 9.7352 9.9716 9.9716 10.1627 10.1627 10.3161 10.3161 10.4218 10.4218 10.8301 10.8301 10.9828 10.9828 11.2638 11.2638 11.7816 11.7816 12.2691 12.2691 12.4038 12.4038 13.1740 13.1740 13.4965 13.4965 13.7023 13.7023 13.8807 13.8807 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 0.9904 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5481 PWs) bands (ev): 5.9596 5.9596 6.0387 6.0387 6.2309 6.2309 6.6562 6.6562 7.2843 7.2843 7.3453 7.3453 7.5193 7.5193 7.9451 7.9451 8.1028 8.1028 8.2306 8.2306 8.3649 8.3649 8.7983 8.7983 8.9342 8.9342 8.9944 8.9944 9.0521 9.0521 9.3192 9.3192 9.5933 9.5933 9.7014 9.7014 9.8945 9.8945 10.2350 10.2350 10.3033 10.3033 10.6171 10.6171 10.7645 10.7645 11.1247 11.1247 11.4777 11.4777 11.6530 11.6530 11.7939 11.7939 11.9780 11.9780 13.0833 13.0833 13.2249 13.2249 13.5514 13.5514 13.9540 13.9540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1652 ( 5486 PWs) bands (ev): 6.0147 6.0147 6.1184 6.1184 6.3461 6.3461 6.6975 6.6975 7.1910 7.1910 7.3358 7.3358 7.5306 7.5306 7.9555 7.9555 7.9906 7.9906 8.1365 8.1365 8.4084 8.4084 8.5594 8.5594 8.7802 8.7802 8.9063 8.9063 9.2420 9.2420 9.3551 9.3551 9.6088 9.6088 9.7171 9.7171 9.9487 9.9487 10.1855 10.1855 10.3243 10.3243 10.4056 10.4056 10.7026 10.7026 10.8686 10.8686 11.5456 11.5456 11.6092 11.6092 12.2649 12.2649 12.4155 12.4155 13.0073 13.0073 13.1003 13.1003 13.3680 13.3680 13.5456 13.5456 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 0.9777 0.9777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5473 PWs) bands (ev): 5.8630 5.8630 6.2887 6.2887 6.3265 6.3265 6.7599 6.7599 7.3548 7.3548 7.4178 7.4178 7.6538 7.6538 7.7865 7.7865 8.1147 8.1147 8.2456 8.2456 8.3915 8.3915 8.7433 8.7433 8.8021 8.8021 8.9833 8.9833 9.1691 9.1691 9.2296 9.2296 9.5671 9.5671 9.6568 9.6568 9.7250 9.7250 10.1867 10.1867 10.3127 10.3127 10.6456 10.6456 10.7752 10.7752 11.0384 11.0384 11.2032 11.2032 11.6478 11.6478 11.7975 11.7975 12.2322 12.2322 12.7800 12.7800 13.2754 13.2754 13.5446 13.5446 14.0309 14.0310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1652 ( 5503 PWs) bands (ev): 5.9793 5.9793 6.2040 6.2040 6.5517 6.5517 6.8546 6.8546 7.1673 7.1673 7.3277 7.3277 7.6648 7.6648 7.9402 7.9402 8.0864 8.0864 8.2124 8.2124 8.3099 8.3099 8.5539 8.5539 8.7387 8.7387 8.8957 8.8957 9.1938 9.1938 9.3048 9.3048 9.5214 9.5214 9.6581 9.6581 9.9104 9.9104 10.0773 10.0773 10.2554 10.2554 10.3994 10.3994 10.8179 10.8179 10.9397 10.9397 10.9924 10.9924 11.2897 11.2897 12.3404 12.3404 12.7987 12.7987 12.9943 12.9943 13.2353 13.2353 13.5219 13.5219 13.6558 13.6558 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4669 ev ! total energy = -290.45000965 Ry Harris-Foulkes estimate = -290.45000965 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 24.07452074 Ry hartree contribution = 39.53598814 Ry xc contribution = -113.32644921 Ry ewald contribution = -240.73388424 Ry smearing contrib. (-TS) = -0.00018508 Ry convergence has been achieved in 20 iterations Writing output data file ZrAlPt2.save init_run : 1.86s CPU 2.02s WALL ( 1 calls) electrons : 65.94s CPU 69.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.47s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 53.50s CPU 54.19s WALL ( 20 calls) sum_band : 9.62s CPU 10.94s WALL ( 20 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.12s CPU 0.12s WALL ( 21 calls) newd : 2.62s CPU 4.05s WALL ( 21 calls) mix_rho : 0.10s CPU 0.10s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.23s WALL ( 656 calls) cegterg : 50.32s CPU 50.84s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.14s WALL ( 320 calls) addusdens : 1.32s CPU 2.57s WALL ( 20 calls) Called by *egterg: h_psi : 33.32s CPU 33.63s WALL ( 1329 calls) s_psi : 2.80s CPU 2.82s WALL ( 1329 calls) g_psi : 0.06s CPU 0.08s WALL ( 993 calls) cdiaghg : 10.36s CPU 10.41s WALL ( 1313 calls) cegterg:over : 1.81s CPU 1.86s WALL ( 993 calls) cegterg:upda : 1.34s CPU 1.42s WALL ( 993 calls) cegterg:last : 0.62s CPU 0.60s WALL ( 351 calls) cdiaghg:chol : 0.60s CPU 0.62s WALL ( 1313 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 1313 calls) cdiaghg:para : 0.66s CPU 0.69s WALL ( 2626 calls) Called by h_psi: h_psi:vloc : 26.79s CPU 27.20s WALL ( 1329 calls) h_psi:vnl : 6.44s CPU 6.33s WALL ( 1329 calls) add_vuspsi : 3.42s CPU 3.43s WALL ( 1329 calls) General routines calbec : 3.99s CPU 3.87s WALL ( 1649 calls) fft : 0.30s CPU 0.29s WALL ( 635 calls) ffts : 0.02s CPU 0.04s WALL ( 164 calls) fftw : 28.98s CPU 29.42s WALL ( 282468 calls) interpolate : 0.09s CPU 0.11s WALL ( 164 calls) Parallel routines fft_scatter : 9.23s CPU 9.40s WALL ( 283267 calls) PWSCF : 1m10.69s CPU 1m15.15s WALL This run was terminated on: 19:40:58 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=