Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:20: 8 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 53 20 5 3989 918 139 Max 54 21 6 4000 945 150 Sum 1921 733 211 143741 33621 5227 bravais-lattice index = 14 lattice parameter (alat) = 8.0238 a.u. unit-cell volume = 944.7878 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 41.0000 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)= 8.023777 celldm(2)= 1.000000 celldm(3)= 2.111870 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 2.111870 ) 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 0.473514 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 As 5.00 74.92160 As( 1.00) Pt 10.00 195.08400 Pt( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 ) ( 1.0559350 ) 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 0.1578380), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1578380), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1578380), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1578380), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1578380), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1578380), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1578380), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1578380), 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: 143741 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 33621 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 246, 60) NL pseudopotentials 0.31 Mb ( 123, 164) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4000) G-vector shells 0.01 Mb ( 1946) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.90 Mb ( 246, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.30 Mb ( 164, 2, 60) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 49.98400, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 38.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 3.2 total cpu time spent up to now is 8.4 secs total energy = -311.96837166 Ry Harris-Foulkes estimate = -312.15791657 Ry estimated scf accuracy < 0.27183065 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 3.4 total cpu time spent up to now is 11.1 secs total energy = -311.97215178 Ry Harris-Foulkes estimate = -312.26609528 Ry estimated scf accuracy < 0.69239696 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 2.9 total cpu time spent up to now is 13.3 secs total energy = -312.09834948 Ry Harris-Foulkes estimate = -312.09875296 Ry estimated scf accuracy < 0.00262116 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 8.5 total cpu time spent up to now is 17.2 secs total energy = -312.10243353 Ry Harris-Foulkes estimate = -312.10282764 Ry estimated scf accuracy < 0.00115796 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 3.4 total cpu time spent up to now is 19.2 secs total energy = -312.10249719 Ry Harris-Foulkes estimate = -312.10254025 Ry estimated scf accuracy < 0.00009843 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 3.4 total cpu time spent up to now is 21.8 secs total energy = -312.10254086 Ry Harris-Foulkes estimate = -312.10254793 Ry estimated scf accuracy < 0.00002402 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 2.1 total cpu time spent up to now is 23.7 secs total energy = -312.10254244 Ry Harris-Foulkes estimate = -312.10254327 Ry estimated scf accuracy < 0.00000236 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 3.1 total cpu time spent up to now is 26.2 secs total energy = -312.10254305 Ry Harris-Foulkes estimate = -312.10254306 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-11, avg # of iterations = 3.8 total cpu time spent up to now is 28.7 secs total energy = -312.10254306 Ry Harris-Foulkes estimate = -312.10254307 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-11, avg # of iterations = 2.6 total cpu time spent up to now is 30.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4205 PWs) bands (ev): -24.8602 -24.8602 -24.8562 -24.8562 -7.7141 -7.7141 -7.6591 -7.6591 -6.6631 -6.6631 -6.5305 -6.5305 -6.5012 -6.5012 -6.4909 -6.4909 -1.9018 -1.9018 -1.4194 -1.4194 4.5019 4.5019 4.6523 4.6523 5.0215 5.0215 5.1973 5.1973 6.0469 6.0469 6.2168 6.2168 6.6859 6.6859 7.2055 7.2055 7.3158 7.3158 7.6372 7.6372 8.0178 8.0178 8.4124 8.4124 10.9538 10.9538 11.2046 11.2046 11.4105 11.4105 11.4977 11.4977 12.2678 12.2678 12.4697 12.4697 12.4912 12.4912 13.7992 13.7994 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 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 0.0000 0.1578 ( 4186 PWs) bands (ev): -24.8592 -24.8592 -24.8572 -24.8572 -7.6994 -7.6994 -7.6719 -7.6719 -6.6331 -6.6331 -6.5669 -6.5669 -6.4986 -6.4986 -6.4935 -6.4935 -1.7832 -1.7832 -1.5424 -1.5424 4.5387 4.5387 4.6139 4.6139 5.0642 5.0642 5.1521 5.1521 6.1216 6.1216 6.2022 6.2022 6.7994 6.7994 7.0628 7.0628 7.3882 7.3882 7.5479 7.5479 8.0774 8.0774 8.2686 8.2686 11.1486 11.1486 11.3804 11.3804 11.4396 11.4396 11.6356 11.6356 11.9386 11.9386 12.1397 12.1397 12.7333 12.7333 13.4683 13.4683 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 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 0.1650-0.0000 ( 4174 PWs) bands (ev): -24.8579 -24.8579 -24.8541 -24.8541 -7.7175 -7.7175 -7.6729 -7.6729 -6.6579 -6.6579 -6.5476 -6.5476 -6.5217 -6.5217 -6.5150 -6.5150 -1.7271 -1.7271 -1.3548 -1.3548 4.5653 4.5653 4.6097 4.6097 5.0943 5.0943 5.2135 5.2135 5.9492 5.9492 6.2361 6.2361 6.8289 6.8289 7.0782 7.0782 7.2945 7.2945 7.7295 7.7295 8.0166 8.0166 8.7156 8.7156 9.7312 9.7312 10.2188 10.2188 10.9879 10.9879 11.3449 11.3449 12.0957 12.0957 12.7161 12.7161 12.9911 12.9911 13.2140 13.2140 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 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 0.1578 ( 4178 PWs) bands (ev): -24.8570 -24.8570 -24.8551 -24.8551 -7.7056 -7.7056 -7.6833 -7.6833 -6.6314 -6.6314 -6.5746 -6.5746 -6.5230 -6.5230 -6.5181 -6.5181 -1.6343 -1.6343 -1.4483 -1.4483 4.5694 4.5694 4.5926 4.5926 5.1166 5.1166 5.1778 5.1778 6.0343 6.0343 6.1749 6.1749 6.8870 6.8870 6.9876 6.9876 7.4310 7.4310 7.6277 7.6277 8.1827 8.1827 8.5406 8.5406 9.8701 9.8701 10.1219 10.1219 11.0977 11.0977 11.2772 11.2772 12.2441 12.2441 12.5518 12.5518 12.6939 12.6939 13.2074 13.2074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 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 0.3299-0.0000 ( 4194 PWs) bands (ev): -24.8527 -24.8527 -24.8494 -24.8494 -7.7291 -7.7291 -7.7057 -7.7057 -6.6524 -6.6524 -6.6171 -6.6171 -6.5592 -6.5592 -6.5285 -6.5285 -1.3163 -1.3163 -1.1817 -1.1817 4.4163 4.4163 4.6489 4.6489 5.3826 5.3826 5.5040 5.5040 5.8169 5.8169 6.1683 6.1683 6.8751 6.8751 6.9439 6.9439 7.4013 7.4013 7.7532 7.7532 8.1689 8.1689 8.4946 8.4946 8.5680 8.5680 9.3254 9.3254 9.8705 9.8705 10.2566 10.2566 12.0081 12.0081 12.3193 12.3193 13.1349 13.1349 13.9470 13.9471 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 0.9961 0.9961 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 0.1578 ( 4201 PWs) bands (ev): -24.8519 -24.8519 -24.8502 -24.8502 -7.7227 -7.7227 -7.7110 -7.7110 -6.6382 -6.6382 -6.6199 -6.6199 -6.5583 -6.5583 -6.5435 -6.5435 -1.2810 -1.2810 -1.2137 -1.2137 4.4565 4.4565 4.5690 4.5690 5.4102 5.4102 5.4705 5.4705 5.9044 5.9044 6.0694 6.0694 6.9099 6.9099 6.9423 6.9423 7.5073 7.5073 7.6797 7.6797 8.2405 8.2405 8.3985 8.3985 8.8027 8.8027 9.1984 9.1984 9.9660 9.9660 10.1573 10.1573 11.8268 11.8268 12.2255 12.2255 12.9427 12.9427 13.4306 13.4306 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 0.1848 0.1848 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 ( 4184 PWs) bands (ev): -24.8485 -24.8485 -24.8456 -24.8456 -7.7422 -7.7422 -7.7332 -7.7332 -6.6705 -6.6705 -6.6635 -6.6635 -6.5741 -6.5741 -6.5304 -6.5304 -1.0631 -1.0631 -0.9061 -0.9061 4.2704 4.2704 4.7823 4.7823 5.5966 5.5966 5.7457 5.7457 5.8759 5.8759 6.1252 6.1252 6.8167 6.8167 6.9648 6.9648 7.2255 7.2255 7.3949 7.3949 7.5711 7.5711 7.7336 7.7336 8.8267 8.8267 9.2699 9.2699 9.5177 9.5177 9.7485 9.7485 10.9803 10.9803 12.1877 12.1877 13.7576 13.7576 13.8811 13.8811 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 k = 0.0000 0.4949 0.1578 ( 4189 PWs) bands (ev): -24.8478 -24.8478 -24.8463 -24.8463 -7.7395 -7.7395 -7.7350 -7.7350 -6.6664 -6.6664 -6.6623 -6.6623 -6.5671 -6.5671 -6.5447 -6.5447 -1.0239 -1.0239 -0.9454 -0.9454 4.3835 4.3835 4.6348 4.6348 5.6628 5.6628 5.7315 5.7315 5.9077 5.9077 6.0304 6.0304 6.8674 6.8674 6.9390 6.9390 7.2658 7.2658 7.3508 7.3508 7.6169 7.6169 7.6949 7.6949 8.9609 8.9609 9.2134 9.2134 9.5767 9.5767 9.7474 9.7474 11.1055 11.1055 11.7536 11.7536 13.2608 13.2608 13.6437 13.6437 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 k = 0.1429 0.2474-0.0000 ( 4186 PWs) bands (ev): -24.8541 -24.8541 -24.8507 -24.8507 -7.7252 -7.7252 -7.6961 -7.6961 -6.6510 -6.6510 -6.5945 -6.5945 -6.5510 -6.5510 -6.5312 -6.5312 -1.4315 -1.4315 -1.2357 -1.2357 4.4662 4.4662 4.6280 4.6280 5.3061 5.3061 5.4008 5.4008 5.8629 5.8629 6.2042 6.2042 6.8018 6.8018 7.0234 7.0234 7.3641 7.3641 7.7285 7.7285 8.2753 8.2753 8.6610 8.6610 9.0129 9.0129 9.1856 9.1856 9.8861 9.8861 10.5216 10.5216 12.3582 12.3582 12.7130 12.7130 13.0549 13.0549 13.7305 13.7305 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 0.9877 0.9877 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 0.1578 ( 4189 PWs) bands (ev): -24.8533 -24.8533 -24.8516 -24.8516 -7.7173 -7.7173 -7.7028 -7.7028 -6.6319 -6.6319 -6.6011 -6.6011 -6.5527 -6.5527 -6.5451 -6.5451 -1.3813 -1.3813 -1.2831 -1.2831 4.4930 4.4930 4.5719 4.5719 5.3189 5.3189 5.3658 5.3658 5.9437 5.9437 6.1185 6.1185 6.8432 6.8432 6.9909 6.9909 7.4937 7.4937 7.6719 7.6719 8.4652 8.4652 8.7046 8.7046 8.9687 8.9687 9.0076 9.0076 9.9365 9.9365 10.5339 10.5339 12.0678 12.0678 12.7057 12.7057 13.0599 13.0599 13.4630 13.4632 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 0.6649 0.6649 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 ( 4195 PWs) bands (ev): -24.8495 -24.8495 -24.8465 -24.8465 -7.7383 -7.7383 -7.7254 -7.7254 -6.6534 -6.6534 -6.6487 -6.6487 -6.5833 -6.5833 -6.5397 -6.5397 -1.0794 -1.0794 -1.0138 -1.0138 4.3581 4.3581 4.6652 4.6652 5.6636 5.6636 5.7285 5.7285 5.8627 5.8627 6.1212 6.1212 6.7014 6.7014 7.0626 7.0626 7.3398 7.3398 7.5245 7.5245 7.6347 7.6347 7.7975 7.7975 8.8243 8.8243 9.0676 9.0676 9.4109 9.4109 9.7440 9.7440 11.4885 11.4885 12.8419 12.8419 13.3299 13.3299 13.7673 13.7673 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 k = 0.1429 0.4124 0.1578 ( 4188 PWs) bands (ev): -24.8487 -24.8487 -24.8472 -24.8472 -7.7346 -7.7346 -7.7282 -7.7282 -6.6485 -6.6485 -6.6454 -6.6454 -6.5781 -6.5781 -6.5552 -6.5552 -1.0651 -1.0651 -1.0261 -1.0261 4.4278 4.4278 4.5803 4.5803 5.6577 5.6577 5.7017 5.7017 5.9049 5.9049 6.0861 6.0861 6.7250 6.7250 7.0425 7.0425 7.4009 7.4009 7.5250 7.5250 7.6644 7.6644 7.7569 7.7569 8.8131 8.8131 9.2226 9.2226 9.4271 9.4271 9.7135 9.7135 11.4404 11.4404 12.0344 12.0344 13.6750 13.6750 13.8306 13.8306 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 k = 0.1429 0.5774-0.0000 ( 4188 PWs) bands (ev): -24.8474 -24.8474 -24.8445 -24.8445 -7.7453 -7.7453 -7.7386 -7.7386 -6.6752 -6.6752 -6.6589 -6.6589 -6.5889 -6.5889 -6.5430 -6.5430 -0.9804 -0.9804 -0.8322 -0.8322 4.3591 4.3591 4.7298 4.7298 5.6378 5.6378 5.7976 5.7976 6.0437 6.0437 6.1936 6.1936 6.6989 6.6989 6.9095 6.9095 7.0242 7.0242 7.3142 7.3142 7.5162 7.5162 7.6767 7.6767 8.3172 8.3172 8.8580 8.8580 9.6745 9.6745 9.9266 9.9266 10.9429 10.9429 12.6983 12.6983 13.1544 13.1544 14.1742 14.1742 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 0.8048 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1578 ( 4187 PWs) bands (ev): -24.8467 -24.8467 -24.8453 -24.8453 -7.7433 -7.7433 -7.7398 -7.7398 -6.6691 -6.6691 -6.6602 -6.6602 -6.5810 -6.5810 -6.5573 -6.5573 -0.9462 -0.9462 -0.8669 -0.8669 4.4513 4.4513 4.6377 4.6377 5.6724 5.6724 5.7553 5.7553 6.0631 6.0631 6.1452 6.1452 6.7014 6.7014 6.9818 6.9818 7.0264 7.0264 7.2457 7.2457 7.5326 7.5326 7.6760 7.6760 8.3347 8.3347 8.8293 8.8293 9.8003 9.8003 10.0073 10.0073 11.0285 11.0285 11.7519 11.7519 13.8752 13.8752 14.0785 14.0785 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 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4192 PWs) bands (ev): -24.8469 -24.8469 -24.8441 -24.8441 -7.7460 -7.7460 -7.7394 -7.7394 -6.6709 -6.6709 -6.6433 -6.6433 -6.6106 -6.6106 -6.5570 -6.5570 -0.9065 -0.9065 -0.8367 -0.8367 4.5200 4.5200 4.6228 4.6228 5.7318 5.7318 5.7575 5.7575 6.1805 6.1805 6.3249 6.3249 6.5385 6.5385 6.7736 6.7736 7.0452 7.0452 7.2804 7.2804 7.4299 7.4299 7.6688 7.6688 7.9866 7.9866 8.5734 8.5734 9.6457 9.6457 10.0444 10.0444 11.4650 11.4650 12.3963 12.3963 13.5369 13.5369 13.6216 13.6216 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1578 ( 4173 PWs) bands (ev): -24.8462 -24.8462 -24.8448 -24.8448 -7.7441 -7.7441 -7.7406 -7.7406 -6.6629 -6.6629 -6.6481 -6.6481 -6.6001 -6.6001 -6.5723 -6.5723 -0.8983 -0.8983 -0.8439 -0.8439 4.5416 4.5416 4.6069 4.6069 5.7263 5.7263 5.7390 5.7390 6.2278 6.2278 6.3056 6.3056 6.5290 6.5290 6.8691 6.8691 7.0236 7.0236 7.1755 7.1755 7.4119 7.4119 7.6770 7.6770 7.9981 7.9981 8.5573 8.5573 9.8551 9.8551 10.1647 10.1647 11.2660 11.2660 11.7001 11.7001 13.9924 13.9924 14.3444 14.3444 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9458 ev ! total energy = -312.10254306 Ry Harris-Foulkes estimate = -312.10254306 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -17.15784058 Ry hartree contribution = 40.55132421 Ry xc contribution = -107.46755787 Ry ewald contribution = -228.02822284 Ry smearing contrib. (-TS) = -0.00024599 Ry convergence has been achieved in 10 iterations Writing output data file SrAsPt.save init_run : 1.12s CPU 1.25s WALL ( 1 calls) electrons : 25.42s CPU 27.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 20.08s CPU 20.53s WALL ( 11 calls) sum_band : 3.97s CPU 4.65s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 1.30s CPU 2.07s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 368 calls) cegterg : 19.14s CPU 19.52s WALL ( 176 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.79s WALL ( 176 calls) addusdens : 0.93s CPU 1.58s WALL ( 11 calls) Called by *egterg: h_psi : 11.15s CPU 11.39s WALL ( 856 calls) s_psi : 0.91s CPU 0.91s WALL ( 856 calls) g_psi : 0.03s CPU 0.03s WALL ( 664 calls) cdiaghg : 5.57s CPU 5.72s WALL ( 824 calls) cegterg:over : 0.75s CPU 0.68s WALL ( 664 calls) cegterg:upda : 0.62s CPU 0.61s WALL ( 664 calls) cegterg:last : 0.22s CPU 0.23s WALL ( 190 calls) cdiaghg:chol : 0.30s CPU 0.34s WALL ( 824 calls) cdiaghg:inve : 0.19s CPU 0.20s WALL ( 824 calls) cdiaghg:para : 0.34s CPU 0.35s WALL ( 1648 calls) Called by h_psi: h_psi:vloc : 9.08s CPU 9.22s WALL ( 856 calls) h_psi:vnl : 2.04s CPU 2.13s WALL ( 856 calls) add_vuspsi : 1.10s CPU 1.10s WALL ( 856 calls) General routines calbec : 1.25s CPU 1.34s WALL ( 1032 calls) fft : 0.22s CPU 0.21s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 9.48s CPU 9.60s WALL ( 144964 calls) interpolate : 0.06s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 3.81s CPU 3.96s WALL ( 145387 calls) PWSCF : 29.51s CPU 32.74s WALL This run was terminated on: 13:20:40 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=