Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:35:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 101 38 10 9723 2252 310 Max 102 39 11 9734 2285 319 Sum 7337 2769 749 700511 163113 22649 bravais-lattice index = 14 lattice parameter (alat) = 14.5830 a.u. unit-cell volume = 4603.1029 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 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)= 14.583015 celldm(2)= 1.000000 celldm(3)= 1.484256 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.484256 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.673738 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 K 9.00 39.09830 K( 1.00) I 7.00 126.90450 I( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7421278 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7421278 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7421278 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7421278 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7421278 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7421278 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7421278 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7421278 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2245795), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2245795), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2245795), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 700511 G-vectors FFT dimensions: ( 100, 100, 144) Smooth grid: 163113 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 592, 168) NL pseudopotentials 2.76 Mb ( 296, 612) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.07 Mb ( 9728) G-vector shells 0.03 Mb ( 4470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.07 Mb ( 592, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 3.14 Mb ( 612, 2, 168) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 139.92337, renormalised to 140.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 84.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 5.5 total cpu time spent up to now is 26.7 secs total energy = -766.35522630 Ry Harris-Foulkes estimate = -767.25779584 Ry estimated scf accuracy < 1.15593703 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-04, avg # of iterations = 5.5 total cpu time spent up to now is 39.6 secs total energy = -766.13050615 Ry Harris-Foulkes estimate = -768.43060336 Ry estimated scf accuracy < 6.66400226 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-04, avg # of iterations = 3.7 total cpu time spent up to now is 50.3 secs total energy = -767.06077151 Ry Harris-Foulkes estimate = -767.07317029 Ry estimated scf accuracy < 0.02544090 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 11.7 total cpu time spent up to now is 67.1 secs total energy = -767.06846694 Ry Harris-Foulkes estimate = -767.06947650 Ry estimated scf accuracy < 0.00304542 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.18E-06, avg # of iterations = 8.2 total cpu time spent up to now is 80.2 secs total energy = -767.06896463 Ry Harris-Foulkes estimate = -767.06927096 Ry estimated scf accuracy < 0.00092337 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.60E-07, avg # of iterations = 5.0 total cpu time spent up to now is 90.2 secs total energy = -767.06911516 Ry Harris-Foulkes estimate = -767.06911286 Ry estimated scf accuracy < 0.00000700 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-09, avg # of iterations = 5.2 total cpu time spent up to now is 103.8 secs total energy = -767.06911999 Ry Harris-Foulkes estimate = -767.06912052 Ry estimated scf accuracy < 0.00000253 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 112.1 secs total energy = -767.06912041 Ry Harris-Foulkes estimate = -767.06912039 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 3.0 total cpu time spent up to now is 123.6 secs total energy = -767.06912043 Ry Harris-Foulkes estimate = -767.06912043 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 132.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20325 PWs) bands (ev): -25.7060 -25.7060 -25.7059 -25.7059 -25.7056 -25.7056 -25.7055 -25.7055 -9.4027 -9.4027 -9.3865 -9.3865 -9.3825 -9.3825 -9.3741 -9.3741 -9.1744 -9.1744 -9.1378 -9.1378 -9.1232 -9.1232 -9.1157 -9.1157 -9.1139 -9.1139 -9.1093 -9.1093 -9.1056 -9.1056 -9.1055 -9.1055 -8.8760 -8.8760 -8.6044 -8.6044 -8.0360 -8.0360 -8.0300 -8.0300 -7.9995 -7.9995 -7.9528 -7.9528 -7.9356 -7.9356 -7.9341 -7.9341 -7.9126 -7.9126 -7.8414 -7.8414 -7.7955 -7.7955 -7.7629 -7.7629 -1.5644 -1.5644 -1.1708 -1.1708 -0.8172 -0.8172 -0.7852 -0.7852 -0.7747 -0.7747 -0.7690 -0.7690 -0.3099 -0.3099 -0.3063 -0.3063 -0.2858 -0.2858 -0.2240 -0.2240 0.1379 0.1379 0.2901 0.2901 0.3621 0.3621 0.4009 0.4009 0.5610 0.5610 0.6379 0.6379 0.8831 0.8831 1.0425 1.0425 1.6092 1.6092 2.0512 2.0512 2.0828 2.0828 2.0929 2.0929 2.1461 2.1461 2.3540 2.3540 2.3943 2.3943 2.4687 2.4687 2.5116 2.5116 2.6006 2.6006 2.6148 2.6148 2.7325 2.7325 2.7586 2.7586 2.7744 2.7744 3.0214 3.0214 3.0610 3.0610 3.1478 3.1478 3.3079 3.3079 3.4511 3.4511 3.6259 3.6259 3.6816 3.6816 3.6934 3.6934 3.8084 3.8084 3.8736 3.8736 4.4790 4.4790 5.5042 5.5042 5.5282 5.5282 5.5544 5.5544 6.8521 6.8521 7.5996 7.5996 7.6217 7.6217 8.4389 8.4389 8.6004 8.6004 9.0889 9.0889 9.1736 9.1736 9.2644 9.2644 9.3322 9.3323 9.4355 9.4371 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2246 ( 20364 PWs) bands (ev): -25.7060 -25.7060 -25.7060 -25.7060 -25.7056 -25.7056 -25.7055 -25.7055 -9.3953 -9.3953 -9.3853 -9.3853 -9.3833 -9.3833 -9.3809 -9.3809 -9.1642 -9.1642 -9.1333 -9.1333 -9.1321 -9.1321 -9.1214 -9.1214 -9.1201 -9.1201 -9.1136 -9.1136 -9.1114 -9.1114 -9.1077 -9.1077 -8.8056 -8.8056 -8.6747 -8.6747 -8.0487 -8.0487 -8.0169 -8.0169 -7.9589 -7.9589 -7.9523 -7.9523 -7.9321 -7.9321 -7.9297 -7.9297 -7.9182 -7.9182 -7.8677 -7.8677 -7.7873 -7.7873 -7.7710 -7.7710 -1.4403 -1.4403 -1.2064 -1.2064 -0.9126 -0.9126 -0.8466 -0.8466 -0.7809 -0.7809 -0.7728 -0.7728 -0.3152 -0.3152 -0.2984 -0.2984 -0.2882 -0.2882 -0.2640 -0.2640 0.1667 0.1667 0.2410 0.2410 0.4447 0.4447 0.5121 0.5121 0.5262 0.5262 0.7135 0.7135 0.7765 0.7765 0.9451 0.9451 1.7688 1.7688 1.9930 1.9930 2.0392 2.0392 2.0532 2.0532 2.2145 2.2145 2.3395 2.3395 2.4152 2.4152 2.4446 2.4446 2.5557 2.5557 2.5898 2.5898 2.6605 2.6605 2.6988 2.6988 2.8036 2.8036 3.0451 3.0451 3.0754 3.0754 3.1376 3.1376 3.1416 3.1416 3.2343 3.2343 3.3849 3.3849 3.5494 3.5494 3.6195 3.6195 3.6281 3.6281 3.7044 3.7044 3.7743 3.7743 4.6754 4.6754 5.2033 5.2033 5.5148 5.5148 5.5395 5.5395 7.1104 7.1104 7.8000 7.8000 7.8522 7.8522 8.0804 8.0804 8.5403 8.5403 8.9384 8.9384 8.9469 8.9470 9.2836 9.2836 9.4962 9.4962 9.5722 9.5722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333-0.0000 ( 20410 PWs) bands (ev): -25.7059 -25.7059 -25.7059 -25.7059 -25.7058 -25.7058 -25.7057 -25.7057 -9.3983 -9.3983 -9.3878 -9.3878 -9.3870 -9.3870 -9.3834 -9.3834 -9.1659 -9.1659 -9.1442 -9.1442 -9.1389 -9.1389 -9.1310 -9.1310 -9.1175 -9.1175 -9.1128 -9.1128 -9.1106 -9.1106 -9.1084 -9.1084 -8.7506 -8.7506 -8.6089 -8.6089 -8.1049 -8.1049 -8.0465 -8.0465 -8.0026 -8.0026 -7.9815 -7.9815 -7.9047 -7.9047 -7.8981 -7.8981 -7.8854 -7.8854 -7.8447 -7.8447 -7.8197 -7.8197 -7.8076 -7.8076 -1.3189 -1.3189 -1.0339 -1.0339 -0.9197 -0.9197 -0.8382 -0.8382 -0.8287 -0.8287 -0.8157 -0.8157 -0.3239 -0.3239 -0.2809 -0.2809 -0.2749 -0.2749 -0.2634 -0.2634 0.1911 0.1911 0.2525 0.2525 0.4188 0.4188 0.5234 0.5234 0.5598 0.5598 0.7980 0.7980 0.9393 0.9393 1.0950 1.0950 1.6652 1.6652 1.8951 1.8951 2.0606 2.0606 2.0914 2.0914 2.1638 2.1638 2.1789 2.1789 2.3364 2.3364 2.3735 2.3735 2.4853 2.4853 2.5873 2.5873 2.6378 2.6378 2.7683 2.7683 2.7885 2.7885 2.8889 2.8889 2.9742 2.9742 3.0409 3.0409 3.1153 3.1153 3.3061 3.3061 3.3283 3.3283 3.4315 3.4315 3.4634 3.4634 3.5189 3.5189 3.5928 3.5928 3.7196 3.7196 4.8067 4.8067 5.2015 5.2015 5.2242 5.2242 5.3350 5.3350 7.2794 7.2794 8.1261 8.1261 8.1598 8.1598 8.4136 8.4136 9.0370 9.0370 9.1618 9.1618 9.3079 9.3079 9.5660 9.5660 9.6377 9.6378 9.6862 9.6862 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3333 0.2246 ( 20415 PWs) bands (ev): -25.7059 -25.7059 -25.7059 -25.7059 -25.7057 -25.7057 -25.7057 -25.7057 -9.3948 -9.3948 -9.3890 -9.3890 -9.3864 -9.3864 -9.3847 -9.3847 -9.1596 -9.1596 -9.1472 -9.1472 -9.1344 -9.1344 -9.1285 -9.1285 -9.1207 -9.1207 -9.1164 -9.1164 -9.1149 -9.1149 -9.1145 -9.1145 -8.7125 -8.7125 -8.6413 -8.6413 -8.1267 -8.1267 -8.0970 -8.0970 -7.9427 -7.9427 -7.9373 -7.9373 -7.9033 -7.9033 -7.9002 -7.9002 -7.8905 -7.8905 -7.8674 -7.8674 -7.8184 -7.8184 -7.8119 -7.8119 -1.2479 -1.2479 -1.0935 -1.0935 -0.9179 -0.9179 -0.8532 -0.8532 -0.8319 -0.8319 -0.8296 -0.8296 -0.3144 -0.3144 -0.2963 -0.2963 -0.2520 -0.2520 -0.2373 -0.2373 0.2006 0.2006 0.2539 0.2539 0.2826 0.2826 0.3448 0.3448 0.7297 0.7297 0.8238 0.8238 1.0333 1.0333 1.1426 1.1426 1.6692 1.6692 1.7885 1.7885 2.0730 2.0730 2.1332 2.1332 2.1804 2.1804 2.2208 2.2208 2.2749 2.2749 2.3291 2.3291 2.4705 2.4705 2.5515 2.5515 2.7171 2.7171 2.8129 2.8129 2.8659 2.8659 2.9127 2.9127 2.9995 2.9995 3.0656 3.0656 3.1424 3.1424 3.2054 3.2054 3.2564 3.2564 3.3606 3.3606 3.4932 3.4932 3.5441 3.5441 3.5908 3.5908 3.6445 3.6445 4.9527 4.9527 5.1607 5.1607 5.2372 5.2372 5.2988 5.2988 7.4549 7.4549 7.9001 7.9001 8.3117 8.3117 8.6474 8.6474 8.7540 8.7540 9.1535 9.1535 9.2276 9.2276 9.4242 9.4242 9.5798 9.5799 9.6749 9.6752 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333-0.0000 ( 20399 PWs) bands (ev): -25.7059 -25.7059 -25.7058 -25.7058 -25.7058 -25.7058 -25.7057 -25.7057 -9.3985 -9.3985 -9.3927 -9.3927 -9.3901 -9.3901 -9.3895 -9.3895 -9.1656 -9.1656 -9.1578 -9.1578 -9.1447 -9.1447 -9.1403 -9.1403 -9.1171 -9.1171 -9.1157 -9.1157 -9.1075 -9.1075 -9.1055 -9.1055 -8.6604 -8.6604 -8.5835 -8.5835 -8.0701 -8.0701 -8.0317 -8.0317 -8.0021 -8.0021 -7.9768 -7.9768 -7.9721 -7.9721 -7.9425 -7.9425 -7.9207 -7.9207 -7.8686 -7.8686 -7.8164 -7.8164 -7.8025 -7.8025 -1.1842 -1.1842 -1.0782 -1.0782 -0.8938 -0.8938 -0.8702 -0.8702 -0.7822 -0.7822 -0.7681 -0.7681 -0.3111 -0.3111 -0.3024 -0.3024 -0.2517 -0.2517 -0.2394 -0.2394 0.2400 0.2400 0.2706 0.2706 0.5357 0.5357 0.6398 0.6398 0.7895 0.7895 0.8823 0.8823 0.9363 0.9363 1.0279 1.0279 1.6433 1.6433 1.7640 1.7640 2.0425 2.0425 2.0491 2.0491 2.1341 2.1341 2.2137 2.2137 2.2536 2.2536 2.3258 2.3258 2.4557 2.4557 2.5085 2.5085 2.5537 2.5537 2.6488 2.6488 2.7171 2.7171 2.8354 2.8354 2.8992 2.8992 2.9887 2.9887 3.0491 3.0491 3.1912 3.1912 3.2132 3.2132 3.2896 3.2896 3.3819 3.3819 3.5315 3.5315 3.5674 3.5674 3.7353 3.7353 4.6255 4.6255 4.6444 4.6444 5.2830 5.2830 5.4842 5.4842 7.6497 7.6497 8.1594 8.1595 8.6191 8.6191 8.7803 8.7803 9.3275 9.3275 9.3998 9.3998 9.5192 9.5192 9.6028 9.6028 9.6335 9.6336 9.9328 9.9329 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.3333 0.2246 ( 20427 PWs) bands (ev): -25.7059 -25.7059 -25.7058 -25.7058 -25.7058 -25.7058 -25.7057 -25.7057 -9.3970 -9.3970 -9.3942 -9.3942 -9.3888 -9.3888 -9.3881 -9.3881 -9.1623 -9.1623 -9.1579 -9.1579 -9.1405 -9.1405 -9.1380 -9.1380 -9.1189 -9.1189 -9.1172 -9.1172 -9.1127 -9.1127 -9.1121 -9.1121 -8.6392 -8.6392 -8.6004 -8.6004 -8.0989 -8.0989 -8.0823 -8.0823 -7.9831 -7.9831 -7.9615 -7.9615 -7.9281 -7.9281 -7.9170 -7.9170 -7.9029 -7.9029 -7.8696 -7.8696 -7.8366 -7.8366 -7.8246 -7.8246 -1.1037 -1.1037 -1.0314 -1.0314 -0.9175 -0.9175 -0.9084 -0.9084 -0.8373 -0.8373 -0.8117 -0.8117 -0.3075 -0.3075 -0.2852 -0.2852 -0.2632 -0.2632 -0.2538 -0.2538 0.2401 0.2401 0.2564 0.2564 0.5569 0.5569 0.5842 0.5842 0.7581 0.7581 0.8406 0.8406 1.0482 1.0482 1.1266 1.1266 1.6671 1.6671 1.7197 1.7197 2.0439 2.0439 2.0905 2.0905 2.1289 2.1289 2.1497 2.1497 2.1921 2.1921 2.2333 2.2333 2.4796 2.4796 2.5131 2.5131 2.6346 2.6346 2.6921 2.6921 2.7706 2.7706 2.8245 2.8245 2.9354 2.9354 3.0253 3.0253 3.0983 3.0983 3.1499 3.1499 3.2475 3.2475 3.2886 3.2886 3.4014 3.4014 3.4554 3.4554 3.5035 3.5035 3.6039 3.6039 4.7876 4.7876 4.8177 4.8177 5.2105 5.2105 5.3011 5.3011 7.7456 7.7456 7.9972 7.9972 8.7582 8.7582 8.9552 8.9552 9.2142 9.2142 9.3125 9.3125 9.4963 9.4963 9.5468 9.5469 9.7171 9.7171 9.8358 9.8358 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.1739 ev ! total energy = -767.06912043 Ry Harris-Foulkes estimate = -767.06912043 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.77042424 Ry hartree contribution = 141.19994989 Ry xc contribution = -281.99284726 Ry ewald contribution = -464.50579882 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2PtI6.save init_run : 4.12s CPU 4.46s WALL ( 1 calls) electrons : 117.73s CPU 124.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.78s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 97.12s CPU 98.65s WALL ( 11 calls) sum_band : 15.56s CPU 18.25s WALL ( 11 calls) v_of_rho : 0.27s CPU 0.29s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.26s CPU 0.27s WALL ( 11 calls) newd : 4.83s CPU 7.67s WALL ( 11 calls) mix_rho : 0.20s CPU 0.19s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.23s WALL ( 138 calls) cegterg : 93.02s CPU 94.47s WALL ( 66 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.50s WALL ( 66 calls) addusdens : 3.66s CPU 6.29s WALL ( 11 calls) Called by *egterg: h_psi : 53.33s CPU 53.98s WALL ( 419 calls) s_psi : 7.18s CPU 7.19s WALL ( 419 calls) g_psi : 0.05s CPU 0.07s WALL ( 347 calls) cdiaghg : 25.16s CPU 25.24s WALL ( 407 calls) cegterg:over : 3.97s CPU 3.93s WALL ( 347 calls) cegterg:upda : 3.14s CPU 3.10s WALL ( 347 calls) cegterg:last : 1.02s CPU 1.00s WALL ( 66 calls) cdiaghg:chol : 1.08s CPU 1.11s WALL ( 407 calls) cdiaghg:inve : 0.94s CPU 0.88s WALL ( 407 calls) cdiaghg:para : 1.79s CPU 1.93s WALL ( 814 calls) Called by h_psi: h_psi:vloc : 41.18s CPU 41.68s WALL ( 419 calls) h_psi:vnl : 12.06s CPU 12.18s WALL ( 419 calls) add_vuspsi : 6.10s CPU 6.25s WALL ( 419 calls) General routines calbec : 8.04s CPU 7.99s WALL ( 485 calls) fft : 0.83s CPU 0.86s WALL ( 335 calls) ffts : 0.07s CPU 0.06s WALL ( 88 calls) fftw : 46.17s CPU 46.75s WALL ( 145252 calls) interpolate : 0.20s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 29.87s CPU 30.05s WALL ( 145675 calls) PWSCF : 2m 8.95s CPU 2m17.40s WALL This run was terminated on: 2:37:38 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=