Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:27 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 91 42 11 3329 1037 151 Max 92 43 12 3334 1057 154 Sum 6621 3077 853 239875 75385 10967 bravais-lattice index = 14 lattice parameter (alat) = 13.8895 a.u. unit-cell volume = 1577.0944 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 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)= 13.889486 celldm(2)= 1.000000 celldm(3)= 0.588571 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 0.588571 ) 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 1.699029 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 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. # 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 Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 1.00) Pt 10.00 195.08400 Pt( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3398058), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6796117), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3398058), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6796117), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3398058), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6796117), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 239875 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 75385 G-vectors FFT dimensions: ( 64, 64, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 274, 68) NL pseudopotentials 0.33 Mb ( 137, 158) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3332) G-vector shells 0.01 Mb ( 1666) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 274, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.33 Mb ( 158, 2, 68) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 55.96206, renormalised to 56.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 81.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 14.8 secs total energy = -302.50186968 Ry Harris-Foulkes estimate = -302.66733639 Ry estimated scf accuracy < 0.24575564 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 3.4 total cpu time spent up to now is 18.2 secs total energy = -302.47552351 Ry Harris-Foulkes estimate = -302.73962259 Ry estimated scf accuracy < 0.62014926 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.5 secs total energy = -302.60105535 Ry Harris-Foulkes estimate = -302.61181143 Ry estimated scf accuracy < 0.02770087 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 2.8 total cpu time spent up to now is 24.6 secs total energy = -302.60667424 Ry Harris-Foulkes estimate = -302.60718268 Ry estimated scf accuracy < 0.00134401 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 7.1 total cpu time spent up to now is 29.2 secs total energy = -302.60697953 Ry Harris-Foulkes estimate = -302.60697842 Ry estimated scf accuracy < 0.00002357 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-08, avg # of iterations = 3.6 total cpu time spent up to now is 32.6 secs total energy = -302.60698913 Ry Harris-Foulkes estimate = -302.60698878 Ry estimated scf accuracy < 0.00000106 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.2 total cpu time spent up to now is 36.0 secs total energy = -302.60698952 Ry Harris-Foulkes estimate = -302.60698952 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 2.2 total cpu time spent up to now is 38.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9411 PWs) bands (ev): -26.0343 -26.0343 -26.0332 -26.0332 -11.6657 -11.6657 -11.2607 -11.2607 -11.2362 -11.2362 -11.0582 -11.0582 -9.7128 -9.7128 -9.6303 -9.6303 -9.4606 -9.4606 -9.4332 -9.4332 -9.3825 -9.3825 -9.3447 -9.3447 -2.1676 -2.1676 -1.5013 -1.5013 -1.2785 -1.2785 -0.2983 -0.2983 -0.1890 -0.1890 0.2364 0.2364 0.5194 0.5194 0.9371 0.9371 1.5796 1.5796 1.7143 1.7143 1.8298 1.8298 1.8947 1.8947 1.9627 1.9627 2.1665 2.1665 2.9456 2.9456 3.1671 3.1671 5.5653 5.5653 6.2304 6.2304 7.5564 7.5564 8.7709 8.7709 9.1047 9.1047 9.1581 9.1581 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3398 ( 9415 PWs) bands (ev): -26.0326 -26.0326 -26.0316 -26.0316 -11.6757 -11.6757 -11.2178 -11.2178 -11.1905 -11.1905 -11.0410 -11.0410 -9.7028 -9.7028 -9.6701 -9.6701 -9.4549 -9.4549 -9.4219 -9.4219 -9.4211 -9.4211 -9.3826 -9.3826 -2.1245 -2.1245 -1.4760 -1.4760 -1.2052 -1.2052 -0.3022 -0.3022 -0.1834 -0.1834 0.0992 0.0992 0.3490 0.3490 0.5076 0.5076 1.4232 1.4232 1.5176 1.5176 1.8795 1.8795 1.9787 1.9787 2.0078 2.0078 2.2176 2.2176 2.9586 2.9586 3.0848 3.0848 5.5804 5.5804 6.6408 6.6408 8.0181 8.0181 8.3543 8.3543 9.2577 9.2577 9.5451 9.5451 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6796 ( 9438 PWs) bands (ev): -26.0299 -26.0299 -26.0291 -26.0291 -11.6925 -11.6925 -11.1435 -11.1435 -11.1103 -11.1103 -11.0128 -11.0128 -9.7381 -9.7381 -9.6865 -9.6865 -9.4921 -9.4921 -9.4509 -9.4509 -9.4406 -9.4406 -9.3977 -9.3977 -2.0539 -2.0539 -1.4466 -1.4466 -1.0769 -1.0769 -0.3114 -0.3114 -0.1783 -0.1783 -0.1184 -0.1184 -0.0343 -0.0343 0.0945 0.0945 1.0111 1.0111 1.4776 1.4776 1.8634 1.8634 2.0752 2.0752 2.0900 2.0900 2.2940 2.2940 2.9799 2.9799 3.1349 3.1349 5.6050 5.6050 6.9442 6.9442 7.3487 7.3487 8.8634 8.8634 9.0957 9.0957 9.5682 9.5682 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 9449 PWs) bands (ev): -26.0340 -26.0340 -26.0335 -26.0335 -11.6477 -11.6477 -11.2685 -11.2685 -11.2022 -11.2022 -11.1089 -11.1089 -9.6914 -9.6914 -9.6498 -9.6498 -9.4348 -9.4348 -9.4238 -9.4238 -9.3976 -9.3976 -9.3736 -9.3736 -1.9996 -1.9996 -1.5894 -1.5894 -1.1304 -1.1304 -0.3979 -0.3979 0.1132 0.1132 0.2501 0.2501 0.5405 0.5405 0.7873 0.7873 1.1121 1.1121 1.6204 1.6204 1.7655 1.7655 1.8246 1.8246 1.9455 1.9455 2.2040 2.2040 2.9534 2.9534 3.2071 3.2071 5.2519 5.2519 6.9534 6.9534 8.1046 8.1046 8.3207 8.3207 9.1636 9.1636 9.3621 9.3621 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3398 ( 9422 PWs) bands (ev): -26.0324 -26.0324 -26.0319 -26.0319 -11.6398 -11.6398 -11.2494 -11.2494 -11.1641 -11.1641 -11.0834 -11.0834 -9.6945 -9.6945 -9.6785 -9.6785 -9.4500 -9.4500 -9.4287 -9.4287 -9.4111 -9.4111 -9.3894 -9.3894 -1.9605 -1.9605 -1.5802 -1.5802 -1.0857 -1.0857 -0.3725 -0.3725 0.0825 0.0825 0.1284 0.1284 0.3370 0.3370 0.5628 0.5628 1.0068 1.0068 1.3560 1.3560 1.7545 1.7545 1.8749 1.8749 2.0440 2.0440 2.2318 2.2318 2.9433 2.9433 3.1170 3.1170 5.2754 5.2754 7.3347 7.3347 8.3563 8.3563 8.6194 8.6194 8.9596 8.9596 9.4826 9.4826 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6796 ( 9431 PWs) bands (ev): -26.0297 -26.0297 -26.0293 -26.0293 -11.6294 -11.6294 -11.2170 -11.2170 -11.0991 -11.0991 -11.0398 -11.0398 -9.7196 -9.7196 -9.6948 -9.6948 -9.4713 -9.4713 -9.4467 -9.4467 -9.4421 -9.4421 -9.4121 -9.4121 -1.8971 -1.8971 -1.5654 -1.5654 -1.0145 -1.0145 -0.3269 -0.3269 -0.1954 -0.1954 0.0341 0.0341 0.1324 0.1324 0.1582 0.1582 0.9839 0.9839 1.0567 1.0567 1.7499 1.7499 1.9029 1.9029 2.1046 2.1046 2.2600 2.2600 2.9764 2.9764 3.1456 3.1456 5.3149 5.3149 7.2792 7.2792 8.0447 8.0447 9.1088 9.1088 9.2063 9.2063 9.4072 9.4072 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 9406 PWs) bands (ev): -26.0339 -26.0339 -26.0336 -26.0336 -11.6316 -11.6316 -11.2631 -11.2631 -11.1949 -11.1949 -11.1375 -11.1375 -9.6867 -9.6867 -9.6653 -9.6653 -9.4402 -9.4402 -9.4218 -9.4218 -9.4002 -9.4002 -9.3696 -9.3696 -1.8171 -1.8171 -1.7193 -1.7193 -0.9875 -0.9875 -0.0688 -0.0688 0.0284 0.0284 0.2663 0.2663 0.5621 0.5621 0.7265 0.7265 1.1196 1.1196 1.1460 1.1460 1.5241 1.5241 1.6316 1.6316 1.8978 1.8978 2.4667 2.4667 2.9742 2.9742 3.2661 3.2661 4.7707 4.7707 7.5867 7.5867 8.4383 8.4383 8.5074 8.5074 8.8657 8.8657 9.2028 9.2028 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3398 ( 9393 PWs) bands (ev): -26.0322 -26.0322 -26.0320 -26.0320 -11.6051 -11.6051 -11.2344 -11.2344 -11.1842 -11.1842 -11.1233 -11.1233 -9.6898 -9.6898 -9.6820 -9.6820 -9.4446 -9.4446 -9.4317 -9.4317 -9.4099 -9.4099 -9.3941 -9.3941 -1.7844 -1.7844 -1.7093 -1.7093 -0.9775 -0.9775 -0.0399 -0.0399 0.0394 0.0394 0.1072 0.1072 0.3350 0.3350 0.5957 0.5957 0.9956 0.9956 1.1928 1.1928 1.2969 1.2969 1.6189 1.6189 2.0247 2.0247 2.4289 2.4289 2.9531 2.9531 3.1590 3.1590 4.8206 4.8206 7.9028 7.9028 8.6925 8.6925 9.0741 9.0741 9.1439 9.1440 9.5076 9.5077 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6796 ( 9422 PWs) bands (ev): -26.0296 -26.0296 -26.0294 -26.0294 -11.5651 -11.5651 -11.1932 -11.1932 -11.1636 -11.1636 -11.0911 -11.0911 -9.7083 -9.7083 -9.6968 -9.6968 -9.4578 -9.4578 -9.4466 -9.4466 -9.4367 -9.4367 -9.4196 -9.4196 -1.7324 -1.7324 -1.6922 -1.6922 -0.9668 -0.9668 -0.2262 -0.2262 -0.0372 -0.0372 0.0277 0.0277 0.1328 0.1328 0.2773 0.2773 0.9401 0.9401 1.0360 1.0360 1.3140 1.3140 1.6103 1.6103 2.0838 2.0838 2.3676 2.3676 3.0316 3.0316 3.1323 3.1323 4.9032 4.9032 7.5563 7.5563 8.6160 8.6160 9.2752 9.2752 9.4561 9.4561 9.7086 9.7086 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1425 ev ! total energy = -302.60698956 Ry Harris-Foulkes estimate = -302.60698955 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.11099991 Ry hartree contribution = 76.08054399 Ry xc contribution = -81.17125828 Ry ewald contribution = -191.40527536 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2PtBr4.save init_run : 1.58s CPU 1.76s WALL ( 1 calls) electrons : 30.16s CPU 30.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 1.03s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 24.64s CPU 24.97s WALL ( 9 calls) sum_band : 4.42s CPU 4.47s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 0.95s CPU 1.00s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 171 calls) cegterg : 24.24s CPU 24.48s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.30s WALL ( 81 calls) addusdens : 0.92s CPU 0.93s WALL ( 9 calls) Called by *egterg: h_psi : 16.00s CPU 16.26s WALL ( 399 calls) s_psi : 0.47s CPU 0.44s WALL ( 399 calls) g_psi : 0.00s CPU 0.02s WALL ( 309 calls) cdiaghg : 6.71s CPU 6.73s WALL ( 381 calls) cegterg:over : 0.74s CPU 0.75s WALL ( 309 calls) cegterg:upda : 0.46s CPU 0.49s WALL ( 309 calls) cegterg:last : 0.18s CPU 0.17s WALL ( 81 calls) cdiaghg:chol : 0.29s CPU 0.29s WALL ( 381 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 381 calls) cdiaghg:para : 0.44s CPU 0.42s WALL ( 762 calls) Called by h_psi: h_psi:vloc : 14.93s CPU 15.14s WALL ( 399 calls) h_psi:vnl : 1.05s CPU 1.11s WALL ( 399 calls) add_vuspsi : 0.50s CPU 0.51s WALL ( 399 calls) General routines calbec : 0.75s CPU 0.78s WALL ( 480 calls) fft : 0.24s CPU 0.28s WALL ( 273 calls) ffts : 0.05s CPU 0.04s WALL ( 72 calls) fftw : 17.07s CPU 17.32s WALL ( 72432 calls) interpolate : 0.09s CPU 0.10s WALL ( 72 calls) Parallel routines fft_scatter : 12.08s CPU 12.37s WALL ( 72777 calls) PWSCF : 35.62s CPU 41.18s WALL This run was terminated on: 4:22: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=