Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:34 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 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 66 25 6 5730 1321 184 Max 67 26 7 5743 1362 199 Sum 4819 1813 499 413103 96319 13919 bravais-lattice index = 14 lattice parameter (alat) = 12.7179 a.u. unit-cell volume = 2715.8428 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 12.717856 celldm(2)= 1.000000 celldm(3)= 1.524517 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 1.524517 ) 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 0.655945 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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 S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2186485), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2186485), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2186485), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2186485), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2186485), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 413103 G-vectors FFT dimensions: ( 90, 90, 135) Smooth grid: 96319 G-vectors FFT dimensions: ( 54, 54, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 338, 76) NL pseudopotentials 0.79 Mb ( 169, 306) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5739) G-vector shells 0.02 Mb ( 2903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 338, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.71 Mb ( 306, 2, 76) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 63.96197, renormalised to 64.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 58.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 13.6 secs total energy = -306.25178516 Ry Harris-Foulkes estimate = -306.76343260 Ry estimated scf accuracy < 0.69701074 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 8.6 total cpu time spent up to now is 20.9 secs total energy = -305.29963343 Ry Harris-Foulkes estimate = -307.07589562 Ry estimated scf accuracy < 6.97755811 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.9 total cpu time spent up to now is 26.9 secs total energy = -306.52952324 Ry Harris-Foulkes estimate = -306.70942025 Ry estimated scf accuracy < 0.79678192 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 31.0 secs total energy = -306.52666194 Ry Harris-Foulkes estimate = -306.58028161 Ry estimated scf accuracy < 0.26653335 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 1.9 total cpu time spent up to now is 35.0 secs total energy = -306.51803732 Ry Harris-Foulkes estimate = -306.53652509 Ry estimated scf accuracy < 0.08259112 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.9 total cpu time spent up to now is 39.3 secs total energy = -306.52772287 Ry Harris-Foulkes estimate = -306.52816343 Ry estimated scf accuracy < 0.00182872 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 7.1 total cpu time spent up to now is 46.5 secs total energy = -306.52878749 Ry Harris-Foulkes estimate = -306.52914313 Ry estimated scf accuracy < 0.00092335 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 3.0 total cpu time spent up to now is 51.8 secs total energy = -306.52880854 Ry Harris-Foulkes estimate = -306.52900417 Ry estimated scf accuracy < 0.00114065 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 55.7 secs total energy = -306.52891560 Ry Harris-Foulkes estimate = -306.52891436 Ry estimated scf accuracy < 0.00001475 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.9 total cpu time spent up to now is 61.0 secs total energy = -306.52891034 Ry Harris-Foulkes estimate = -306.52892055 Ry estimated scf accuracy < 0.00005966 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 66.1 secs total energy = -306.52891577 Ry Harris-Foulkes estimate = -306.52891599 Ry estimated scf accuracy < 0.00000128 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 71.2 secs total energy = -306.52891593 Ry Harris-Foulkes estimate = -306.52891595 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-11, avg # of iterations = 3.9 total cpu time spent up to now is 78.8 secs total energy = -306.52891596 Ry Harris-Foulkes estimate = -306.52891596 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 2.0 total cpu time spent up to now is 83.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12057 PWs) bands (ev): -31.4281 -31.4281 -31.4061 -31.4061 -15.1237 -15.1237 -15.1085 -15.1085 -15.0228 -15.0228 -14.9018 -14.9018 -14.7665 -14.7665 -14.7377 -14.7377 -14.7363 -14.7363 -13.3313 -13.3313 -13.3085 -13.3085 -11.6604 -11.6604 -11.0049 -11.0049 -10.7891 -10.7891 -8.1749 -8.1749 -8.0123 -8.0123 -7.5921 -7.5921 -5.1684 -5.1684 -5.1631 -5.1631 -4.0356 -4.0356 -2.5829 -2.5829 -2.0947 -2.0947 -1.9365 -1.9365 -0.1637 -0.1637 -0.1636 -0.1636 0.4252 0.4252 0.4577 0.4577 0.5661 0.5661 0.7855 0.7855 1.0150 1.0150 1.3099 1.3099 1.5468 1.5468 1.8178 1.8178 2.4023 2.4023 2.4381 2.4381 2.5888 2.5888 4.4032 4.4037 4.5073 4.5074 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 0.9999 0.9999 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 0.2186 ( 12016 PWs) bands (ev): -31.4281 -31.4281 -31.4060 -31.4060 -15.1236 -15.1236 -15.1087 -15.1087 -15.0226 -15.0226 -14.9018 -14.9018 -14.7665 -14.7665 -14.7376 -14.7376 -14.7363 -14.7363 -13.3313 -13.3313 -13.3085 -13.3085 -11.6605 -11.6605 -11.0050 -11.0050 -10.7891 -10.7891 -8.1748 -8.1748 -8.0123 -8.0123 -7.5921 -7.5921 -5.1685 -5.1685 -5.1633 -5.1633 -4.0313 -4.0313 -2.5838 -2.5838 -2.0946 -2.0946 -1.9360 -1.9360 -0.1624 -0.1624 -0.1612 -0.1612 0.2011 0.2011 0.5654 0.5654 0.5763 0.5763 0.7831 0.7831 1.0679 1.0679 1.3708 1.3708 1.6278 1.6278 1.8190 1.8190 2.3956 2.3956 2.4316 2.4316 2.5885 2.5885 4.3991 4.3993 4.4085 4.4085 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 0.9737 0.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12040 PWs) bands (ev): -31.4253 -31.4253 -31.4089 -31.4089 -15.1139 -15.1139 -15.1011 -15.1011 -15.0413 -15.0413 -14.8801 -14.8801 -14.7847 -14.7847 -14.7364 -14.7364 -14.7330 -14.7330 -13.3338 -13.3338 -13.3102 -13.3102 -11.6569 -11.6569 -11.0144 -11.0144 -10.8111 -10.8111 -8.1674 -8.1674 -8.0093 -8.0093 -7.5857 -7.5857 -5.2606 -5.2606 -5.1618 -5.1618 -3.8932 -3.8932 -2.4921 -2.4921 -2.0223 -2.0223 -1.9007 -1.9007 -0.2243 -0.2243 -0.1417 -0.1417 0.3456 0.3456 0.5079 0.5079 0.5992 0.5992 0.8324 0.8324 1.1330 1.1330 1.1930 1.1930 1.5854 1.5854 1.7566 1.7566 2.2778 2.2778 2.3799 2.3799 2.4826 2.4826 3.6204 3.6204 4.0521 4.0521 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 0.9988 0.9988 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2186 ( 12020 PWs) bands (ev): -31.4253 -31.4253 -31.4088 -31.4088 -15.1138 -15.1138 -15.1012 -15.1012 -15.0412 -15.0412 -14.8801 -14.8801 -14.7847 -14.7847 -14.7364 -14.7364 -14.7329 -14.7329 -13.3338 -13.3338 -13.3102 -13.3102 -11.6569 -11.6569 -11.0144 -11.0144 -10.8111 -10.8111 -8.1674 -8.1674 -8.0093 -8.0093 -7.5857 -7.5857 -5.2609 -5.2609 -5.1619 -5.1619 -3.8902 -3.8902 -2.4924 -2.4924 -2.0223 -2.0223 -1.9003 -1.9003 -0.2126 -0.2126 -0.1400 -0.1400 0.3292 0.3292 0.3760 0.3760 0.6449 0.6449 0.8297 0.8297 1.1551 1.1551 1.2718 1.2718 1.6123 1.6123 1.7674 1.7674 2.2839 2.2839 2.3770 2.3770 2.4798 2.4798 3.5887 3.5887 4.0377 4.0377 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 0.9914 0.9914 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12054 PWs) bands (ev): -31.4208 -31.4208 -31.4134 -31.4134 -15.0982 -15.0982 -15.0939 -15.0939 -15.0634 -15.0634 -14.8507 -14.8507 -14.8111 -14.8111 -14.7351 -14.7351 -14.7311 -14.7311 -13.3370 -13.3370 -13.3113 -13.3113 -11.6543 -11.6543 -11.0244 -11.0244 -10.8308 -10.8308 -8.1604 -8.1604 -8.0063 -8.0063 -7.5794 -7.5794 -5.3484 -5.3484 -5.1576 -5.1576 -3.7319 -3.7319 -2.4522 -2.4522 -1.9568 -1.9568 -1.8199 -1.8199 -0.2633 -0.2633 -0.1139 -0.1139 0.2084 0.2084 0.5344 0.5344 0.6936 0.6936 0.8357 0.8357 0.9938 0.9938 1.3473 1.3473 1.5429 1.5429 2.1233 2.1233 2.1544 2.1544 2.2353 2.2353 2.4720 2.4720 2.6538 2.6538 3.7664 3.7664 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2186 ( 12036 PWs) bands (ev): -31.4208 -31.4208 -31.4134 -31.4134 -15.0983 -15.0983 -15.0936 -15.0936 -15.0635 -15.0635 -14.8507 -14.8507 -14.8111 -14.8111 -14.7351 -14.7351 -14.7311 -14.7311 -13.3370 -13.3370 -13.3112 -13.3112 -11.6543 -11.6543 -11.0244 -11.0244 -10.8308 -10.8308 -8.1603 -8.1603 -8.0063 -8.0063 -7.5794 -7.5794 -5.3490 -5.3490 -5.1576 -5.1576 -3.7307 -3.7307 -2.4518 -2.4518 -1.9566 -1.9566 -1.8197 -1.8197 -0.2503 -0.2503 -0.1124 -0.1124 0.2080 0.2080 0.5078 0.5078 0.6880 0.6880 0.8329 0.8329 1.0085 1.0085 1.3490 1.3490 1.5431 1.5431 1.9899 1.9899 2.2238 2.2238 2.2584 2.2584 2.4693 2.4693 2.7012 2.7012 3.7598 3.7598 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12041 PWs) bands (ev): -31.4208 -31.4208 -31.4134 -31.4134 -15.0996 -15.0996 -15.0931 -15.0931 -15.0625 -15.0625 -14.8515 -14.8515 -14.8100 -14.8100 -14.7390 -14.7390 -14.7277 -14.7277 -13.3360 -13.3360 -13.3123 -13.3123 -11.6539 -11.6539 -11.0221 -11.0221 -10.8338 -10.8338 -8.1600 -8.1600 -8.0063 -8.0063 -7.5794 -7.5794 -5.3013 -5.3013 -5.2076 -5.2076 -3.7382 -3.7382 -2.4236 -2.4236 -1.9440 -1.9440 -1.8548 -1.8548 -0.2337 -0.2337 -0.1510 -0.1510 0.2210 0.2210 0.5269 0.5269 0.7185 0.7185 0.8358 0.8358 1.0116 1.0116 1.3048 1.3048 1.5033 1.5033 2.0725 2.0725 2.1730 2.1730 2.3182 2.3182 2.3711 2.3711 3.0230 3.0230 3.3040 3.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2186 ( 12069 PWs) bands (ev): -31.4208 -31.4208 -31.4134 -31.4134 -15.0991 -15.0991 -15.0935 -15.0935 -15.0626 -15.0626 -14.8515 -14.8515 -14.8100 -14.8100 -14.7390 -14.7390 -14.7277 -14.7277 -13.3360 -13.3360 -13.3124 -13.3124 -11.6539 -11.6539 -11.0221 -11.0221 -10.8337 -10.8337 -8.1600 -8.1600 -8.0063 -8.0063 -7.5794 -7.5794 -5.3017 -5.3017 -5.2078 -5.2078 -3.7370 -3.7370 -2.4232 -2.4232 -1.9438 -1.9438 -1.8547 -1.8547 -0.2227 -0.2227 -0.1468 -0.1468 0.2217 0.2217 0.4908 0.4908 0.7061 0.7061 0.8318 0.8318 1.0506 1.0506 1.3106 1.3106 1.4882 1.4882 2.0204 2.0204 2.2222 2.2222 2.3246 2.3246 2.3620 2.3620 2.9890 2.9890 3.3207 3.3207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2186 ( 12020 PWs) bands (ev): -31.4253 -31.4253 -31.4088 -31.4088 -15.1139 -15.1139 -15.1012 -15.1012 -15.0412 -15.0412 -14.8801 -14.8801 -14.7847 -14.7847 -14.7364 -14.7364 -14.7330 -14.7330 -13.3338 -13.3338 -13.3102 -13.3102 -11.6569 -11.6569 -11.0144 -11.0144 -10.8111 -10.8111 -8.1674 -8.1674 -8.0093 -8.0093 -7.5857 -7.5857 -5.2610 -5.2610 -5.1618 -5.1618 -3.8901 -3.8901 -2.4923 -2.4923 -2.0222 -2.0222 -1.9005 -1.9005 -0.2132 -0.2132 -0.1400 -0.1400 0.3264 0.3264 0.3787 0.3787 0.6351 0.6351 0.8381 0.8381 1.1621 1.1621 1.2823 1.2823 1.6306 1.6306 1.7179 1.7179 2.2942 2.2942 2.3780 2.3780 2.4802 2.4802 3.6028 3.6028 4.0400 4.0400 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 0.9679 0.9679 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.6769 ev ! total energy = -306.52891595 Ry Harris-Foulkes estimate = -306.52891596 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -298.52962722 Ry hartree contribution = 166.86342407 Ry xc contribution = -77.72724114 Ry ewald contribution = -97.13535647 Ry smearing contrib. (-TS) = -0.00011519 Ry convergence has been achieved in 14 iterations Writing output data file K2PtS6.save init_run : 2.27s CPU 2.50s WALL ( 1 calls) electrons : 69.94s CPU 74.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.39s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 54.64s CPU 55.07s WALL ( 14 calls) sum_band : 11.17s CPU 13.19s WALL ( 14 calls) v_of_rho : 0.26s CPU 0.25s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.24s CPU 0.23s WALL ( 15 calls) newd : 3.68s CPU 6.02s WALL ( 15 calls) mix_rho : 0.17s CPU 0.18s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 261 calls) cegterg : 52.66s CPU 53.09s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.27s WALL ( 126 calls) addusdens : 2.44s CPU 4.38s WALL ( 14 calls) Called by *egterg: h_psi : 35.44s CPU 35.72s WALL ( 590 calls) s_psi : 1.78s CPU 1.81s WALL ( 590 calls) g_psi : 0.02s CPU 0.03s WALL ( 455 calls) cdiaghg : 12.86s CPU 12.86s WALL ( 581 calls) cegterg:over : 1.50s CPU 1.50s WALL ( 455 calls) cegterg:upda : 0.96s CPU 1.03s WALL ( 455 calls) cegterg:last : 0.30s CPU 0.33s WALL ( 126 calls) cdiaghg:chol : 0.44s CPU 0.48s WALL ( 581 calls) cdiaghg:inve : 0.32s CPU 0.33s WALL ( 581 calls) cdiaghg:para : 0.78s CPU 0.87s WALL ( 1162 calls) Called by h_psi: h_psi:vloc : 31.32s CPU 31.64s WALL ( 590 calls) h_psi:vnl : 4.08s CPU 4.03s WALL ( 590 calls) add_vuspsi : 2.10s CPU 2.09s WALL ( 590 calls) General routines calbec : 2.68s CPU 2.62s WALL ( 716 calls) fft : 0.73s CPU 0.76s WALL ( 449 calls) ffts : 0.09s CPU 0.10s WALL ( 116 calls) fftw : 35.78s CPU 36.18s WALL ( 121104 calls) interpolate : 0.30s CPU 0.30s WALL ( 116 calls) Parallel routines fft_scatter : 24.71s CPU 24.71s WALL ( 121669 calls) PWSCF : 1m17.52s CPU 1m26.48s WALL This run was terminated on: 5:45: 1 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=