Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 4:47 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 35 10 3697 850 135 Max 97 36 11 3700 873 139 Sum 3439 1285 379 133115 30923 4909 bravais-lattice index = 14 lattice parameter (alat) = 10.7407 a.u. unit-cell volume = 876.1541 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 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)= 10.740682 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 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) 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 133115 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 30923 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 226, 36) NL pseudopotentials 0.18 Mb ( 113, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3698) G-vector shells 0.01 Mb ( 798) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 226, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 27.96216, renormalised to 28.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 31.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 1.6 total cpu time spent up to now is 6.1 secs total energy = -182.57760211 Ry Harris-Foulkes estimate = -182.74178207 Ry estimated scf accuracy < 0.22561326 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 4.8 total cpu time spent up to now is 8.5 secs total energy = -182.21079799 Ry Harris-Foulkes estimate = -183.00736987 Ry estimated scf accuracy < 3.50144783 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 3.9 total cpu time spent up to now is 10.5 secs total energy = -182.69517002 Ry Harris-Foulkes estimate = -182.70633651 Ry estimated scf accuracy < 0.05037282 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.1 total cpu time spent up to now is 12.0 secs total energy = -182.69700241 Ry Harris-Foulkes estimate = -182.69899543 Ry estimated scf accuracy < 0.01149534 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-05, avg # of iterations = 2.9 total cpu time spent up to now is 13.7 secs total energy = -182.69699840 Ry Harris-Foulkes estimate = -182.69792310 Ry estimated scf accuracy < 0.00237815 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-06, avg # of iterations = 4.7 total cpu time spent up to now is 15.8 secs total energy = -182.69775766 Ry Harris-Foulkes estimate = -182.69785169 Ry estimated scf accuracy < 0.00051803 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 2.2 total cpu time spent up to now is 17.4 secs total energy = -182.69773745 Ry Harris-Foulkes estimate = -182.69778880 Ry estimated scf accuracy < 0.00013176 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 3.1 total cpu time spent up to now is 19.1 secs total energy = -182.69776910 Ry Harris-Foulkes estimate = -182.69777175 Ry estimated scf accuracy < 0.00000971 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-08, avg # of iterations = 2.9 total cpu time spent up to now is 20.8 secs total energy = -182.69777049 Ry Harris-Foulkes estimate = -182.69777094 Ry estimated scf accuracy < 0.00000070 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 3.9 total cpu time spent up to now is 22.7 secs total energy = -182.69777079 Ry Harris-Foulkes estimate = -182.69777093 Ry estimated scf accuracy < 0.00000057 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 24.4 secs total energy = -182.69777084 Ry Harris-Foulkes estimate = -182.69777085 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-11, avg # of iterations = 3.9 total cpu time spent up to now is 26.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -27.3674 -27.3674 -27.3366 -27.3366 -11.0929 -11.0929 -10.9722 -10.9722 -10.8310 -10.8310 -10.8310 -10.8310 -10.7038 -10.7038 -10.7038 -10.7038 0.7100 0.7100 2.0013 2.0013 2.0013 2.0013 3.1841 3.1841 3.1841 3.1841 3.2108 3.2108 5.8561 5.8561 6.3355 6.3355 6.3355 6.3355 7.5840 7.5840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 3861 PWs) bands (ev): -27.3643 -27.3643 -27.3396 -27.3396 -11.0824 -11.0824 -10.9858 -10.9858 -10.8208 -10.8208 -10.8195 -10.8195 -10.7199 -10.7199 -10.7167 -10.7167 0.9751 0.9751 2.0003 2.0003 2.0012 2.0012 3.1739 3.1739 3.1994 3.1994 3.2038 3.2038 5.1859 5.1859 6.1660 6.1660 6.4837 6.4837 8.2591 8.2592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 3870 PWs) bands (ev): -27.3565 -27.3565 -27.3472 -27.3472 -11.0547 -11.0547 -11.0184 -11.0184 -10.7937 -10.7937 -10.7888 -10.7888 -10.7562 -10.7562 -10.7495 -10.7495 1.5298 1.5298 2.0011 2.0011 2.0202 2.0202 3.1643 3.1643 3.1990 3.1990 3.2259 3.2259 4.1695 4.1695 6.3444 6.3444 6.7310 6.7310 8.2904 8.2905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 3861 PWs) bands (ev): -27.3643 -27.3643 -27.3396 -27.3396 -11.0824 -11.0824 -10.9858 -10.9858 -10.8208 -10.8208 -10.8195 -10.8195 -10.7199 -10.7199 -10.7167 -10.7167 0.9751 0.9751 2.0003 2.0003 2.0012 2.0012 3.1739 3.1739 3.1994 3.1994 3.2038 3.2038 5.1859 5.1859 6.1660 6.1660 6.4837 6.4837 8.2591 8.2592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 3895 PWs) bands (ev): -27.3638 -27.3638 -27.3403 -27.3403 -11.0828 -11.0828 -10.9927 -10.9927 -10.8380 -10.8380 -10.7949 -10.7949 -10.7402 -10.7402 -10.6991 -10.6991 1.0652 1.0652 1.9971 1.9971 1.9988 1.9988 3.1679 3.1679 3.1743 3.1743 3.2257 3.2257 5.1560 5.1560 6.1166 6.1166 6.4179 6.4179 7.7890 7.7890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 3882 PWs) bands (ev): -27.3585 -27.3585 -27.3452 -27.3452 -11.0684 -11.0684 -11.0212 -11.0212 -10.8318 -10.8318 -10.7710 -10.7710 -10.7584 -10.7584 -10.7095 -10.7095 1.5456 1.5456 1.9932 1.9932 2.0010 2.0010 3.1418 3.1418 3.1661 3.1661 3.2367 3.2367 4.5439 4.5439 6.0098 6.0098 6.4667 6.4667 7.3655 7.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 3901 PWs) bands (ev): -27.3528 -27.3528 -27.3509 -27.3509 -11.0507 -11.0507 -11.0404 -11.0404 -10.8037 -10.8037 -10.8015 -10.8015 -10.7422 -10.7422 -10.7273 -10.7273 1.7730 1.7730 1.9924 1.9924 2.0293 2.0293 3.1353 3.1353 3.1674 3.1674 3.2120 3.2120 4.3544 4.3544 5.6624 5.6624 6.5839 6.5839 7.3939 7.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 3871 PWs) bands (ev): -27.3601 -27.3601 -27.3437 -27.3437 -11.0708 -11.0708 -11.0071 -11.0071 -10.8222 -10.8222 -10.7839 -10.7839 -10.7596 -10.7596 -10.7127 -10.7127 1.3518 1.3518 1.9939 1.9939 2.0056 2.0056 3.1580 3.1580 3.1971 3.1971 3.2031 3.2031 4.7543 4.7543 5.8831 5.8831 6.5630 6.5630 7.9138 7.9138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 3870 PWs) bands (ev): -27.3565 -27.3565 -27.3472 -27.3472 -11.0547 -11.0547 -11.0184 -11.0184 -10.7937 -10.7937 -10.7888 -10.7888 -10.7562 -10.7562 -10.7495 -10.7495 1.5298 1.5298 2.0011 2.0011 2.0202 2.0202 3.1643 3.1643 3.1990 3.1990 3.2259 3.2259 4.1695 4.1695 6.3444 6.3444 6.7310 6.7310 8.2905 8.3228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 3882 PWs) bands (ev): -27.3585 -27.3585 -27.3452 -27.3452 -11.0684 -11.0684 -11.0212 -11.0212 -10.8318 -10.8318 -10.7710 -10.7710 -10.7584 -10.7584 -10.7095 -10.7095 1.5456 1.5456 1.9932 1.9932 2.0010 2.0010 3.1418 3.1418 3.1661 3.1661 3.2367 3.2367 4.5439 4.5439 6.0098 6.0098 6.4667 6.4667 7.3655 7.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 3904 PWs) bands (ev): -27.3578 -27.3578 -27.3459 -27.3459 -11.0750 -11.0750 -11.0420 -11.0420 -10.8493 -10.8493 -10.7802 -10.7802 -10.7261 -10.7261 -10.6914 -10.6914 1.8449 1.8449 1.9798 1.9798 1.9912 1.9912 3.1167 3.1167 3.1306 3.1306 3.2778 3.2778 4.3317 4.3317 6.2035 6.2035 6.5214 6.5214 6.5297 6.5297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 3897 PWs) bands (ev): -27.3549 -27.3549 -27.3487 -27.3487 -11.0650 -11.0650 -11.0528 -11.0528 -10.8389 -10.8389 -10.7922 -10.7922 -10.7142 -10.7142 -10.7042 -10.7042 1.9645 1.9645 1.9774 1.9774 2.0509 2.0509 3.0938 3.0938 3.1313 3.1313 3.2507 3.2507 4.4757 4.4757 5.4192 5.4192 6.4451 6.4451 6.7969 6.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 3901 PWs) bands (ev): -27.3528 -27.3528 -27.3509 -27.3509 -11.0507 -11.0507 -11.0404 -11.0404 -10.8037 -10.8037 -10.8015 -10.8015 -10.7422 -10.7422 -10.7273 -10.7273 1.7730 1.7730 1.9924 1.9924 2.0293 2.0293 3.1353 3.1353 3.1674 3.1674 3.2120 3.2120 4.3544 4.3544 5.6624 5.6624 6.5839 6.5839 7.3939 7.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 3882 PWs) bands (ev): -27.3585 -27.3585 -27.3452 -27.3452 -11.0684 -11.0684 -11.0212 -11.0212 -10.8318 -10.8318 -10.7710 -10.7710 -10.7584 -10.7584 -10.7095 -10.7095 1.5456 1.5456 1.9932 1.9932 2.0010 2.0010 3.1418 3.1418 3.1661 3.1661 3.2367 3.2367 4.5439 4.5439 6.0098 6.0098 6.4667 6.4667 7.3655 7.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3871 PWs) bands (ev): -27.3601 -27.3601 -27.3437 -27.3437 -11.0708 -11.0708 -11.0071 -11.0071 -10.8222 -10.8222 -10.7839 -10.7839 -10.7596 -10.7596 -10.7127 -10.7127 1.3518 1.3518 1.9939 1.9939 2.0056 2.0056 3.1580 3.1580 3.1971 3.1971 3.2031 3.2031 4.7543 4.7543 5.8831 5.8831 6.5630 6.5630 7.9138 7.9138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 3883 PWs) bands (ev): -27.3543 -27.3543 -27.3492 -27.3492 -11.0618 -11.0618 -11.0459 -11.0459 -10.8254 -10.8254 -10.7990 -10.7990 -10.7254 -10.7254 -10.7091 -10.7091 1.9000 1.9000 1.9824 1.9824 2.0172 2.0172 3.0909 3.0909 3.1694 3.1694 3.2165 3.2165 4.6535 4.6535 5.4312 5.4312 5.9992 5.9992 7.3947 7.3947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 3901 PWs) bands (ev): -27.3528 -27.3528 -27.3509 -27.3509 -11.0507 -11.0507 -11.0404 -11.0404 -10.8037 -10.8037 -10.8015 -10.8015 -10.7422 -10.7422 -10.7273 -10.7273 1.7730 1.7730 1.9924 1.9924 2.0293 2.0293 3.1353 3.1353 3.1674 3.1674 3.2120 3.2120 4.3544 4.3544 5.6624 5.6624 6.5839 6.5839 7.3939 7.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 3883 PWs) bands (ev): -27.3543 -27.3543 -27.3492 -27.3492 -11.0618 -11.0618 -11.0459 -11.0459 -10.8254 -10.8254 -10.7990 -10.7990 -10.7254 -10.7254 -10.7091 -10.7091 1.9000 1.9000 1.9824 1.9824 2.0172 2.0172 3.0909 3.0909 3.1694 3.1694 3.2165 3.2165 4.6535 4.6535 5.4312 5.4312 5.9992 5.9992 7.3947 7.3947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 3897 PWs) bands (ev): -27.3549 -27.3549 -27.3487 -27.3487 -11.0650 -11.0650 -11.0528 -11.0528 -10.8389 -10.8389 -10.7922 -10.7922 -10.7142 -10.7142 -10.7042 -10.7042 1.9645 1.9645 1.9774 1.9774 2.0509 2.0509 3.0938 3.0938 3.1313 3.1313 3.2507 3.2507 4.4757 4.4757 5.4192 5.4192 6.4451 6.4451 6.7969 6.7969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8819 ev ! total energy = -182.69777085 Ry Harris-Foulkes estimate = -182.69777085 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -75.53396934 Ry hartree contribution = 48.70553593 Ry xc contribution = -46.15837599 Ry ewald contribution = -109.71096145 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file K2Pt.save init_run : 0.90s CPU 1.01s WALL ( 1 calls) electrons : 21.33s CPU 23.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.57s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 16.26s CPU 16.61s WALL ( 13 calls) sum_band : 3.81s CPU 4.63s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.08s WALL ( 13 calls) newd : 1.16s CPU 1.99s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 513 calls) cegterg : 15.44s CPU 15.66s WALL ( 247 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.74s WALL ( 247 calls) addusdens : 0.74s CPU 1.51s WALL ( 13 calls) Called by *egterg: h_psi : 11.00s CPU 11.22s WALL ( 1077 calls) s_psi : 0.45s CPU 0.42s WALL ( 1077 calls) g_psi : 0.01s CPU 0.02s WALL ( 811 calls) cdiaghg : 3.44s CPU 3.48s WALL ( 1039 calls) cegterg:over : 0.30s CPU 0.30s WALL ( 811 calls) cegterg:upda : 0.28s CPU 0.29s WALL ( 811 calls) cegterg:last : 0.11s CPU 0.11s WALL ( 247 calls) cdiaghg:chol : 0.20s CPU 0.20s WALL ( 1039 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 1039 calls) cdiaghg:para : 0.23s CPU 0.22s WALL ( 2078 calls) Called by h_psi: h_psi:vloc : 10.01s CPU 10.20s WALL ( 1077 calls) h_psi:vnl : 0.98s CPU 1.01s WALL ( 1077 calls) add_vuspsi : 0.52s CPU 0.52s WALL ( 1077 calls) General routines calbec : 0.62s CPU 0.62s WALL ( 1324 calls) fft : 0.23s CPU 0.21s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 10.99s CPU 11.23s WALL ( 110932 calls) interpolate : 0.08s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 3.61s CPU 3.67s WALL ( 111433 calls) PWSCF : 24.63s CPU 27.48s WALL This run was terminated on: 20: 5:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=