Program PWSCF v.5.1.1 starts on 29Aug2015 at 1:54:46 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 22 6 2462 568 88 Max 61 23 7 2467 587 93 Sum 2917 1101 325 118265 27609 4337 bravais-lattice index = 14 lattice parameter (alat) = 9.1954 a.u. unit-cell volume = 777.5222 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.195407 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /home/autes/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 Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 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 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 27609 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 148, 62) NL pseudopotentials 0.22 Mb ( 74, 192) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2465) G-vector shells 0.00 Mb ( 566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 148, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.36 Mb ( 192, 2, 62) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 51.99025, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 40.9 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.59E-04, avg # of iterations = 1.9 total cpu time spent up to now is 50.3 secs total energy = -281.38217624 Ry Harris-Foulkes estimate = -281.58616460 Ry estimated scf accuracy < 0.54356752 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 1.0 total cpu time spent up to now is 53.5 secs total energy = -281.41319313 Ry Harris-Foulkes estimate = -281.43822436 Ry estimated scf accuracy < 0.07696591 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 4.7 total cpu time spent up to now is 60.0 secs total energy = -281.42227702 Ry Harris-Foulkes estimate = -281.44374692 Ry estimated scf accuracy < 0.03392819 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 3.2 total cpu time spent up to now is 64.7 secs total energy = -281.41508941 Ry Harris-Foulkes estimate = -281.45409799 Ry estimated scf accuracy < 0.07716139 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 2.5 total cpu time spent up to now is 68.7 secs total energy = -281.43381236 Ry Harris-Foulkes estimate = -281.43502822 Ry estimated scf accuracy < 0.00268482 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-06, avg # of iterations = 3.5 total cpu time spent up to now is 73.4 secs total energy = -281.43472450 Ry Harris-Foulkes estimate = -281.43475998 Ry estimated scf accuracy < 0.00016350 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-07, avg # of iterations = 4.0 total cpu time spent up to now is 78.2 secs total energy = -281.43476171 Ry Harris-Foulkes estimate = -281.43477402 Ry estimated scf accuracy < 0.00013242 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 81.1 secs total energy = -281.43471429 Ry Harris-Foulkes estimate = -281.43476354 Ry estimated scf accuracy < 0.00010366 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 2.0 total cpu time spent up to now is 85.0 secs total energy = -281.43473572 Ry Harris-Foulkes estimate = -281.43473571 Ry estimated scf accuracy < 0.00000067 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 4.5 total cpu time spent up to now is 91.4 secs total energy = -281.43473760 Ry Harris-Foulkes estimate = -281.43473769 Ry estimated scf accuracy < 0.00000122 Ry iteration # 11 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 94.5 secs total energy = -281.43473714 Ry Harris-Foulkes estimate = -281.43473761 Ry estimated scf accuracy < 0.00000105 Ry iteration # 12 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 98.5 secs total energy = -281.43473737 Ry Harris-Foulkes estimate = -281.43473737 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 104.7 secs total energy = -281.43473737 Ry Harris-Foulkes estimate = -281.43473739 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 108.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): 2.7223 2.7223 7.0373 7.0373 7.0373 7.0373 7.1530 7.1530 8.2054 8.2054 8.3719 8.3719 8.3719 8.3719 8.8239 8.8239 8.8239 8.8239 9.1226 9.1226 9.2631 9.2631 9.4622 9.4622 9.4622 9.4622 9.9185 9.9185 9.9185 9.9185 10.0380 10.0380 10.7201 10.7201 10.7201 10.7201 10.9243 10.9243 12.0508 12.0508 12.0831 12.0831 12.0831 12.0831 12.6091 12.6091 12.6091 12.6091 13.8402 13.8402 14.0694 14.0694 14.0694 14.0694 18.3331 18.3331 18.3331 18.3332 18.4336 18.4336 18.4542 18.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9715 0.9715 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 3447 PWs) bands (ev): 3.0148 3.0149 6.4016 6.4083 7.0657 7.1062 7.2032 7.2928 7.9526 8.0389 8.2129 8.2443 8.6091 8.6326 8.7999 8.8657 8.8810 8.9881 9.0429 9.0714 9.1741 9.1789 9.3123 9.3993 9.4311 9.5747 9.6820 9.6929 10.0757 10.0974 10.2534 10.4834 10.6624 10.7333 10.8186 11.0949 11.1226 11.2394 11.7014 11.7504 11.8152 12.0531 12.1117 12.1285 12.2882 12.3559 12.8290 12.9916 13.3950 13.6360 13.7445 13.8701 15.2546 15.3901 16.6622 16.7752 17.0864 17.2268 17.3492 17.4950 17.5690 17.7706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 3482 PWs) bands (ev): 3.8587 3.8588 5.1203 5.1206 7.0825 7.1532 7.1849 7.2426 7.7912 7.9480 8.0269 8.1187 8.7115 8.8014 8.8704 8.8996 8.9728 8.9886 8.9919 9.0507 9.1458 9.2376 9.3545 9.4080 9.4920 9.7457 9.8643 10.1206 10.3008 10.4314 10.5498 10.6962 10.6996 10.7731 10.8519 11.1122 11.1668 11.2551 11.4912 11.6234 11.6574 11.7818 11.8953 12.0566 12.3531 12.4695 12.6085 12.8988 13.1459 13.2865 13.4354 13.8536 15.1986 15.2104 15.6962 15.9125 16.6828 16.7178 16.8898 17.0472 18.0720 18.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 3453 PWs) bands (ev): 3.3008 3.3014 6.4726 6.4923 6.5982 6.6158 7.3179 7.3583 7.9323 7.9707 8.1202 8.1789 8.3693 8.5514 8.6021 8.7383 8.9580 8.9943 9.0347 9.1056 9.1490 9.2223 9.3829 9.5178 9.6223 9.6413 9.7424 9.8622 9.9972 10.1373 10.2535 10.4131 10.5217 10.6694 10.8232 11.0581 11.4147 11.5062 11.5667 11.6292 11.8000 11.8956 12.0236 12.2069 12.2619 12.3815 12.5284 12.6761 13.5332 13.6936 13.8962 13.9711 15.3474 15.5898 16.2934 16.3777 16.9491 16.9733 17.2275 17.4445 17.6116 17.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 3447 PWs) bands (ev): 4.1238 4.1251 5.3438 5.3457 6.8288 6.8451 7.2073 7.2329 7.8207 7.8577 7.9312 8.0048 8.4181 8.5629 8.6522 8.7492 8.9521 8.9925 9.0419 9.1208 9.1983 9.3269 9.3886 9.5173 9.7238 9.7937 9.9918 10.0259 10.1393 10.2273 10.5227 10.5629 10.7027 10.7955 10.8162 10.8915 11.0439 11.2890 11.3091 11.5214 11.5797 11.7258 11.7676 11.9458 12.2858 12.4717 12.8494 12.9123 13.0703 13.1634 13.7001 13.8039 15.3590 15.4421 15.8990 15.9750 16.9676 17.0285 17.4687 17.4916 17.6513 17.7660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 3438 PWs) bands (ev): 4.8715 4.8750 5.8301 5.8327 6.0740 6.0776 6.7584 6.7723 7.8017 7.8633 8.0566 8.1085 8.1758 8.2974 8.5180 8.5714 8.8181 8.9098 8.9710 9.0191 9.2632 9.3614 9.4361 9.5682 9.7716 9.8402 9.9275 10.1004 10.2254 10.3002 10.4071 10.5326 10.7034 10.7746 10.8516 10.9034 11.0550 11.1329 11.1847 11.2810 11.5647 11.6190 11.7468 11.8023 11.9808 12.0426 12.2114 12.3478 13.6994 13.8262 14.1131 14.1617 15.4346 15.5161 15.8211 15.8745 16.8214 16.9134 17.1240 17.1607 17.3557 17.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5777 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 3452 PWs) bands (ev): 3.5813 3.5815 6.5298 6.5860 6.6089 6.6719 7.0140 7.0190 7.7485 7.8472 7.9871 8.1656 8.3548 8.4861 8.7080 8.7829 8.9602 8.9673 8.9875 9.0108 9.2079 9.3134 9.3710 9.4481 9.6033 9.6378 9.7589 9.7978 10.1461 10.1482 10.2333 10.5819 10.5870 10.6598 10.9502 11.0840 11.3570 11.4621 11.5256 11.5472 11.6908 11.7341 11.8636 12.0176 12.0966 12.1739 12.4500 12.5376 13.5614 13.8068 14.0235 14.0944 15.0140 15.2615 16.2527 16.3329 16.7404 16.9210 17.0470 17.2270 17.6417 17.6640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.8438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 3431 PWs) bands (ev): 4.3832 4.3846 5.5566 5.5601 6.8694 6.8919 7.2262 7.2717 7.4344 7.4543 7.8613 7.9157 8.4029 8.5188 8.6879 8.7896 8.9207 8.9520 9.0061 9.0637 9.2003 9.2322 9.3165 9.3802 9.7166 9.7637 9.8389 10.0687 10.1247 10.3851 10.4377 10.5830 10.6894 10.7894 10.9296 11.0195 11.1319 11.2020 11.3371 11.4184 11.4904 11.5548 11.6824 11.7581 12.1665 12.3173 12.5027 12.7915 12.8196 12.9481 13.3848 13.5853 15.4458 15.5263 16.2630 16.3927 16.8132 17.0448 17.1891 17.3067 17.8788 17.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 3457 PWs) bands (ev): 5.1133 5.1160 6.0709 6.0807 6.2003 6.2102 6.8632 6.8808 7.5640 7.5883 7.8916 7.9351 8.2508 8.3418 8.5347 8.6032 8.8286 8.8588 8.9302 8.9666 9.1676 9.2008 9.2995 9.3860 9.7346 9.8000 9.8549 10.0179 10.1462 10.2386 10.3982 10.4861 10.6716 10.8121 10.8809 10.9415 11.0539 11.1317 11.2490 11.3529 11.4473 11.5196 11.5950 11.6714 11.8953 11.9613 12.0585 12.2263 13.1055 13.2475 13.6016 13.6306 14.7772 14.8197 15.2935 15.3668 17.6171 17.6686 18.1771 18.2547 18.5180 18.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 3440 PWs) bands (ev): 5.7651 5.7665 6.4786 6.5166 6.5347 6.6085 6.6343 6.6458 7.4913 7.5356 7.5727 7.6934 8.1998 8.3148 8.4252 8.4327 8.8038 8.8662 8.8933 8.9138 9.0105 9.0271 9.0753 9.2773 9.4320 9.5136 9.5596 9.7471 9.7763 9.7961 9.9223 10.0163 10.8975 11.0173 11.0315 11.1123 11.1874 11.2515 11.2967 11.3887 11.4040 11.5974 11.6360 11.7030 11.7031 11.9199 11.9364 11.9435 12.9559 13.1262 13.2283 13.3531 13.9626 14.0149 14.2813 14.3698 19.1271 19.1345 19.4850 19.6496 19.8732 19.8842 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 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 3447 PWs) bands (ev): 4.1226 4.1243 5.3353 5.3390 6.8760 6.9056 7.2175 7.2592 7.7676 7.7885 7.8908 7.9457 8.5098 8.6538 8.7509 8.8486 8.9082 8.9659 9.0108 9.0809 9.1308 9.2494 9.3420 9.4011 9.5147 9.6904 9.8486 10.0641 10.2722 10.4675 10.5762 10.6516 10.7402 10.8430 10.8845 10.9735 11.1158 11.2739 11.3890 11.5136 11.5453 11.7499 11.8539 12.0015 12.2741 12.4520 12.7548 12.8619 12.9406 13.0562 13.4192 13.5075 15.7222 15.7860 16.1729 16.3162 17.0164 17.1411 17.2838 17.3838 17.6005 17.6434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.1174 ev ! total energy = -281.43473737 Ry Harris-Foulkes estimate = -281.43473738 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 34.90435104 Ry hartree contribution = 34.15202521 Ry xc contribution = -105.88347041 Ry ewald contribution = -244.60752993 Ry smearing contrib. (-TS) = -0.00011329 Ry convergence has been achieved in 14 iterations Writing output data file AlPt.save init_run : 4.72s CPU 17.37s WALL ( 1 calls) electrons : 65.08s CPU 67.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 2.67s WALL ( 1 calls) potinit : 0.36s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 50.70s CPU 51.15s WALL ( 15 calls) sum_band : 8.15s CPU 8.35s WALL ( 15 calls) v_of_rho : 0.31s CPU 1.00s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.29s CPU 0.69s WALL ( 15 calls) newd : 6.02s CPU 6.12s WALL ( 15 calls) mix_rho : 0.37s CPU 1.26s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 341 calls) cegterg : 48.96s CPU 49.23s WALL ( 165 calls) Called by sum_band: sum_band:bec : 0.95s CPU 1.00s WALL ( 165 calls) addusdens : 2.06s CPU 2.06s WALL ( 15 calls) Called by *egterg: h_psi : 23.36s CPU 24.53s WALL ( 620 calls) s_psi : 3.86s CPU 3.89s WALL ( 620 calls) g_psi : 0.04s CPU 0.05s WALL ( 444 calls) cdiaghg : 14.15s CPU 14.07s WALL ( 598 calls) cegterg:over : 4.13s CPU 3.99s WALL ( 444 calls) cegterg:upda : 0.60s CPU 0.76s WALL ( 444 calls) cegterg:last : 0.36s CPU 0.42s WALL ( 176 calls) Called by h_psi: h_psi:vloc : 15.96s CPU 16.35s WALL ( 620 calls) h_psi:vnl : 7.37s CPU 8.13s WALL ( 620 calls) add_vuspsi : 2.72s CPU 2.89s WALL ( 620 calls) General routines calbec : 6.15s CPU 6.70s WALL ( 785 calls) fft : 0.77s CPU 1.54s WALL ( 459 calls) ffts : 0.06s CPU 0.19s WALL ( 120 calls) fftw : 17.18s CPU 17.44s WALL ( 141132 calls) interpolate : 0.30s CPU 0.44s WALL ( 120 calls) Parallel routines fft_scatter : 12.07s CPU 12.24s WALL ( 141711 calls) PWSCF : 1m16.29s CPU 1m51.23s WALL This run was terminated on: 1:56:36 29Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=