Program PWSCF v.5.1.1 starts on 29Aug2015 at 1:23:51 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 62 20 6 2580 484 76 Max 63 21 7 2583 499 80 Sum 2997 989 293 123905 23583 3743 bravais-lattice index = 14 lattice parameter (alat) = 9.1822 a.u. unit-cell volume = 774.1715 (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 = 37.0000 Ry charge density cutoff = 448.0000 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)= 9.182179 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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) Pd 10.00 106.42000 Pd( 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: 123905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 23583 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 128, 62) NL pseudopotentials 0.19 Mb ( 64, 192) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2582) G-vector shells 0.00 Mb ( 609) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 128, 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 51.98866, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 66.2 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 74.1 secs total energy = -291.56251363 Ry Harris-Foulkes estimate = -291.77982678 Ry estimated scf accuracy < 0.54594034 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-03, avg # of iterations = 2.2 total cpu time spent up to now is 78.2 secs total energy = -291.66463433 Ry Harris-Foulkes estimate = -291.67492521 Ry estimated scf accuracy < 0.04409646 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 3.5 total cpu time spent up to now is 81.9 secs total energy = -291.66133964 Ry Harris-Foulkes estimate = -291.66766300 Ry estimated scf accuracy < 0.01828421 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 2.2 total cpu time spent up to now is 85.1 secs total energy = -291.66277987 Ry Harris-Foulkes estimate = -291.66353348 Ry estimated scf accuracy < 0.00176011 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 6.4 total cpu time spent up to now is 89.9 secs total energy = -291.66301759 Ry Harris-Foulkes estimate = -291.66307486 Ry estimated scf accuracy < 0.00018546 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 93.3 secs total energy = -291.66303959 Ry Harris-Foulkes estimate = -291.66304267 Ry estimated scf accuracy < 0.00001133 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.5 total cpu time spent up to now is 97.3 secs total energy = -291.66303537 Ry Harris-Foulkes estimate = -291.66304844 Ry estimated scf accuracy < 0.00002672 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 101.0 secs total energy = -291.66304196 Ry Harris-Foulkes estimate = -291.66304257 Ry estimated scf accuracy < 0.00000341 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-09, avg # of iterations = 1.0 total cpu time spent up to now is 103.7 secs total energy = -291.66304219 Ry Harris-Foulkes estimate = -291.66304220 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 1.9 total cpu time spent up to now is 106.7 secs total energy = -291.66304224 Ry Harris-Foulkes estimate = -291.66304224 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.5 total cpu time spent up to now is 110.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): 2.2237 2.2237 6.0832 6.0832 6.0832 6.0832 6.1258 6.1258 7.4134 7.4134 7.4745 7.4745 7.4745 7.4745 7.7955 7.7955 7.7955 7.7955 7.9290 7.9290 7.9539 7.9539 8.4080 8.4080 8.4080 8.4080 8.6328 8.6328 8.6328 8.6328 8.7223 8.7223 9.2738 9.2738 9.2738 9.2738 9.3379 9.3379 10.1382 10.1382 10.1382 10.1382 10.8062 10.8062 10.9629 10.9629 10.9629 10.9629 11.9353 11.9353 12.0108 12.0108 12.0108 12.0108 16.3321 16.3321 16.3321 16.3321 16.4176 16.4176 16.5201 16.5201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 2942 PWs) bands (ev): 2.4938 2.4938 5.4685 5.4747 6.0978 6.1151 6.3895 6.4336 7.0729 7.1180 7.4292 7.4366 7.6490 7.6678 7.7602 7.7660 7.7958 7.8177 8.1006 8.1096 8.1308 8.1422 8.2024 8.2269 8.2539 8.3328 8.3980 8.4017 8.6611 8.6618 8.8875 9.0505 9.1612 9.2353 9.3142 9.4361 9.6142 9.6285 9.9866 10.0250 10.0752 10.0916 10.2155 10.2999 10.8321 10.8530 11.0050 11.0254 11.8294 11.8663 11.8922 11.9572 13.4660 13.4948 15.1303 15.1710 15.2474 15.2621 15.3977 15.5064 15.7102 15.7476 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 ( 2918 PWs) bands (ev): 3.2674 3.2675 4.3940 4.3942 6.1613 6.1867 6.3468 6.3723 6.9461 7.0172 7.2171 7.2731 7.7715 7.8065 7.8194 7.8536 7.9731 7.9760 7.9951 8.0007 8.0664 8.1157 8.1234 8.1447 8.3112 8.4441 8.5503 8.6528 8.8542 9.0057 9.0847 9.0855 9.1549 9.2489 9.4097 9.4630 9.6758 9.6933 9.7612 9.8485 9.8614 9.9328 10.3096 10.3378 10.6040 10.6807 10.9466 11.0156 11.7011 11.7417 11.8740 12.0009 13.6913 13.7151 13.9866 14.0152 14.5540 14.6011 14.6166 14.6961 17.1955 17.2031 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 ( 2935 PWs) bands (ev): 2.7583 2.7585 5.4566 5.4668 5.7956 5.7972 6.5070 6.5413 7.0332 7.0875 7.2994 7.3471 7.5013 7.5813 7.6070 7.6140 7.9485 7.9728 8.0201 8.0395 8.1257 8.1506 8.2518 8.3221 8.4515 8.4790 8.5490 8.5703 8.6493 8.7126 8.7620 8.8132 9.0680 9.1693 9.3056 9.4145 9.7677 9.7966 9.8642 9.8749 9.9627 9.9973 10.1971 10.2365 10.4112 10.4590 10.9975 11.0303 11.8497 11.8669 12.2816 12.3086 13.5617 13.6301 14.9632 15.0378 15.0832 15.1122 15.4025 15.4212 15.8352 15.9027 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 0.9766 0.8512 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 ( 2947 PWs) bands (ev): 3.5132 3.5136 4.5961 4.5971 5.9321 5.9434 6.3035 6.3251 7.0195 7.0426 7.1170 7.1560 7.5297 7.5886 7.6596 7.6925 8.0054 8.0229 8.0417 8.0651 8.1269 8.1900 8.2327 8.2769 8.4646 8.5442 8.6660 8.7341 8.8705 8.9087 9.0124 9.0637 9.1164 9.1325 9.3119 9.3501 9.4202 9.4943 9.6361 9.7329 9.8058 9.8632 10.0744 10.1136 10.4128 10.4644 11.0822 11.1034 11.5756 11.6092 12.0413 12.0662 13.6058 13.6427 14.0581 14.0616 15.2880 15.2993 15.7408 15.7699 16.1821 16.2263 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 ( 2952 PWs) bands (ev): 4.2011 4.2020 5.0350 5.0374 5.2865 5.2875 5.8673 5.8762 7.0811 7.1231 7.2269 7.2627 7.3414 7.4042 7.5775 7.5957 7.8583 7.9041 7.9993 8.0197 8.1659 8.2096 8.3027 8.4059 8.5508 8.6273 8.6570 8.7423 8.8894 8.9450 8.9575 9.0534 9.1094 9.1388 9.2346 9.2637 9.3270 9.3618 9.4678 9.5158 9.7827 9.7936 9.9994 10.0239 10.1068 10.1453 10.3913 10.4355 12.1067 12.1457 12.4561 12.4880 13.5047 13.5214 13.9347 13.9548 15.3826 15.3895 15.6709 15.6855 15.8112 15.8604 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 2944 PWs) bands (ev): 3.0173 3.0174 5.4823 5.4981 5.7438 5.7527 6.4265 6.4544 6.8396 6.8785 7.2347 7.3156 7.5065 7.5744 7.6750 7.7460 7.8724 7.9025 7.9896 7.9951 8.1165 8.2239 8.2807 8.3267 8.3868 8.4701 8.5073 8.5937 8.7209 8.7598 8.8025 8.9309 9.0875 9.1766 9.3901 9.4093 9.7408 9.7479 9.7885 9.8630 9.9937 10.0081 10.0358 10.1781 10.3247 10.3590 10.3761 10.4091 12.2240 12.3102 12.3192 12.3295 13.0919 13.1534 14.7169 14.7859 14.9483 15.0195 15.3432 15.3945 16.5420 16.5437 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 0.9997 0.8365 0.7246 0.5516 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 ( 2937 PWs) bands (ev): 3.7517 3.7521 4.7827 4.7841 5.9224 5.9317 6.3153 6.3395 6.7542 6.7609 7.0743 7.1069 7.5246 7.5724 7.7320 7.7705 7.9124 7.9446 7.9809 8.0171 8.0935 8.1239 8.1830 8.2210 8.4983 8.5267 8.6324 8.7428 8.8697 8.9397 8.9918 9.0664 9.1744 9.2104 9.3869 9.4296 9.4781 9.5388 9.5937 9.6495 9.7773 9.8443 9.9181 9.9545 10.3598 10.4506 10.6698 10.7834 11.2214 11.2717 11.6187 11.6968 13.5265 13.5473 14.4161 14.4479 15.2598 15.3222 15.9466 15.9986 16.1430 16.1772 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 ( 2947 PWs) bands (ev): 4.4148 4.4159 5.1705 5.1754 5.4725 5.4786 5.9682 5.9797 6.8590 6.8676 7.1000 7.1232 7.4212 7.4612 7.6094 7.6432 7.8428 7.8486 7.9299 7.9554 8.0895 8.1106 8.1416 8.1943 8.5926 8.6198 8.6802 8.7530 8.8031 8.8576 9.0079 9.0761 9.1703 9.2561 9.2954 9.3561 9.4178 9.4868 9.5132 9.5809 9.6891 9.7051 9.8436 9.8675 10.0322 10.0657 10.2729 10.3397 11.3417 11.3794 11.9035 11.9193 12.6796 12.6870 13.3501 13.3708 15.9760 15.9930 16.5612 16.5770 17.1302 17.1498 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 ( 2947 PWs) bands (ev): 4.9789 4.9813 5.4575 5.4684 5.6915 5.7073 5.9212 5.9309 6.7854 6.8024 6.9084 6.9511 7.4928 7.5521 7.6160 7.6168 7.7804 7.8072 7.8363 7.8474 7.9197 7.9232 7.9903 8.1041 8.3716 8.4318 8.4830 8.5526 8.5646 8.5735 8.7086 8.7650 9.3773 9.4305 9.4529 9.4966 9.5150 9.5852 9.5939 9.6845 9.7207 9.7758 9.7960 9.8473 9.8534 9.9151 10.0255 10.0653 11.1128 11.1648 11.3801 11.3981 11.8610 11.8786 12.2743 12.3009 17.5054 17.5123 18.2667 18.3093 18.3134 18.3187 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 0.9861 0.9097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 2947 PWs) bands (ev): 3.5124 3.5127 4.5912 4.5917 5.9573 5.9677 6.3188 6.3386 6.9910 7.0273 7.0907 7.1217 7.5901 7.6502 7.7927 7.8311 7.8980 7.9086 8.0217 8.0501 8.1084 8.1188 8.1666 8.1764 8.3404 8.4052 8.6143 8.7002 8.9125 8.9758 9.0355 9.1124 9.1252 9.2584 9.4101 9.4229 9.5205 9.5576 9.6649 9.7286 9.8051 9.8950 10.1466 10.1598 10.4945 10.5222 11.1731 11.1921 11.3155 11.3208 11.6472 11.6755 14.0816 14.1191 14.5512 14.5645 14.9105 14.9303 15.5652 15.6156 16.2315 16.2589 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 12.3324 ev ! total energy = -291.66304234 Ry Harris-Foulkes estimate = -291.66304229 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.26208864 Ry hartree contribution = 51.86763522 Ry xc contribution = -97.37128944 Ry ewald contribution = -244.89711384 Ry smearing contrib. (-TS) = -0.00018564 Ry convergence has been achieved in 11 iterations Writing output data file AlPd.save init_run : 5.93s CPU 25.51s WALL ( 1 calls) electrons : 41.61s CPU 44.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 3.06s WALL ( 1 calls) potinit : 0.76s CPU 2.84s WALL ( 1 calls) Called by electrons: c_bands : 29.97s CPU 30.37s WALL ( 11 calls) sum_band : 5.98s CPU 6.92s WALL ( 11 calls) v_of_rho : 0.44s CPU 1.64s WALL ( 12 calls) v_h : 0.08s CPU 0.11s WALL ( 12 calls) v_xc : 0.35s CPU 0.98s WALL ( 12 calls) newd : 4.83s CPU 5.21s WALL ( 12 calls) mix_rho : 0.82s CPU 1.59s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 253 calls) cegterg : 28.72s CPU 28.96s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.70s WALL ( 121 calls) addusdens : 1.54s CPU 1.60s WALL ( 11 calls) Called by *egterg: h_psi : 14.08s CPU 15.21s WALL ( 451 calls) s_psi : 2.35s CPU 2.39s WALL ( 451 calls) g_psi : 0.03s CPU 0.04s WALL ( 319 calls) cdiaghg : 7.97s CPU 8.11s WALL ( 440 calls) cegterg:over : 2.39s CPU 2.29s WALL ( 319 calls) cegterg:upda : 0.25s CPU 0.42s WALL ( 319 calls) cegterg:last : 0.15s CPU 0.19s WALL ( 121 calls) Called by h_psi: h_psi:vloc : 9.48s CPU 9.75s WALL ( 451 calls) h_psi:vnl : 4.58s CPU 5.43s WALL ( 451 calls) add_vuspsi : 1.68s CPU 1.91s WALL ( 451 calls) General routines calbec : 3.95s CPU 4.49s WALL ( 572 calls) fft : 1.03s CPU 2.96s WALL ( 356 calls) ffts : 0.12s CPU 0.14s WALL ( 92 calls) fftw : 10.45s CPU 10.65s WALL ( 94284 calls) interpolate : 0.35s CPU 0.39s WALL ( 92 calls) Parallel routines fft_scatter : 8.59s CPU 8.71s WALL ( 94732 calls) PWSCF : 0m52.79s CPU 1m54.48s WALL This run was terminated on: 1:25:41 29Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=