Program PWSCF v.5.4.0 starts on 22Mar2017 at 8: 6:22 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 41 16 4 1685 427 64 Max 42 17 5 1690 445 71 Sum 2965 1201 349 121481 31439 4945 bravais-lattice index = 14 lattice parameter (alat) = 9.2786 a.u. unit-cell volume = 798.8054 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 44.0000 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)= 9.278555 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 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 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Pt 10.00 195.08400 Pt( 1.00) Ga 13.00 69.72300 Ga( 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 and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E 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: 121481 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 31439 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 114, 110) NL pseudopotentials 0.24 Mb ( 57, 272) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1687) G-vector shells 0.00 Mb ( 479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 114, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.91 Mb ( 272, 2, 110) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 91.98846, renormalised to 92.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 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 = 3.09E-04, avg # of iterations = 4.1 total cpu time spent up to now is 15.2 secs total energy = -944.92886902 Ry Harris-Foulkes estimate = -945.18090440 Ry estimated scf accuracy < 0.39513564 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 3.0 total cpu time spent up to now is 20.7 secs total energy = -944.96745372 Ry Harris-Foulkes estimate = -945.17964885 Ry estimated scf accuracy < 0.40975982 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.4 secs total energy = -945.06431964 Ry Harris-Foulkes estimate = -945.07241848 Ry estimated scf accuracy < 0.01754278 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 3.8 total cpu time spent up to now is 31.5 secs total energy = -945.06963758 Ry Harris-Foulkes estimate = -945.07030650 Ry estimated scf accuracy < 0.00116905 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 3.2 total cpu time spent up to now is 37.0 secs total energy = -945.06992341 Ry Harris-Foulkes estimate = -945.06995548 Ry estimated scf accuracy < 0.00007936 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-08, avg # of iterations = 3.4 total cpu time spent up to now is 42.4 secs total energy = -945.06993930 Ry Harris-Foulkes estimate = -945.06994280 Ry estimated scf accuracy < 0.00000649 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-09, avg # of iterations = 3.2 total cpu time spent up to now is 47.9 secs total energy = -945.06994134 Ry Harris-Foulkes estimate = -945.06994163 Ry estimated scf accuracy < 0.00000066 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 52.7 secs total energy = -945.06994144 Ry Harris-Foulkes estimate = -945.06994146 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-11, avg # of iterations = 3.2 total cpu time spent up to now is 58.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): 0.5853 0.5853 0.6038 0.6038 0.6038 0.6038 0.6136 0.6136 0.6136 0.6136 0.6295 0.6295 0.6322 0.6322 0.6322 0.6322 1.0114 1.0114 1.0231 1.0231 1.0231 1.0231 1.0435 1.0435 1.0552 1.0552 1.0881 1.0881 1.0881 1.0881 1.1182 1.1182 1.1182 1.1182 1.1264 1.1264 1.1499 1.1499 1.1499 1.1499 3.8999 3.8999 8.3107 8.3107 8.3107 8.3107 8.4340 8.4340 10.1237 10.1237 10.2795 10.2795 10.2795 10.2795 10.7534 10.7534 10.8459 10.8459 10.8459 10.8459 11.2342 11.2342 11.2342 11.2342 11.2367 11.2367 11.7913 11.7913 11.8003 11.8003 11.8003 11.8003 12.6159 12.6159 12.6159 12.6159 12.8330 12.8330 13.9997 13.9997 13.9997 13.9997 14.0961 14.0961 14.6639 14.6639 14.6639 14.6639 15.4623 15.4623 15.7677 15.7677 15.7677 15.7677 19.1592 19.1592 19.1592 19.1592 19.4508 19.4508 20.3034 20.3034 20.3034 20.3035 20.6027 20.6027 20.7691 20.7691 21.0935 21.0935 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 3911 PWs) bands (ev): 0.5819 0.5894 0.5990 0.6026 0.6056 0.6060 0.6065 0.6124 0.6147 0.6148 0.6231 0.6263 0.6277 0.6318 0.6325 0.6385 0.9975 1.0152 1.0221 1.0230 1.0317 1.0364 1.0406 1.0534 1.0571 1.0595 1.0630 1.0749 1.0796 1.0944 1.1023 1.1086 1.1101 1.1254 1.1312 1.1410 1.1433 1.1487 1.1496 1.1666 4.1875 4.1876 7.5625 7.5760 8.3542 8.3975 8.6529 8.7700 9.7451 9.7570 10.2206 10.2388 10.5381 10.5986 10.7603 10.7721 10.8018 10.8495 10.9706 11.0173 11.0605 11.1003 11.1379 11.2570 11.2629 11.3776 11.4500 11.5904 11.8560 12.0323 12.1452 12.2330 12.5091 12.5701 12.6937 12.9865 13.0051 13.0841 13.6577 13.7659 13.7958 13.9823 14.0820 14.1193 14.2486 14.2677 14.7032 14.9207 15.2417 15.4153 15.4546 15.6390 17.0318 17.1353 18.1449 18.2317 18.3633 18.6198 18.6850 18.9092 19.0214 19.2642 20.0952 20.1405 20.1850 20.1924 20.6199 20.6997 21.0510 21.0784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 3948 PWs) bands (ev): 0.5847 0.5916 0.5921 0.5967 0.6024 0.6075 0.6086 0.6094 0.6116 0.6147 0.6174 0.6237 0.6247 0.6290 0.6346 0.6376 0.9998 1.0096 1.0266 1.0297 1.0308 1.0353 1.0416 1.0445 1.0593 1.0626 1.0650 1.0732 1.0792 1.0856 1.0907 1.0957 1.1000 1.1028 1.1357 1.1425 1.1507 1.1530 1.1652 1.1730 5.0234 5.0236 6.2787 6.2790 8.4505 8.5234 8.6526 8.7287 9.6089 9.7355 9.9498 10.0668 10.6345 10.7425 10.7846 10.8438 10.9157 10.9616 11.0099 11.0558 11.0759 11.1402 11.3299 11.3675 11.4082 11.5764 11.6167 11.8874 12.1055 12.3087 12.4076 12.4486 12.5048 12.7272 12.8033 12.8967 13.0364 13.2064 13.3627 13.4236 13.5493 13.7285 13.8208 13.8270 14.2158 14.3740 14.4651 14.7417 14.8833 15.1411 15.1881 15.6290 17.1137 17.1405 17.3718 17.6029 17.8529 17.9070 18.0124 18.2968 19.7938 19.8754 20.3084 20.4729 20.6947 20.7547 21.0383 21.0400 21.4927 21.6521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 3934 PWs) bands (ev): 0.5808 0.5926 0.5950 0.5989 0.6032 0.6045 0.6077 0.6099 0.6127 0.6158 0.6187 0.6232 0.6280 0.6295 0.6379 0.6404 0.9981 1.0147 1.0177 1.0284 1.0317 1.0389 1.0432 1.0484 1.0547 1.0561 1.0695 1.0706 1.0816 1.0886 1.1005 1.1029 1.1078 1.1217 1.1287 1.1333 1.1448 1.1481 1.1567 1.1715 4.4706 4.4713 7.5653 7.5992 7.9327 7.9523 8.7751 8.8437 9.7344 9.7428 10.0214 10.1309 10.2563 10.4545 10.5399 10.6262 10.8799 10.9357 11.0117 11.0889 11.1056 11.1972 11.2578 11.3739 11.4218 11.5010 11.5586 11.6818 11.7908 11.9914 12.1359 12.3808 12.4296 12.5544 12.6660 12.9128 13.3128 13.4177 13.5305 13.5954 13.7427 13.8547 13.9638 14.0671 14.1964 14.2695 14.4300 14.5935 15.2987 15.4215 15.7371 15.8267 16.9544 17.2704 17.9663 18.1702 18.2055 18.3389 18.6513 18.8321 18.9827 19.1200 19.2264 19.3972 20.2173 20.2200 20.7499 20.8541 21.4040 21.4596 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 3941 PWs) bands (ev): 0.5822 0.5890 0.5953 0.5981 0.6000 0.6010 0.6041 0.6066 0.6123 0.6161 0.6184 0.6208 0.6270 0.6305 0.6371 0.6377 1.0019 1.0107 1.0222 1.0279 1.0301 1.0357 1.0441 1.0486 1.0580 1.0601 1.0623 1.0728 1.0775 1.0799 1.0886 1.0921 1.1052 1.1197 1.1282 1.1369 1.1402 1.1541 1.1631 1.1725 5.2888 5.2909 6.5022 6.5073 8.1569 8.1794 8.5948 8.6340 9.6863 9.7088 9.7788 9.8613 10.3702 10.5050 10.6230 10.6801 10.8924 10.9495 10.9828 11.1000 11.2124 11.2878 11.3582 11.4708 11.5920 11.7189 11.7721 11.8185 11.9264 12.1276 12.3122 12.4360 12.5760 12.6047 12.7330 12.8786 13.0299 13.2295 13.2864 13.4379 13.5213 13.6095 13.6581 13.7657 14.1647 14.3686 14.6407 14.6914 14.7808 15.0503 15.2972 15.4792 17.2157 17.2764 17.6609 17.7533 18.3537 18.4413 18.9624 19.0706 19.2209 19.2306 19.6078 19.6379 19.9156 19.9527 20.0992 20.1694 20.9331 21.0660 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 3958 PWs) bands (ev): 0.5823 0.5869 0.5891 0.5913 0.5994 0.6016 0.6050 0.6052 0.6138 0.6168 0.6174 0.6218 0.6257 0.6288 0.6357 0.6366 1.0084 1.0145 1.0199 1.0238 1.0302 1.0348 1.0412 1.0477 1.0537 1.0581 1.0619 1.0658 1.0755 1.0816 1.0840 1.0924 1.1118 1.1211 1.1265 1.1323 1.1436 1.1489 1.1567 1.1666 6.0518 6.0566 7.0651 7.0747 7.2431 7.2483 8.0111 8.0243 9.6922 9.7872 9.9913 10.0126 10.1194 10.1738 10.4973 10.5514 10.7647 10.8197 10.9017 10.9566 11.2357 11.3267 11.3614 11.5554 11.7365 11.7506 11.9085 11.9896 12.0784 12.1796 12.3326 12.4029 12.6742 12.7195 12.8196 12.8749 12.9516 13.0799 13.1321 13.2349 13.4089 13.5201 13.5748 13.6752 13.8878 13.9964 14.1224 14.2720 15.3803 15.5551 15.8910 15.9174 16.8313 16.8861 17.3222 17.4156 18.3453 18.3982 18.6064 18.6861 18.7823 18.9591 19.0261 19.1708 20.5241 20.6219 21.2332 21.2575 21.8707 21.9029 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4270 0.0964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 3956 PWs) bands (ev): 0.5811 0.5909 0.5927 0.5975 0.6007 0.6021 0.6061 0.6075 0.6116 0.6152 0.6203 0.6220 0.6251 0.6316 0.6406 0.6414 0.9992 1.0109 1.0211 1.0229 1.0366 1.0381 1.0448 1.0472 1.0517 1.0573 1.0676 1.0713 1.0781 1.0838 1.1000 1.1016 1.1152 1.1204 1.1212 1.1334 1.1400 1.1450 1.1565 1.1749 4.7499 4.7502 7.6007 7.6670 7.8696 7.9311 8.5814 8.6243 9.4773 9.5145 9.8433 9.9994 10.3937 10.4639 10.5199 10.7360 10.8576 10.8744 11.0258 11.0330 11.1563 11.2036 11.3383 11.3431 11.4580 11.4995 11.5931 11.6856 11.9118 12.0040 12.0443 12.5548 12.5707 12.6124 12.8620 12.9856 13.2356 13.2747 13.4844 13.5213 13.6308 13.6363 13.7754 13.9475 14.0731 14.0839 14.3377 14.4502 15.3857 15.6550 15.7994 15.8463 16.5763 16.9981 17.7479 18.0230 18.1111 18.2824 18.3388 18.4642 19.1802 19.1995 20.1911 20.3210 20.3878 20.4051 20.6240 20.7548 21.4264 21.4585 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 3914 PWs) bands (ev): 0.5824 0.5875 0.5920 0.5943 0.5970 0.6008 0.6028 0.6058 0.6113 0.6148 0.6192 0.6242 0.6255 0.6303 0.6398 0.6408 1.0027 1.0082 1.0195 1.0249 1.0306 1.0358 1.0430 1.0484 1.0552 1.0587 1.0643 1.0690 1.0770 1.0853 1.0928 1.0989 1.1072 1.1175 1.1216 1.1276 1.1419 1.1508 1.1588 1.1719 5.5527 5.5546 6.7276 6.7326 8.1285 8.1533 8.5525 8.6036 9.2548 9.2783 9.6499 9.7213 10.3836 10.5043 10.6137 10.7373 10.8403 10.8831 10.9713 11.0877 11.1646 11.2422 11.2718 11.3222 11.6803 11.7228 11.8013 11.9152 12.0092 12.1635 12.2974 12.4516 12.5969 12.7059 12.7543 12.9455 13.0603 13.1134 13.2589 13.3533 13.4467 13.4670 13.5758 13.6625 14.0632 14.1837 14.4057 14.6122 14.6695 14.8248 15.1500 15.3805 17.0674 17.1752 17.8125 17.8696 18.2165 18.3146 18.5656 18.6440 19.2913 19.3796 19.7149 19.8203 20.8226 20.8823 21.4501 21.5064 21.7227 21.8424 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 3940 PWs) bands (ev): 0.5829 0.5857 0.5884 0.5898 0.5961 0.6003 0.6011 0.6035 0.6142 0.6168 0.6196 0.6232 0.6271 0.6302 0.6373 0.6380 1.0013 1.0040 1.0173 1.0205 1.0331 1.0341 1.0398 1.0443 1.0542 1.0582 1.0637 1.0709 1.0793 1.0868 1.0903 1.0972 1.1119 1.1180 1.1248 1.1296 1.1399 1.1427 1.1508 1.1623 6.2955 6.2992 7.2188 7.2382 7.4761 7.5001 8.1407 8.1614 9.2822 9.3223 9.5985 9.6667 10.2263 10.3110 10.4880 10.5509 10.7947 10.8396 10.8867 10.9432 11.1501 11.2074 11.3101 11.3935 11.6952 11.7259 11.8076 11.9067 12.0431 12.1430 12.2731 12.3548 12.5733 12.7075 12.7902 12.8746 12.9815 13.0831 13.2224 13.2696 13.3733 13.4300 13.5405 13.6025 13.8453 13.8998 14.0013 14.1605 14.8996 15.0679 15.3893 15.4032 16.3349 16.3995 16.8304 16.9067 18.7985 18.8522 19.1597 19.2540 20.3227 20.3841 20.6104 20.6536 21.0187 21.1888 21.5022 21.5287 22.0830 22.1472 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 3948 PWs) bands (ev): 0.5850 0.5857 0.5887 0.5895 0.5912 0.5958 0.5984 0.5998 0.6193 0.6193 0.6216 0.6266 0.6268 0.6309 0.6349 0.6352 0.9976 1.0003 1.0066 1.0133 1.0193 1.0233 1.0333 1.0338 1.0668 1.0713 1.0720 1.0826 1.0874 1.0915 1.0943 1.0998 1.1141 1.1158 1.1261 1.1296 1.1299 1.1322 1.1393 1.1497 6.9538 6.9582 7.5533 7.6084 7.7794 7.8658 8.0897 8.1235 8.9862 9.0146 9.1948 9.3227 10.0226 10.1420 10.2427 10.2486 10.8517 10.9253 10.9506 11.0008 11.0160 11.0971 11.1138 11.3267 11.3268 11.4233 11.4718 11.6510 11.6568 11.6919 11.7795 11.8296 12.8194 12.9395 12.9549 13.0616 13.1744 13.2773 13.3018 13.3586 13.3883 13.5832 13.6261 13.6958 13.7110 13.8880 13.9288 13.9311 14.7524 14.9491 14.9824 15.1484 15.6636 15.7376 15.9332 16.0351 19.9640 20.0156 20.2628 20.4080 21.2908 21.4273 22.1579 22.1894 22.2629 22.3157 22.3881 22.4657 22.4907 22.6436 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 3941 PWs) bands (ev): 0.5831 0.5908 0.5917 0.5966 0.5981 0.6013 0.6051 0.6070 0.6128 0.6162 0.6165 0.6228 0.6257 0.6279 0.6393 0.6407 1.0049 1.0139 1.0217 1.0263 1.0303 1.0323 1.0367 1.0453 1.0595 1.0644 1.0672 1.0729 1.0773 1.0810 1.0901 1.0958 1.1053 1.1144 1.1250 1.1281 1.1485 1.1555 1.1633 1.1736 5.2910 5.2929 6.5114 6.5130 8.1433 8.1713 8.5918 8.6358 9.6483 9.6728 9.8255 9.8711 10.3853 10.5404 10.6318 10.7795 10.8223 10.8995 10.9330 11.0676 11.1395 11.2294 11.2758 11.3062 11.5199 11.6406 11.7797 11.9123 12.1222 12.3325 12.4291 12.5485 12.6240 12.6774 12.7921 12.8656 13.0135 13.2376 13.2739 13.3753 13.4960 13.6765 13.7321 13.8670 14.1767 14.3424 14.5182 14.6626 14.8420 14.8951 15.2320 15.3304 17.1896 17.3584 17.5840 17.6436 18.2886 18.3261 18.7404 18.7980 19.1090 19.1866 19.3939 19.4282 20.4067 20.4318 20.6305 20.6965 21.1126 21.1185 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.8870 ev ! total energy = -945.06994145 Ry Harris-Foulkes estimate = -945.06994146 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -260.02904195 Ry hartree contribution = 245.74810744 Ry xc contribution = -269.64788359 Ry ewald contribution = -661.14099892 Ry smearing contrib. (-TS) = -0.00012443 Ry convergence has been achieved in 9 iterations Writing output data file GaPt.save init_run : 4.60s CPU 2.48s WALL ( 1 calls) electrons : 91.10s CPU 53.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 1.88s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 73.06s CPU 44.01s WALL ( 10 calls) sum_band : 13.77s CPU 7.45s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.12s CPU 0.06s WALL ( 10 calls) newd : 4.26s CPU 2.21s WALL ( 10 calls) mix_rho : 0.12s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.05s WALL ( 231 calls) cegterg : 71.83s CPU 43.36s WALL ( 110 calls) Called by sum_band: sum_band:bec : 3.48s CPU 1.76s WALL ( 110 calls) addusdens : 0.96s CPU 0.61s WALL ( 10 calls) Called by *egterg: h_psi : 46.92s CPU 26.82s WALL ( 461 calls) s_psi : 4.94s CPU 2.65s WALL ( 461 calls) g_psi : 0.03s CPU 0.02s WALL ( 340 calls) cdiaghg : 18.02s CPU 12.39s WALL ( 439 calls) cegterg:over : 2.33s CPU 1.42s WALL ( 340 calls) cegterg:upda : 1.14s CPU 0.70s WALL ( 340 calls) cegterg:last : 0.25s CPU 0.24s WALL ( 110 calls) cdiaghg:chol : 0.81s CPU 0.56s WALL ( 439 calls) cdiaghg:inve : 0.48s CPU 0.38s WALL ( 439 calls) cdiaghg:para : 1.16s CPU 0.80s WALL ( 878 calls) Called by h_psi: h_psi:vloc : 38.12s CPU 22.07s WALL ( 461 calls) h_psi:vnl : 8.74s CPU 4.74s WALL ( 461 calls) add_vuspsi : 5.44s CPU 2.95s WALL ( 461 calls) General routines calbec : 4.55s CPU 2.42s WALL ( 571 calls) fft : 0.53s CPU 0.27s WALL ( 304 calls) ffts : 0.08s CPU 0.04s WALL ( 80 calls) fftw : 44.36s CPU 25.41s WALL ( 160268 calls) interpolate : 0.18s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 31.34s CPU 17.86s WALL ( 160652 calls) PWSCF : 1m39.85s CPU 1m 1.08s WALL This run was terminated on: 8: 7:23 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=