Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:18 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 66 27 7 4280 1139 163 Max 67 28 8 4291 1162 170 Sum 4807 1993 547 308431 82539 11931 bravais-lattice index = 14 lattice parameter (alat) = 12.8237 a.u. unit-cell volume = 2093.2581 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 5 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.823681 celldm(2)= 1.000000 celldm(3)= 1.146183 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.146183 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.872461 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 N 5.00 14.00670 N( 1.00) K 9.00 39.09830 K( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) Au 11.00 196.96660 Au( 1.00) 6 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2908203), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2908203), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2908203), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2908203), wk = 0.1250000 k( 9) = ( -0.2500000 -0.4330127 0.2908203), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 308431 G-vectors FFT dimensions: ( 90, 90, 100) Smooth grid: 82539 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 290, 128) NL pseudopotentials 0.75 Mb ( 145, 338) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4282) G-vector shells 0.02 Mb ( 2116) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 290, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 1.32 Mb ( 338, 2, 128) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.98030, renormalised to 106.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 15.2 secs total energy = -604.39528139 Ry Harris-Foulkes estimate = -613.09655730 Ry estimated scf accuracy < 10.29534227 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-03, avg # of iterations = 4.2 total cpu time spent up to now is 25.4 secs total energy = -593.35783463 Ry Harris-Foulkes estimate = -640.04729643 Ry estimated scf accuracy < 221.07519137 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-03, avg # of iterations = 5.0 total cpu time spent up to now is 35.5 secs total energy = -611.16056055 Ry Harris-Foulkes estimate = -612.20419275 Ry estimated scf accuracy < 2.23292212 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 2.0 total cpu time spent up to now is 41.9 secs total energy = -611.51924236 Ry Harris-Foulkes estimate = -611.60597299 Ry estimated scf accuracy < 0.26855271 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 48.0 secs total energy = -611.52956617 Ry Harris-Foulkes estimate = -611.60525050 Ry estimated scf accuracy < 0.19870714 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.9 total cpu time spent up to now is 54.3 secs total energy = -611.56867444 Ry Harris-Foulkes estimate = -611.58403847 Ry estimated scf accuracy < 0.05194820 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-05, avg # of iterations = 3.3 total cpu time spent up to now is 60.6 secs total energy = -611.57649843 Ry Harris-Foulkes estimate = -611.57684598 Ry estimated scf accuracy < 0.00064423 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.08E-07, avg # of iterations = 9.1 total cpu time spent up to now is 72.9 secs total energy = -611.57757626 Ry Harris-Foulkes estimate = -611.57771279 Ry estimated scf accuracy < 0.00050564 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-07, avg # of iterations = 6.1 total cpu time spent up to now is 80.0 secs total energy = -611.57759391 Ry Harris-Foulkes estimate = -611.57760926 Ry estimated scf accuracy < 0.00006550 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 5.0 total cpu time spent up to now is 88.9 secs total energy = -611.57760180 Ry Harris-Foulkes estimate = -611.57760562 Ry estimated scf accuracy < 0.00000987 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 96.5 secs total energy = -611.57760400 Ry Harris-Foulkes estimate = -611.57760435 Ry estimated scf accuracy < 0.00000070 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-10, avg # of iterations = 4.0 total cpu time spent up to now is 106.0 secs total energy = -611.57760428 Ry Harris-Foulkes estimate = -611.57760447 Ry estimated scf accuracy < 0.00000057 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-10, avg # of iterations = 2.0 total cpu time spent up to now is 112.1 secs total energy = -611.57760436 Ry Harris-Foulkes estimate = -611.57760437 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 120.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10345 PWs) bands (ev): -25.9118 -25.9118 -14.7784 -14.7784 -14.6690 -14.6690 -14.5646 -14.5646 -14.5642 -14.5642 -14.5523 -14.5523 -14.5521 -14.5521 -9.5986 -9.5986 -9.3468 -9.3468 -9.3211 -9.3211 -5.9065 -5.9065 -5.4063 -5.4063 -5.4016 -5.4016 -3.8726 -3.8726 -3.3706 -3.3706 -3.3345 -3.3345 -3.3313 -3.3313 -2.3068 -2.3068 -2.2977 -2.2977 -1.9341 -1.9341 -1.7991 -1.7991 -1.7397 -1.7397 -1.6484 -1.6484 -1.4198 -1.4198 -1.2427 -1.2427 -1.2061 -1.2061 -1.0425 -1.0425 -0.9908 -0.9908 -0.9129 -0.9129 -0.7743 -0.7743 -0.6155 -0.6155 -0.6072 -0.6072 -0.3640 -0.3640 -0.3289 -0.3289 -0.2521 -0.2521 -0.1495 -0.1495 -0.1341 -0.1341 0.0613 0.0613 0.1924 0.1924 0.2750 0.2750 0.6553 0.6553 0.9247 0.9247 1.0196 1.0196 1.0300 1.0300 1.1543 1.1543 1.3526 1.3526 1.5764 1.5764 2.1026 2.1026 2.1126 2.1126 2.2719 2.2719 2.6962 2.6962 2.8925 2.8925 3.6495 3.6495 3.6925 3.6925 4.7740 4.7740 6.0445 6.0445 6.2774 6.2774 6.9805 6.9805 7.7633 7.7633 7.7877 7.7877 7.8082 7.8082 8.4379 8.4379 8.5523 8.5523 8.8219 8.8219 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0009 0.0009 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 0.0000 0.0000 k = 0.0000 0.0000 0.2908 ( 10363 PWs) bands (ev): -25.9118 -25.9118 -14.7641 -14.7641 -14.6843 -14.6843 -14.5757 -14.5751 -14.5726 -14.5721 -14.5441 -14.5441 -14.5410 -14.5409 -9.5988 -9.5987 -9.3470 -9.3469 -9.3213 -9.3212 -5.7438 -5.7434 -5.4287 -5.4283 -5.4226 -5.4222 -4.5610 -4.5603 -3.2564 -3.2513 -3.2454 -3.2397 -2.6083 -2.6080 -2.3805 -2.3603 -2.3496 -2.3277 -1.7805 -1.7745 -1.7333 -1.7292 -1.6758 -1.6380 -1.5812 -1.5653 -1.4273 -1.4096 -1.3596 -1.3558 -1.2740 -1.2351 -1.1962 -1.1594 -1.1088 -1.1064 -1.0423 -1.0329 -0.8588 -0.8227 -0.8209 -0.7798 -0.7719 -0.7682 -0.6051 -0.6043 -0.2997 -0.2565 -0.2203 -0.1894 -0.1864 -0.1598 -0.1014 -0.0963 0.1719 0.1967 0.3631 0.3971 0.4113 0.4286 0.6782 0.7021 0.9303 0.9401 1.0103 1.0225 1.1007 1.1183 1.1517 1.1594 1.3637 1.3695 1.6011 1.6026 1.9897 1.9954 2.0055 2.0093 2.1425 2.1460 2.7197 2.7374 2.9736 2.9840 3.6100 3.6104 3.6258 3.6300 4.8896 4.8937 6.0525 6.0748 6.2772 6.3040 7.0768 7.0906 7.6916 7.6955 7.9812 8.0477 8.0587 8.1292 8.5079 8.5188 8.6507 8.6815 8.7249 8.7665 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2876 0.2814 0.1117 0.0849 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10355 PWs) bands (ev): -25.9118 -25.9118 -14.7684 -14.7684 -14.6621 -14.6620 -14.5802 -14.5802 -14.5746 -14.5745 -14.5494 -14.5494 -14.5476 -14.5476 -9.5984 -9.5980 -9.3467 -9.3464 -9.3203 -9.3203 -5.8073 -5.8070 -5.4400 -5.4399 -5.4165 -5.4165 -4.2245 -4.2234 -3.3627 -3.3583 -3.3123 -3.3079 -2.9282 -2.9269 -2.3381 -2.3372 -2.3080 -2.3039 -1.8754 -1.8512 -1.7796 -1.7699 -1.6926 -1.6869 -1.6481 -1.6427 -1.4826 -1.4663 -1.3570 -1.3541 -1.0990 -1.0990 -1.0492 -1.0434 -0.9420 -0.9366 -0.8997 -0.8862 -0.7989 -0.7714 -0.7002 -0.6782 -0.6071 -0.5758 -0.5312 -0.5183 -0.4182 -0.4078 -0.3411 -0.3298 -0.2149 -0.2057 -0.0469 -0.0466 0.1924 0.1938 0.2794 0.3005 0.4183 0.4221 0.6601 0.6877 0.8980 0.9123 1.0136 1.0175 1.1038 1.1054 1.1483 1.1558 1.3279 1.3285 1.4909 1.4974 1.9127 1.9212 2.0753 2.0766 2.1640 2.1782 2.2891 2.2928 2.7319 2.7376 3.5943 3.5963 3.6501 3.6529 5.4736 5.4833 6.1594 6.1732 6.4940 6.4999 7.1418 7.1434 7.4613 7.4663 7.8049 7.8131 8.1463 8.1541 8.4241 8.4246 8.5997 8.6029 8.7928 8.8208 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5606 0.5251 0.0206 0.0169 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 0.0000 0.0000 k = 0.0000 0.2887 0.2908 ( 10317 PWs) bands (ev): -25.9118 -25.9118 -14.7600 -14.7600 -14.6718 -14.6718 -14.5813 -14.5811 -14.5729 -14.5728 -14.5547 -14.5546 -14.5421 -14.5420 -9.5985 -9.5981 -9.3469 -9.3465 -9.3205 -9.3203 -5.6951 -5.6947 -5.4976 -5.4971 -5.4444 -5.4436 -4.4169 -4.4158 -3.3165 -3.3162 -3.2472 -3.2454 -2.6877 -2.6869 -2.3945 -2.3884 -2.3365 -2.3299 -1.8318 -1.8246 -1.7584 -1.7520 -1.6353 -1.6247 -1.5862 -1.5782 -1.4662 -1.4495 -1.4044 -1.3888 -1.2151 -1.1897 -1.1114 -1.0923 -1.0498 -1.0347 -0.9029 -0.8778 -0.8438 -0.8272 -0.7934 -0.7651 -0.6784 -0.6560 -0.6006 -0.5701 -0.4185 -0.4124 -0.2912 -0.2708 -0.2032 -0.1594 0.0360 0.0605 0.1750 0.1948 0.3359 0.3603 0.4762 0.4947 0.6609 0.6918 0.9042 0.9149 1.0199 1.0345 1.0952 1.1117 1.1643 1.1823 1.3281 1.3317 1.5032 1.5079 1.9355 1.9497 2.0216 2.0273 2.1333 2.1488 2.2343 2.2484 2.7668 2.7673 3.5775 3.5804 3.6076 3.6128 5.5368 5.5466 6.2013 6.2165 6.4796 6.4968 7.1543 7.1733 7.5606 7.5767 8.0083 8.0280 8.1636 8.1777 8.4212 8.4491 8.5622 8.6038 8.7114 8.7219 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8139 0.7802 0.3237 0.2467 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10314 PWs) bands (ev): -25.9118 -25.9118 -14.7569 -14.7569 -14.6550 -14.6550 -14.5951 -14.5951 -14.5797 -14.5797 -14.5517 -14.5517 -14.5454 -14.5454 -9.5978 -9.5978 -9.3463 -9.3463 -9.3195 -9.3195 -5.6091 -5.6091 -5.5676 -5.5676 -5.4291 -5.4291 -4.4520 -4.4520 -3.3694 -3.3694 -3.2665 -3.2665 -2.5734 -2.5734 -2.4088 -2.4088 -2.3590 -2.3590 -1.7817 -1.7817 -1.7381 -1.7381 -1.6059 -1.6059 -1.5710 -1.5710 -1.4542 -1.4542 -1.3961 -1.3961 -1.3539 -1.3539 -1.0092 -1.0092 -0.9430 -0.9430 -0.8995 -0.8995 -0.8348 -0.8348 -0.7766 -0.7766 -0.6394 -0.6394 -0.4937 -0.4937 -0.4290 -0.4290 -0.3490 -0.3490 -0.0813 -0.0813 0.0155 0.0155 0.2187 0.2187 0.3061 0.3061 0.5315 0.5315 0.7444 0.7444 0.9362 0.9362 1.0162 1.0162 1.1183 1.1183 1.2122 1.2122 1.3051 1.3051 1.3372 1.3372 1.4270 1.4270 2.0298 2.0298 2.0827 2.0827 2.1984 2.1984 2.6709 2.6709 3.5904 3.5904 3.6377 3.6377 5.6987 5.6987 6.6231 6.6231 6.8137 6.8137 7.1498 7.1498 7.3592 7.3592 7.8260 7.8260 8.2623 8.2623 8.4873 8.4873 8.5937 8.5937 8.7000 8.7000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6292 0.6292 0.0498 0.0498 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 0.0000 0.0000 k = 0.0000-0.5774 0.2908 ( 10290 PWs) bands (ev): -25.9118 -25.9117 -14.7558 -14.7558 -14.6553 -14.6553 -14.5848 -14.5847 -14.5819 -14.5818 -14.5624 -14.5623 -14.5437 -14.5437 -9.5980 -9.5978 -9.3465 -9.3464 -9.3197 -9.3194 -5.6291 -5.6284 -5.5593 -5.5581 -5.4770 -5.4759 -4.2785 -4.2770 -3.3284 -3.3277 -3.2771 -3.2759 -2.8458 -2.8452 -2.3702 -2.3690 -2.3173 -2.3134 -1.8895 -1.8722 -1.6985 -1.6904 -1.6438 -1.6288 -1.5876 -1.5795 -1.4800 -1.4573 -1.4207 -1.3800 -1.2912 -1.2771 -1.0955 -1.0906 -1.0033 -0.9965 -0.8782 -0.8549 -0.8146 -0.8000 -0.6666 -0.6264 -0.5387 -0.5019 -0.4850 -0.4696 -0.4374 -0.4251 -0.3863 -0.3291 -0.0650 -0.0493 -0.0447 0.0186 0.0947 0.1259 0.3378 0.3871 0.4765 0.5158 0.6799 0.7063 0.8751 0.8923 1.0459 1.0617 1.1332 1.1598 1.2074 1.2209 1.2788 1.2820 1.3719 1.3855 1.4265 1.4695 2.0484 2.0538 2.0871 2.0933 2.2354 2.2394 2.6689 2.6712 3.5642 3.5658 3.5916 3.5943 5.6734 5.6776 6.6934 6.7071 6.8775 6.8946 7.1151 7.1674 7.2969 7.3435 7.9428 7.9641 8.0947 8.1153 8.4526 8.4824 8.5231 8.5551 8.7504 8.7800 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9211 0.9121 0.6086 0.5598 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10308 PWs) bands (ev): -25.9118 -25.9118 -14.7572 -14.7571 -14.6540 -14.6539 -14.5944 -14.5943 -14.5825 -14.5822 -14.5506 -14.5505 -14.5453 -14.5452 -9.5980 -9.5976 -9.3465 -9.3461 -9.3198 -9.3192 -5.6490 -5.6487 -5.4855 -5.4842 -5.4693 -5.4678 -4.4623 -4.4618 -3.3284 -3.3232 -3.2942 -3.2885 -2.6332 -2.6300 -2.4011 -2.3859 -2.3266 -2.3134 -1.7815 -1.7591 -1.7046 -1.6906 -1.6681 -1.6612 -1.5822 -1.5553 -1.4861 -1.4681 -1.3869 -1.3661 -1.2525 -1.2385 -1.1694 -1.1429 -1.0629 -1.0304 -0.9376 -0.9106 -0.8637 -0.8127 -0.7235 -0.7026 -0.5425 -0.5067 -0.4955 -0.4523 -0.4110 -0.3611 -0.3008 -0.2731 -0.1903 -0.1569 -0.0034 0.0202 0.1783 0.2158 0.2673 0.2805 0.5269 0.5398 0.6833 0.7399 0.8785 0.8905 1.0330 1.0815 1.0913 1.1305 1.2175 1.2294 1.2968 1.3144 1.3459 1.3663 1.5596 1.5814 2.0170 2.0241 2.0583 2.0655 2.1834 2.1956 2.5473 2.5742 3.6008 3.6024 3.6324 3.6344 6.0563 6.1076 6.1376 6.2009 6.8571 6.9463 7.0338 7.1286 7.3473 7.3529 7.9616 7.9780 8.2944 8.3065 8.4175 8.4439 8.4678 8.4937 8.5976 8.6196 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4411 0.4129 0.0722 0.0630 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 0.0000 0.0000 k = 0.2500 0.4330 0.2908 ( 10306 PWs) bands (ev): -25.9118 -25.9118 -14.7518 -14.7516 -14.6596 -14.6596 -14.5928 -14.5926 -14.5834 -14.5831 -14.5544 -14.5543 -14.5424 -14.5423 -9.5981 -9.5978 -9.3466 -9.3463 -9.3198 -9.3194 -5.5956 -5.5952 -5.5097 -5.5087 -5.4931 -5.4924 -4.4923 -4.4908 -3.3116 -3.3103 -3.2528 -3.2505 -2.5982 -2.5967 -2.4025 -2.4005 -2.3596 -2.3572 -1.8437 -1.8228 -1.7015 -1.6878 -1.6284 -1.6161 -1.4848 -1.4788 -1.4459 -1.4325 -1.3893 -1.3610 -1.3471 -1.3093 -1.2008 -1.1646 -1.1060 -1.0892 -0.9474 -0.9291 -0.7985 -0.7925 -0.7018 -0.6942 -0.5467 -0.5248 -0.5138 -0.4794 -0.4519 -0.4352 -0.3192 -0.2741 -0.1568 -0.1180 0.0335 0.0619 0.1658 0.1909 0.2947 0.3219 0.4948 0.5629 0.6637 0.7052 0.8838 0.9102 1.0320 1.0892 1.1409 1.1491 1.2020 1.2165 1.2787 1.3142 1.3535 1.3697 1.5403 1.5607 1.9818 1.9867 2.0878 2.1088 2.2084 2.2192 2.5375 2.5699 3.5851 3.5858 3.6146 3.6170 6.1196 6.1457 6.2328 6.2689 6.8872 6.9307 7.1119 7.1854 7.2722 7.3116 8.0645 8.0752 8.1914 8.2154 8.4761 8.4903 8.5898 8.6249 8.7170 8.7486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7151 0.7038 0.2227 0.1935 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 0.0000 0.0000 k =-0.2500-0.4330 0.2908 ( 10306 PWs) bands (ev): -25.9118 -25.9118 -14.7597 -14.7595 -14.6519 -14.6518 -14.5828 -14.5826 -14.5725 -14.5720 -14.5616 -14.5615 -14.5559 -14.5558 -9.5981 -9.5976 -9.3466 -9.3462 -9.3199 -9.3191 -5.6928 -5.6926 -5.5481 -5.5468 -5.4752 -5.4736 -4.0189 -4.0188 -3.3400 -3.3391 -3.2934 -3.2931 -3.1478 -3.1470 -2.3128 -2.3100 -2.3039 -2.3026 -1.8569 -1.8382 -1.8166 -1.7967 -1.6589 -1.6526 -1.5676 -1.5593 -1.4652 -1.4594 -1.4092 -1.3708 -1.2960 -1.2524 -1.2157 -1.1798 -1.1215 -1.0848 -0.7291 -0.6957 -0.6615 -0.6394 -0.5974 -0.5773 -0.5385 -0.5161 -0.4931 -0.4514 -0.3515 -0.3335 -0.2893 -0.2657 -0.1625 -0.1285 -0.0000 0.0229 0.0750 0.1007 0.1534 0.1874 0.5466 0.5798 0.6008 0.6712 0.7995 0.8159 1.0388 1.1004 1.1207 1.1641 1.2074 1.2384 1.2940 1.3343 1.3660 1.3895 1.5841 1.5864 2.0950 2.1016 2.1183 2.1242 2.2492 2.2523 2.5194 2.5505 3.5473 3.5492 3.5632 3.5668 6.0130 6.0625 6.1289 6.1854 6.8229 6.8419 7.1330 7.1544 7.5008 7.5263 7.9097 7.9407 8.1281 8.1609 8.3025 8.3273 8.3762 8.3830 8.9227 8.9283 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9758 0.9722 0.9263 0.9057 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 0.0000 0.0000 the Fermi energy is 3.5976 ev ! total energy = -611.57760437 Ry Harris-Foulkes estimate = -611.57760437 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.36750485 Ry hartree contribution = 185.14009197 Ry xc contribution = -209.13987250 Ry ewald contribution = -342.20853248 Ry smearing contrib. (-TS) = -0.00178652 Ry convergence has been achieved in 14 iterations Writing output data file KNiAu3xCNx6.save init_run : 7.16s CPU 4.25s WALL ( 1 calls) electrons : 166.37s CPU 111.63s WALL ( 1 calls) Called by init_run: wfcinit : 4.82s CPU 2.73s WALL ( 1 calls) potinit : 0.26s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 125.58s CPU 89.71s WALL ( 14 calls) sum_band : 30.60s CPU 16.46s WALL ( 14 calls) v_of_rho : 0.72s CPU 0.38s WALL ( 15 calls) v_h : 0.07s CPU 0.03s WALL ( 15 calls) v_xc : 0.66s CPU 0.35s WALL ( 15 calls) newd : 8.70s CPU 4.67s WALL ( 15 calls) mix_rho : 0.63s CPU 0.33s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.14s WALL ( 261 calls) cegterg : 122.27s CPU 87.90s WALL ( 126 calls) Called by sum_band: sum_band:bec : 3.04s CPU 1.57s WALL ( 126 calls) addusdens : 5.44s CPU 3.23s WALL ( 14 calls) Called by *egterg: h_psi : 81.58s CPU 52.00s WALL ( 618 calls) s_psi : 5.66s CPU 3.78s WALL ( 618 calls) g_psi : 0.05s CPU 0.05s WALL ( 483 calls) cdiaghg : 27.62s CPU 25.24s WALL ( 609 calls) cegterg:over : 3.65s CPU 3.53s WALL ( 483 calls) cegterg:upda : 3.10s CPU 2.34s WALL ( 483 calls) cegterg:last : 0.86s CPU 0.89s WALL ( 135 calls) cdiaghg:chol : 1.12s CPU 1.03s WALL ( 609 calls) cdiaghg:inve : 0.73s CPU 0.71s WALL ( 609 calls) cdiaghg:para : 1.80s CPU 1.82s WALL ( 1218 calls) Called by h_psi: h_psi:vloc : 68.75s CPU 43.46s WALL ( 618 calls) h_psi:vnl : 12.65s CPU 8.45s WALL ( 618 calls) add_vuspsi : 6.69s CPU 4.40s WALL ( 618 calls) General routines calbec : 9.10s CPU 5.65s WALL ( 744 calls) fft : 2.55s CPU 1.34s WALL ( 449 calls) ffts : 0.20s CPU 0.10s WALL ( 116 calls) fftw : 81.21s CPU 49.68s WALL ( 217576 calls) interpolate : 0.65s CPU 0.33s WALL ( 116 calls) Parallel routines fft_scatter : 56.66s CPU 35.45s WALL ( 218141 calls) PWSCF : 3m 1.53s CPU 2m 5.71s WALL This run was terminated on: 23:10:24 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=