Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:15 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 111 32 8 9257 1420 200 Max 112 33 9 9266 1439 209 Sum 8041 2335 637 666785 102973 14651 bravais-lattice index = 14 lattice parameter (alat) = 13.5134 a.u. unit-cell volume = 2443.3797 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 5 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 13.513431 celldm(2)= 1.000000 celldm(3)= 1.143309 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 1.143309 ) 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 0.874654 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Cd 12.00 112.41100 Cd( 1.00) N 5.00 14.00670 N( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) Ag 11.00 107.86820 Ag( 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 0.2915515), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2915515), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2915515), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2915515), wk = 0.1250000 k( 9) = ( -0.2500000 -0.4330127 0.2915515), 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: 666785 G-vectors FFT dimensions: ( 120, 120, 125) Smooth grid: 102973 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 384, 130) NL pseudopotentials 0.99 Mb ( 192, 338) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.07 Mb ( 9262) G-vector shells 0.03 Mb ( 4402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.05 Mb ( 384, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.34 Mb ( 338, 2, 130) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 107.97180, renormalised to 108.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 18.7 secs total energy = -608.22441526 Ry Harris-Foulkes estimate = -610.45964578 Ry estimated scf accuracy < 3.05339545 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 4.3 total cpu time spent up to now is 29.2 secs total energy = -608.00915889 Ry Harris-Foulkes estimate = -610.47911300 Ry estimated scf accuracy < 5.47686796 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-03, avg # of iterations = 3.8 total cpu time spent up to now is 38.7 secs total energy = -609.25935190 Ry Harris-Foulkes estimate = -609.62918541 Ry estimated scf accuracy < 1.07083738 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-04, avg # of iterations = 2.1 total cpu time spent up to now is 46.0 secs total energy = -609.40912644 Ry Harris-Foulkes estimate = -609.41556703 Ry estimated scf accuracy < 0.01382473 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 6.7 total cpu time spent up to now is 59.8 secs total energy = -609.41574973 Ry Harris-Foulkes estimate = -609.41721751 Ry estimated scf accuracy < 0.00308426 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 2.0 total cpu time spent up to now is 68.0 secs total energy = -609.41629511 Ry Harris-Foulkes estimate = -609.41658663 Ry estimated scf accuracy < 0.00062404 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 2.3 total cpu time spent up to now is 76.6 secs total energy = -609.41642391 Ry Harris-Foulkes estimate = -609.41645443 Ry estimated scf accuracy < 0.00005727 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 85.4 secs total energy = -609.41643786 Ry Harris-Foulkes estimate = -609.41643817 Ry estimated scf accuracy < 0.00000136 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 94.6 secs total energy = -609.41643822 Ry Harris-Foulkes estimate = -609.41643826 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-11, avg # of iterations = 3.0 total cpu time spent up to now is 103.5 secs total energy = -609.41643825 Ry Harris-Foulkes estimate = -609.41643825 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 3.0 total cpu time spent up to now is 112.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12831 PWs) bands (ev): -23.6279 -23.6279 -15.7347 -15.7347 -15.6869 -15.6869 -15.6337 -15.6337 -15.6333 -15.6333 -15.6275 -15.6275 -15.6269 -15.6269 -8.3702 -8.3702 -7.5199 -7.5199 -7.5149 -7.5149 -6.0856 -6.0856 -6.0673 -6.0673 -5.7436 -5.7436 -5.0607 -5.0607 -5.0540 -5.0540 -4.7024 -4.7024 -4.6984 -4.6984 -4.6446 -4.6446 -4.1316 -4.1316 -4.0316 -4.0316 -3.9919 -3.9919 -3.9783 -3.9783 -2.3820 -2.3820 -2.2845 -2.2845 -2.2836 -2.2836 -2.2284 -2.2284 -2.0974 -2.0974 -2.0438 -2.0438 -1.9137 -1.9137 -1.8618 -1.8618 -1.8563 -1.8563 -1.7461 -1.7461 -1.4668 -1.4668 -1.4327 -1.4327 -1.4308 -1.4308 -1.3001 -1.3001 -1.2546 -1.2546 -1.2485 -1.2485 -1.2321 -1.2321 -1.1283 -1.1283 -1.0699 -1.0699 -1.0461 -1.0461 -0.8225 -0.8225 -0.7772 -0.7772 -0.7101 -0.7101 -0.6757 -0.6757 -0.6167 -0.6167 -0.5702 -0.5702 -0.4494 -0.4494 -0.4270 -0.4270 -0.3990 -0.3990 -0.3259 -0.3259 1.3975 1.3975 1.4391 1.4391 4.1290 4.1290 5.4169 5.4169 5.4732 5.4732 6.1386 6.1386 6.2166 6.2166 6.8404 6.8404 6.8586 6.8586 7.2146 7.2146 7.2408 7.2408 7.4288 7.4288 7.4838 7.4838 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2916 ( 12910 PWs) bands (ev): -23.6279 -23.6279 -15.7280 -15.7280 -15.6939 -15.6939 -15.6355 -15.6347 -15.6324 -15.6316 -15.6288 -15.6286 -15.6257 -15.6255 -8.3705 -8.3704 -7.5205 -7.5204 -7.5156 -7.5152 -6.0201 -6.0198 -6.0009 -6.0001 -5.5415 -5.5410 -5.1475 -5.1448 -5.1413 -5.1386 -4.9713 -4.9691 -4.9565 -4.9540 -4.9073 -4.9054 -4.6408 -4.6407 -3.3787 -3.3752 -3.3627 -3.3559 -3.2220 -3.2185 -2.4246 -2.4000 -2.3939 -2.3770 -2.3737 -2.3573 -2.3247 -2.3082 -2.2392 -2.2093 -2.2073 -2.1778 -2.0762 -2.0760 -2.0038 -1.9895 -1.9344 -1.9321 -1.7587 -1.7456 -1.7220 -1.7154 -1.6626 -1.6619 -1.6153 -1.6139 -1.4484 -1.4437 -1.3621 -1.3610 -1.3196 -1.3187 -1.2424 -1.2241 -1.0786 -1.0771 -0.8315 -0.8272 -0.8063 -0.8057 -0.7839 -0.7463 -0.6871 -0.6770 -0.6562 -0.6438 -0.6138 -0.5950 -0.5300 -0.5133 -0.4894 -0.4518 -0.4499 -0.4472 -0.3795 -0.3746 -0.3699 -0.3562 -0.2932 -0.2905 1.3174 1.3244 1.3654 1.3704 4.2111 4.2130 5.3940 5.4119 5.4504 5.4706 6.0908 6.0966 6.4246 6.4247 7.0159 7.0339 7.0733 7.0919 7.2237 7.2251 7.3194 7.3292 7.4185 7.4434 7.6426 7.6503 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12895 PWs) bands (ev): -23.6278 -23.6278 -15.7300 -15.7300 -15.6819 -15.6818 -15.6374 -15.6374 -15.6369 -15.6367 -15.6291 -15.6289 -15.6286 -15.6286 -8.3703 -8.3701 -7.5207 -7.5204 -7.5145 -7.5144 -6.0715 -6.0701 -6.0341 -6.0332 -5.6446 -5.6436 -5.1013 -5.1003 -5.0816 -5.0793 -4.9102 -4.9064 -4.8589 -4.8578 -4.6481 -4.6439 -4.4366 -4.4364 -4.0036 -4.0036 -3.6091 -3.6076 -3.4487 -3.4457 -2.3607 -2.3582 -2.3222 -2.3151 -2.2768 -2.2643 -2.2431 -2.2416 -2.2170 -2.2125 -2.1250 -2.1215 -2.0475 -2.0433 -1.9152 -1.9130 -1.7734 -1.7684 -1.7417 -1.7400 -1.6313 -1.6295 -1.5379 -1.5318 -1.5129 -1.5123 -1.4148 -1.4055 -1.3861 -1.3821 -1.3183 -1.3086 -1.2142 -1.2082 -1.0615 -1.0393 -0.9535 -0.9472 -0.8574 -0.8539 -0.7649 -0.7557 -0.7184 -0.7124 -0.6776 -0.6692 -0.6495 -0.6353 -0.5877 -0.5775 -0.5584 -0.5404 -0.4752 -0.4656 -0.4378 -0.4348 -0.3783 -0.3781 -0.1953 -0.1849 1.0461 1.0464 1.3344 1.3351 4.5306 4.5320 5.2926 5.2983 5.6389 5.6415 6.2145 6.2168 6.2489 6.2516 6.8379 6.8414 6.8578 6.8609 7.1827 7.1834 7.3236 7.3240 7.5057 7.5099 7.6906 7.6990 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2916 ( 12881 PWs) bands (ev): -23.6278 -23.6278 -15.7258 -15.7258 -15.6868 -15.6868 -15.6370 -15.6369 -15.6345 -15.6343 -15.6322 -15.6321 -15.6277 -15.6276 -8.3705 -8.3702 -7.5212 -7.5209 -7.5152 -7.5146 -6.0630 -6.0615 -6.0058 -6.0047 -5.4902 -5.4887 -5.2554 -5.2534 -5.1258 -5.1240 -4.9843 -4.9788 -4.9456 -4.9405 -4.6483 -4.6462 -4.5586 -4.5530 -3.9128 -3.9094 -3.3338 -3.3287 -3.0849 -3.0793 -2.5614 -2.5582 -2.3832 -2.3627 -2.3428 -2.3210 -2.2745 -2.2696 -2.2074 -2.1989 -2.1637 -2.1551 -2.1247 -2.1183 -2.0444 -2.0300 -1.7791 -1.7687 -1.7130 -1.7048 -1.6542 -1.6502 -1.6317 -1.6254 -1.5348 -1.5277 -1.4521 -1.4393 -1.3954 -1.3723 -1.3499 -1.3431 -1.2056 -1.1778 -1.0507 -1.0319 -0.8751 -0.8560 -0.8119 -0.8032 -0.7697 -0.7528 -0.7117 -0.6891 -0.6714 -0.6501 -0.6142 -0.6060 -0.5820 -0.5743 -0.5177 -0.5137 -0.4797 -0.4716 -0.4341 -0.4177 -0.3377 -0.3312 -0.1208 -0.1121 0.9717 0.9732 1.2778 1.2792 4.6057 4.6081 5.3486 5.3525 5.5969 5.6013 6.1870 6.1926 6.3615 6.3659 6.9610 6.9727 7.0457 7.0544 7.1512 7.1577 7.2813 7.2920 7.4695 7.4754 7.5489 7.5536 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12876 PWs) bands (ev): -23.6278 -23.6278 -15.7245 -15.7245 -15.6764 -15.6764 -15.6434 -15.6434 -15.6369 -15.6369 -15.6345 -15.6345 -15.6284 -15.6284 -8.3701 -8.3701 -7.5212 -7.5212 -7.5139 -7.5139 -6.0638 -6.0638 -5.9851 -5.9851 -5.4063 -5.4063 -5.2984 -5.2984 -5.2032 -5.2032 -4.9974 -4.9974 -4.9731 -4.9731 -4.6460 -4.6460 -4.4900 -4.4900 -4.0056 -4.0056 -3.0377 -3.0377 -3.0191 -3.0191 -2.7930 -2.7930 -2.3462 -2.3462 -2.3216 -2.3216 -2.2385 -2.2385 -2.2202 -2.2202 -2.1731 -2.1731 -2.1598 -2.1598 -2.1272 -2.1272 -1.7914 -1.7914 -1.7191 -1.7191 -1.6725 -1.6725 -1.5702 -1.5702 -1.5118 -1.5118 -1.4310 -1.4310 -1.3690 -1.3690 -1.2960 -1.2960 -1.1648 -1.1648 -1.0526 -1.0526 -0.9183 -0.9183 -0.8475 -0.8475 -0.7404 -0.7404 -0.6949 -0.6949 -0.6631 -0.6631 -0.6218 -0.6218 -0.5707 -0.5707 -0.5416 -0.5416 -0.4801 -0.4801 -0.4488 -0.4488 -0.2427 -0.2427 0.0502 0.0502 0.6320 0.6320 1.2397 1.2397 4.8249 4.8249 5.3992 5.3992 5.8731 5.8731 5.9158 5.9158 6.3578 6.3578 6.8687 6.8687 7.0661 7.0661 7.2334 7.2334 7.3328 7.3328 7.4291 7.4291 7.4933 7.4933 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2916 ( 12840 PWs) bands (ev): -23.6278 -23.6278 -15.7235 -15.7235 -15.6772 -15.6772 -15.6431 -15.6431 -15.6375 -15.6375 -15.6354 -15.6352 -15.6276 -15.6276 -8.3703 -8.3702 -7.5218 -7.5216 -7.5147 -7.5140 -6.0751 -6.0739 -6.0338 -6.0332 -5.5330 -5.5310 -5.1658 -5.1602 -5.1177 -5.1095 -4.9579 -4.9522 -4.8673 -4.8592 -4.6494 -4.6470 -4.5375 -4.5324 -3.8084 -3.8069 -3.6818 -3.6786 -3.2811 -3.2770 -2.4128 -2.3997 -2.3887 -2.3742 -2.3490 -2.3342 -2.2155 -2.2021 -2.1919 -2.1746 -2.1511 -2.1159 -2.1124 -2.0903 -1.9731 -1.9717 -1.8051 -1.7942 -1.7075 -1.7010 -1.6627 -1.6524 -1.5332 -1.5285 -1.5248 -1.5192 -1.4970 -1.4950 -1.3366 -1.3255 -1.3009 -1.2743 -1.1631 -1.1496 -1.0843 -1.0345 -0.9085 -0.8971 -0.8231 -0.8178 -0.7887 -0.7225 -0.7125 -0.7019 -0.6831 -0.6683 -0.6287 -0.6153 -0.5976 -0.5617 -0.5398 -0.5098 -0.5045 -0.4780 -0.4388 -0.4119 -0.3672 -0.3520 0.0925 0.0968 0.5516 0.5528 1.2065 1.2075 4.8562 4.8580 5.5586 5.5634 5.8222 5.8363 6.0192 6.0442 6.2384 6.2532 6.7647 6.7681 6.9749 6.9885 7.2468 7.2630 7.3210 7.3242 7.5639 7.5707 7.6514 7.6571 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12859 PWs) bands (ev): -23.6278 -23.6278 -15.7247 -15.7244 -15.6760 -15.6760 -15.6448 -15.6444 -15.6372 -15.6366 -15.6328 -15.6327 -15.6294 -15.6293 -8.3706 -8.3696 -7.5217 -7.5205 -7.5159 -7.5122 -6.0446 -6.0429 -6.0071 -6.0065 -5.4764 -5.4750 -5.2473 -5.2463 -5.1322 -5.1229 -4.9870 -4.9848 -4.9209 -4.9166 -4.7487 -4.7469 -4.6383 -4.6345 -3.6132 -3.6089 -3.4997 -3.4949 -3.0280 -3.0278 -2.5933 -2.5899 -2.3404 -2.3336 -2.2976 -2.2823 -2.2597 -2.2367 -2.2189 -2.2036 -2.1734 -2.1603 -2.1264 -2.1110 -2.0126 -2.0106 -1.9573 -1.9482 -1.7856 -1.7800 -1.7440 -1.7341 -1.5380 -1.5293 -1.4939 -1.4831 -1.4096 -1.3969 -1.3904 -1.3878 -1.3075 -1.2795 -1.1991 -1.1540 -1.0729 -1.0691 -0.9152 -0.8488 -0.8352 -0.8230 -0.7695 -0.7222 -0.7043 -0.6933 -0.6731 -0.6584 -0.6312 -0.6158 -0.5807 -0.5649 -0.5303 -0.5065 -0.4970 -0.4885 -0.3944 -0.3695 -0.3251 -0.3066 0.0487 0.0595 0.6464 0.6497 1.2112 1.2236 5.0099 5.0163 5.1824 5.1968 5.7292 5.7542 6.0415 6.0593 6.3466 6.3471 6.9422 6.9438 7.1268 7.1302 7.1574 7.1674 7.2133 7.2238 7.3389 7.3520 7.6729 7.6796 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2916 ( 12869 PWs) bands (ev): -23.6278 -23.6278 -15.7252 -15.7250 -15.6760 -15.6759 -15.6392 -15.6388 -15.6379 -15.6378 -15.6357 -15.6355 -15.6309 -15.6304 -8.3708 -8.3696 -7.5223 -7.5209 -7.5165 -7.5122 -6.0897 -6.0864 -6.0768 -6.0739 -5.6054 -5.6010 -5.1099 -5.1047 -5.0742 -5.0724 -4.8495 -4.8463 -4.7666 -4.7629 -4.6460 -4.6434 -4.3278 -4.3239 -3.9386 -3.9336 -3.8904 -3.8886 -3.6699 -3.6661 -2.3811 -2.3610 -2.3296 -2.3127 -2.2740 -2.2670 -2.2151 -2.1812 -2.1608 -2.1410 -2.1139 -2.0875 -2.0506 -2.0320 -1.9385 -1.9317 -1.8762 -1.8619 -1.5799 -1.5686 -1.5556 -1.5384 -1.5285 -1.5217 -1.4724 -1.4715 -1.4353 -1.4309 -1.3521 -1.3400 -1.2656 -1.2446 -1.1718 -1.1328 -1.0719 -1.0465 -1.0044 -0.9581 -0.9099 -0.8994 -0.7977 -0.7893 -0.7398 -0.7056 -0.6955 -0.6765 -0.6428 -0.6341 -0.6074 -0.5949 -0.5589 -0.5352 -0.5106 -0.5025 -0.4438 -0.4375 -0.4003 -0.3867 0.0926 0.1039 0.6291 0.6390 1.1493 1.1637 5.0281 5.0340 5.2532 5.2640 5.7256 5.7372 6.0781 6.0969 6.3648 6.3761 6.8000 6.8082 6.9814 6.9955 7.1219 7.1355 7.2260 7.2446 7.6466 7.6517 7.8006 7.8059 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 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2916 ( 12869 PWs) bands (ev): -23.6278 -23.6278 -15.7217 -15.7215 -15.6792 -15.6791 -15.6441 -15.6438 -15.6402 -15.6399 -15.6322 -15.6321 -15.6275 -15.6273 -8.3707 -8.3699 -7.5221 -7.5212 -7.5159 -7.5130 -6.0515 -6.0504 -5.9960 -5.9952 -5.4086 -5.4046 -5.2473 -5.2386 -5.2240 -5.2184 -4.9933 -4.9910 -4.9666 -4.9617 -4.6930 -4.6885 -4.6335 -4.6287 -3.7565 -3.7550 -3.1411 -3.1314 -3.1005 -3.0963 -2.6701 -2.6693 -2.4374 -2.4257 -2.3440 -2.3277 -2.2965 -2.2774 -2.2101 -2.2011 -2.1588 -2.1532 -2.1344 -2.1251 -2.0888 -2.0815 -1.8480 -1.8414 -1.7443 -1.7297 -1.7091 -1.6897 -1.5426 -1.5382 -1.5353 -1.5193 -1.4411 -1.4320 -1.3671 -1.3575 -1.3048 -1.2696 -1.1872 -1.1609 -1.0682 -1.0547 -0.8971 -0.8620 -0.8106 -0.7868 -0.7430 -0.7266 -0.7249 -0.6809 -0.6706 -0.6519 -0.6343 -0.6258 -0.5607 -0.5447 -0.5248 -0.5054 -0.4811 -0.4624 -0.4190 -0.3986 -0.2572 -0.2568 0.0375 0.0513 0.5506 0.5577 1.1835 1.1976 5.1056 5.1086 5.2992 5.3082 5.7897 5.8202 6.0167 6.0431 6.2541 6.2606 6.7754 6.7815 7.1427 7.1553 7.2859 7.2928 7.3487 7.3611 7.4589 7.4740 7.6126 7.6145 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 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9291 ev ! total energy = -609.41643826 Ry Harris-Foulkes estimate = -609.41643826 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -319.00351557 Ry hartree contribution = 217.14179141 Ry xc contribution = -170.45367773 Ry ewald contribution = -337.10103636 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file RbCdAg3xCNx6.save init_run : 9.19s CPU 5.85s WALL ( 1 calls) electrons : 150.32s CPU 102.54s WALL ( 1 calls) Called by init_run: wfcinit : 5.34s CPU 3.06s WALL ( 1 calls) potinit : 0.50s CPU 0.44s WALL ( 1 calls) Called by electrons: c_bands : 104.27s CPU 76.13s WALL ( 11 calls) sum_band : 33.59s CPU 18.99s WALL ( 11 calls) v_of_rho : 0.70s CPU 0.37s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.64s CPU 0.33s WALL ( 12 calls) newd : 11.79s CPU 7.14s WALL ( 12 calls) mix_rho : 0.41s CPU 0.21s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.14s WALL ( 207 calls) cegterg : 101.05s CPU 74.22s WALL ( 99 calls) Called by sum_band: sum_band:bec : 2.43s CPU 1.23s WALL ( 99 calls) addusdens : 9.75s CPU 6.56s WALL ( 11 calls) Called by *egterg: h_psi : 70.54s CPU 46.56s WALL ( 430 calls) s_psi : 4.68s CPU 3.22s WALL ( 430 calls) g_psi : 0.04s CPU 0.05s WALL ( 322 calls) cdiaghg : 19.93s CPU 18.41s WALL ( 421 calls) cegterg:over : 3.21s CPU 3.24s WALL ( 322 calls) cegterg:upda : 2.81s CPU 2.23s WALL ( 322 calls) cegterg:last : 0.78s CPU 0.74s WALL ( 99 calls) cdiaghg:chol : 0.89s CPU 0.78s WALL ( 421 calls) cdiaghg:inve : 0.49s CPU 0.53s WALL ( 421 calls) cdiaghg:para : 1.40s CPU 1.36s WALL ( 842 calls) Called by h_psi: h_psi:vloc : 60.13s CPU 39.35s WALL ( 430 calls) h_psi:vnl : 10.25s CPU 7.13s WALL ( 430 calls) add_vuspsi : 5.27s CPU 3.64s WALL ( 430 calls) General routines calbec : 7.69s CPU 4.86s WALL ( 529 calls) fft : 2.30s CPU 1.20s WALL ( 356 calls) ffts : 0.12s CPU 0.07s WALL ( 92 calls) fftw : 70.89s CPU 44.42s WALL ( 174152 calls) interpolate : 0.50s CPU 0.26s WALL ( 92 calls) Parallel routines fft_scatter : 50.58s CPU 32.86s WALL ( 174600 calls) PWSCF : 2m47.16s CPU 1m58.29s WALL This run was terminated on: 23:10:14 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=