Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:17:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 56 33 9 2371 1056 156 Max 57 34 10 2375 1080 162 Sum 4069 2383 673 170775 76753 11311 bravais-lattice index = 14 lattice parameter (alat) = 13.5495 a.u. unit-cell volume = 1758.9374 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 321.0000 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)= 13.549454 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Pb 14.00 207.20000 Pb( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 [0,1,0] 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 [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 170775 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 76753 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 270, 80) NL pseudopotentials 0.55 Mb ( 135, 266) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2374) G-vector shells 0.01 Mb ( 786) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 270, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.65 Mb ( 266, 2, 80) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 65.99891, renormalised to 66.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 68.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 9.4 secs total energy = -381.86097381 Ry Harris-Foulkes estimate = -382.67428469 Ry estimated scf accuracy < 1.00561067 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.6 secs total energy = -381.72354196 Ry Harris-Foulkes estimate = -385.61450881 Ry estimated scf accuracy < 18.06319735 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -382.46053645 Ry Harris-Foulkes estimate = -382.61891074 Ry estimated scf accuracy < 0.52754146 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.0 secs total energy = -382.51748145 Ry Harris-Foulkes estimate = -382.53344887 Ry estimated scf accuracy < 0.09176288 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.7 total cpu time spent up to now is 28.1 secs total energy = -382.52587768 Ry Harris-Foulkes estimate = -382.53766354 Ry estimated scf accuracy < 0.08304307 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 31.9 secs total energy = -382.53130756 Ry Harris-Foulkes estimate = -382.53347758 Ry estimated scf accuracy < 0.02307621 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 35.5 secs total energy = -382.53262877 Ry Harris-Foulkes estimate = -382.53306719 Ry estimated scf accuracy < 0.00334516 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-06, avg # of iterations = 1.7 total cpu time spent up to now is 39.3 secs total energy = -382.53290077 Ry Harris-Foulkes estimate = -382.53292058 Ry estimated scf accuracy < 0.00062236 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-07, avg # of iterations = 1.8 total cpu time spent up to now is 43.0 secs total energy = -382.53288623 Ry Harris-Foulkes estimate = -382.53290814 Ry estimated scf accuracy < 0.00024536 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 46.9 secs total energy = -382.53289904 Ry Harris-Foulkes estimate = -382.53289943 Ry estimated scf accuracy < 0.00000439 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 51.5 secs total energy = -382.53289972 Ry Harris-Foulkes estimate = -382.53289973 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 3.5 total cpu time spent up to now is 56.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9577 PWs) bands (ev): -17.0573 -17.0573 -17.0573 -17.0573 -14.7591 -14.7591 -14.7591 -14.7591 -14.3573 -14.3573 -13.9469 -13.9469 -13.1671 -13.1671 -13.1261 -13.1261 -13.1261 -13.1261 -12.3630 -12.3630 -12.3630 -12.3630 -11.6508 -11.6508 -11.6314 -11.6314 -6.9431 -6.9431 -3.2081 -3.2081 -2.8515 -2.8515 -2.8515 -2.8515 -1.9450 -1.9450 -1.9450 -1.9450 -1.8900 -1.8900 -0.8196 -0.8196 -0.6776 -0.6776 -0.6776 -0.6776 -0.6060 -0.6060 -0.6060 -0.6060 -0.5439 -0.5439 -0.4426 -0.4426 -0.4426 -0.4426 -0.0141 -0.0141 0.0588 0.0588 0.0588 0.0588 0.2471 0.2471 0.2529 0.2529 0.2529 0.2529 0.2560 0.2560 0.3108 0.3108 0.3108 0.3108 1.1764 1.1764 5.6154 5.6154 7.0587 7.0587 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 0.9996 0.9996 0.9222 0.9222 0.9222 0.9222 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 0.3062 ( 9561 PWs) bands (ev): -17.0576 -17.0576 -17.0575 -17.0575 -14.7623 -14.7623 -14.7619 -14.7619 -14.3572 -14.3572 -13.8876 -13.8876 -13.2230 -13.2230 -13.1167 -13.1167 -13.0925 -13.0925 -12.4013 -12.4013 -12.4010 -12.4010 -11.6526 -11.6526 -11.6373 -11.6373 -6.8297 -6.8297 -3.1964 -3.1964 -2.7974 -2.7974 -2.6535 -2.6535 -1.8092 -1.8092 -1.7879 -1.7879 -1.7251 -1.7251 -0.9827 -0.9827 -0.8900 -0.8900 -0.8824 -0.8824 -0.6912 -0.6912 -0.6725 -0.6725 -0.5304 -0.5304 -0.5089 -0.5089 -0.4959 -0.4959 -0.1405 -0.1405 -0.0782 -0.0782 -0.0528 -0.0528 0.0319 0.0319 0.0976 0.0976 0.2260 0.2260 0.2377 0.2377 0.2579 0.2579 0.2916 0.2916 1.6416 1.6416 5.7486 5.7486 7.1391 7.1391 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 0.9885 0.9885 0.4065 0.4065 0.0001 0.0001 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 0.0000-0.6124 ( 9588 PWs) bands (ev): -17.0579 -17.0579 -17.0577 -17.0577 -14.7653 -14.7653 -14.7646 -14.7646 -14.3572 -14.3572 -13.8105 -13.8105 -13.3185 -13.3185 -13.0818 -13.0818 -13.0549 -13.0549 -12.4436 -12.4436 -12.4427 -12.4427 -11.6504 -11.6504 -11.6468 -11.6468 -6.7087 -6.7087 -3.2906 -3.2906 -2.5958 -2.5958 -2.3772 -2.3772 -1.5765 -1.5765 -1.5437 -1.5437 -1.3743 -1.3743 -1.3001 -1.3001 -1.2628 -1.2628 -1.1886 -1.1886 -0.9321 -0.9321 -0.9134 -0.9134 -0.4437 -0.4437 -0.4028 -0.4028 -0.3363 -0.3363 -0.2906 -0.2906 -0.2443 -0.2443 -0.2355 -0.2355 -0.1380 -0.1380 -0.1235 -0.1235 0.2212 0.2212 0.2291 0.2291 0.2483 0.2483 0.2559 0.2559 2.0348 2.0348 5.7619 5.7619 7.3410 7.3410 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 0.0001 0.0001 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 0.2887-0.1021 ( 9561 PWs) bands (ev): -17.0576 -17.0576 -17.0575 -17.0575 -14.7623 -14.7623 -14.7619 -14.7619 -14.3572 -14.3572 -13.8876 -13.8876 -13.2230 -13.2230 -13.1167 -13.1167 -13.0925 -13.0925 -12.4013 -12.4013 -12.4010 -12.4010 -11.6526 -11.6526 -11.6373 -11.6373 -6.8297 -6.8297 -3.1964 -3.1964 -2.7974 -2.7974 -2.6535 -2.6535 -1.8092 -1.8092 -1.7879 -1.7879 -1.7251 -1.7251 -0.9827 -0.9827 -0.8900 -0.8900 -0.8824 -0.8824 -0.6912 -0.6912 -0.6725 -0.6725 -0.5304 -0.5304 -0.5089 -0.5089 -0.4959 -0.4959 -0.1405 -0.1405 -0.0782 -0.0782 -0.0528 -0.0528 0.0319 0.0319 0.0977 0.0977 0.2260 0.2260 0.2377 0.2377 0.2579 0.2579 0.2916 0.2916 1.6416 1.6416 5.7486 5.7486 7.1391 7.1391 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 0.9885 0.9885 0.4064 0.4064 0.0001 0.0001 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 0.2041 ( 9573 PWs) bands (ev): -17.0581 -17.0581 -17.0572 -17.0572 -14.7676 -14.7676 -14.7589 -14.7589 -14.3572 -14.3572 -13.8681 -13.8681 -13.1726 -13.1726 -13.1333 -13.1333 -13.1304 -13.1304 -12.4670 -12.4670 -12.3608 -12.3608 -11.6542 -11.6542 -11.6378 -11.6378 -6.7918 -6.7918 -3.1069 -3.1069 -2.7503 -2.7503 -2.7059 -2.7059 -1.8045 -1.8045 -1.7072 -1.7072 -1.6640 -1.6640 -1.1045 -1.1045 -0.8717 -0.8717 -0.7982 -0.7982 -0.7961 -0.7961 -0.6540 -0.6540 -0.6050 -0.6050 -0.5398 -0.5398 -0.4494 -0.4494 -0.2917 -0.2917 -0.2500 -0.2500 0.0354 0.0354 0.0401 0.0401 0.0745 0.0745 0.1997 0.1997 0.2184 0.2184 0.2226 0.2226 0.2365 0.2365 1.7831 1.7831 5.8697 5.8697 7.3592 7.4079 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 0.9852 0.9852 0.9792 0.9792 0.7890 0.7890 0.0004 0.0004 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9553 PWs) bands (ev): -17.0584 -17.0584 -17.0575 -17.0575 -14.7709 -14.7709 -14.7618 -14.7618 -14.3572 -14.3572 -13.7921 -13.7921 -13.2451 -13.2451 -13.1235 -13.1235 -13.0986 -13.0986 -12.5043 -12.5043 -12.3987 -12.3987 -11.6534 -11.6534 -11.6454 -11.6454 -6.6705 -6.6705 -3.1125 -3.1125 -2.6568 -2.6568 -2.4578 -2.4578 -1.6068 -1.6068 -1.4367 -1.4367 -1.3837 -1.3837 -1.2888 -1.2888 -1.2122 -1.2122 -1.1581 -1.1581 -0.7628 -0.7628 -0.7406 -0.7406 -0.7199 -0.7199 -0.5581 -0.5581 -0.5255 -0.5255 -0.4380 -0.4380 -0.3950 -0.3950 -0.1084 -0.1084 -0.0650 -0.0650 -0.0112 -0.0112 0.1254 0.1254 0.1551 0.1551 0.1830 0.1830 0.2407 0.2407 2.1610 2.1610 6.0034 6.0034 7.4802 7.4803 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 0.9995 0.9995 0.0817 0.0817 0.0100 0.0100 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9583 PWs) bands (ev): -17.0579 -17.0579 -17.0578 -17.0578 -14.7655 -14.7655 -14.7649 -14.7649 -14.3572 -14.3572 -13.8174 -13.8174 -13.2414 -13.2414 -13.1509 -13.1509 -13.0661 -13.0661 -12.4432 -12.4432 -12.4333 -12.4333 -11.6523 -11.6523 -11.6444 -11.6444 -6.7109 -6.7109 -3.1468 -3.1468 -2.7466 -2.7466 -2.4439 -2.4439 -1.6265 -1.6265 -1.5590 -1.5590 -1.5006 -1.5006 -1.2612 -1.2612 -1.2398 -1.2398 -0.8277 -0.8277 -0.7773 -0.7773 -0.7128 -0.7128 -0.7051 -0.7051 -0.6379 -0.6379 -0.4381 -0.4381 -0.3864 -0.3864 -0.2335 -0.2335 -0.1788 -0.1788 -0.0329 -0.0329 0.0839 0.0839 0.1250 0.1250 0.1298 0.1298 0.1886 0.1886 0.2823 0.2823 2.0373 2.0373 5.9215 5.9215 7.3398 7.3398 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 0.9999 0.9999 0.6537 0.6537 0.0843 0.0843 0.0606 0.0606 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9588 PWs) bands (ev): -17.0579 -17.0579 -17.0577 -17.0577 -14.7653 -14.7653 -14.7646 -14.7646 -14.3572 -14.3572 -13.8105 -13.8105 -13.3185 -13.3185 -13.0818 -13.0818 -13.0549 -13.0549 -12.4436 -12.4436 -12.4427 -12.4427 -11.6504 -11.6504 -11.6468 -11.6468 -6.7087 -6.7087 -3.2906 -3.2906 -2.5958 -2.5958 -2.3772 -2.3772 -1.5765 -1.5765 -1.5438 -1.5438 -1.3743 -1.3743 -1.3001 -1.3001 -1.2628 -1.2628 -1.1886 -1.1886 -0.9321 -0.9321 -0.9134 -0.9134 -0.4437 -0.4437 -0.4028 -0.4028 -0.3363 -0.3363 -0.2906 -0.2906 -0.2443 -0.2443 -0.2355 -0.2355 -0.1380 -0.1380 -0.1235 -0.1235 0.2212 0.2212 0.2291 0.2291 0.2483 0.2483 0.2559 0.2559 2.0348 2.0348 5.7619 5.7619 7.3410 7.3410 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 0.0001 0.0001 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 0.5103 ( 9553 PWs) bands (ev): -17.0584 -17.0584 -17.0575 -17.0575 -14.7709 -14.7709 -14.7618 -14.7618 -14.3572 -14.3572 -13.7921 -13.7921 -13.2451 -13.2451 -13.1235 -13.1235 -13.0986 -13.0986 -12.5043 -12.5043 -12.3987 -12.3987 -11.6534 -11.6534 -11.6454 -11.6454 -6.6705 -6.6705 -3.1125 -3.1125 -2.6568 -2.6568 -2.4578 -2.4578 -1.6068 -1.6068 -1.4367 -1.4367 -1.3837 -1.3837 -1.2888 -1.2888 -1.2122 -1.2122 -1.1581 -1.1581 -0.7628 -0.7628 -0.7406 -0.7406 -0.7199 -0.7199 -0.5581 -0.5581 -0.5255 -0.5255 -0.4380 -0.4380 -0.3950 -0.3950 -0.1084 -0.1084 -0.0650 -0.0650 -0.0112 -0.0112 0.1254 0.1254 0.1550 0.1550 0.1830 0.1830 0.2407 0.2407 2.1610 2.1610 6.0034 6.0034 7.4802 7.4803 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 0.9995 0.9995 0.0818 0.0818 0.0100 0.0100 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9608 PWs) bands (ev): -17.0589 -17.0589 -17.0572 -17.0572 -14.7768 -14.7768 -14.7586 -14.7586 -14.3572 -14.3572 -13.7690 -13.7690 -13.1846 -13.1846 -13.1457 -13.1457 -13.1347 -13.1347 -12.5795 -12.5795 -12.3587 -12.3587 -11.6576 -11.6576 -11.6432 -11.6432 -6.6307 -6.6307 -2.9868 -2.9868 -2.6307 -2.6307 -2.4664 -2.4664 -1.6480 -1.6480 -1.5175 -1.5175 -1.2499 -1.2499 -1.1962 -1.1962 -1.1279 -1.1279 -1.0712 -1.0712 -1.0037 -1.0037 -0.7865 -0.7865 -0.7753 -0.7753 -0.7155 -0.7155 -0.5372 -0.5372 -0.4628 -0.4628 -0.4464 -0.4464 -0.1582 -0.1582 -0.1258 -0.1258 0.0298 0.0298 0.1114 0.1114 0.1415 0.1415 0.1956 0.1956 0.2079 0.2079 2.2777 2.2777 6.1419 6.1419 7.6761 7.6761 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 0.9901 0.9901 0.1989 0.1989 0.0266 0.0266 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9553 PWs) bands (ev): -17.0584 -17.0584 -17.0575 -17.0575 -14.7709 -14.7709 -14.7618 -14.7618 -14.3572 -14.3572 -13.7921 -13.7921 -13.2451 -13.2451 -13.1235 -13.1235 -13.0986 -13.0986 -12.5043 -12.5043 -12.3987 -12.3987 -11.6534 -11.6534 -11.6454 -11.6454 -6.6705 -6.6705 -3.1125 -3.1125 -2.6568 -2.6568 -2.4578 -2.4578 -1.6068 -1.6068 -1.4367 -1.4367 -1.3837 -1.3837 -1.2888 -1.2888 -1.2122 -1.2122 -1.1581 -1.1581 -0.7628 -0.7628 -0.7406 -0.7406 -0.7199 -0.7199 -0.5581 -0.5581 -0.5255 -0.5255 -0.4380 -0.4380 -0.3950 -0.3950 -0.1084 -0.1084 -0.0650 -0.0650 -0.0112 -0.0112 0.1254 0.1254 0.1551 0.1551 0.1830 0.1830 0.2407 0.2407 2.1610 2.1610 6.0034 6.0034 7.4802 7.4803 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 0.9995 0.9995 0.0817 0.0817 0.0100 0.0100 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9583 PWs) bands (ev): -17.0579 -17.0579 -17.0578 -17.0578 -14.7655 -14.7655 -14.7649 -14.7649 -14.3572 -14.3572 -13.8174 -13.8174 -13.2414 -13.2414 -13.1509 -13.1509 -13.0661 -13.0661 -12.4432 -12.4432 -12.4333 -12.4333 -11.6523 -11.6523 -11.6444 -11.6444 -6.7109 -6.7109 -3.1468 -3.1468 -2.7466 -2.7466 -2.4439 -2.4439 -1.6265 -1.6265 -1.5590 -1.5590 -1.5006 -1.5006 -1.2612 -1.2612 -1.2398 -1.2398 -0.8277 -0.8277 -0.7773 -0.7773 -0.7128 -0.7128 -0.7051 -0.7051 -0.6379 -0.6379 -0.4381 -0.4381 -0.3864 -0.3864 -0.2335 -0.2335 -0.1788 -0.1788 -0.0329 -0.0329 0.0839 0.0839 0.1250 0.1250 0.1298 0.1298 0.1886 0.1886 0.2823 0.2823 2.0373 2.0373 5.9215 5.9215 7.3398 7.3398 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 0.9999 0.9999 0.6536 0.6536 0.0843 0.0843 0.0606 0.0606 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9540 PWs) bands (ev): -17.0585 -17.0585 -17.0576 -17.0576 -14.7723 -14.7723 -14.7628 -14.7628 -14.3572 -14.3572 -13.7662 -13.7662 -13.1896 -13.1896 -13.1518 -13.1518 -13.1447 -13.1447 -12.5063 -12.5063 -12.4136 -12.4136 -11.6504 -11.6504 -11.6503 -11.6503 -6.6296 -6.6296 -3.0084 -3.0084 -2.6367 -2.6367 -2.5239 -2.5239 -1.4742 -1.4742 -1.4585 -1.4585 -1.2765 -1.2765 -1.2209 -1.2209 -1.1409 -1.1409 -1.1200 -1.1200 -0.9990 -0.9990 -0.8448 -0.8448 -0.7455 -0.7455 -0.6404 -0.6404 -0.6378 -0.6378 -0.5077 -0.5077 -0.2732 -0.2732 -0.2613 -0.2613 0.0090 0.0090 0.0162 0.0162 0.0629 0.0629 0.0958 0.0958 0.1792 0.1792 0.1828 0.1828 2.2818 2.2818 6.1280 6.1280 7.6705 7.6718 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 0.9978 0.9978 0.9963 0.9963 0.8981 0.8981 0.4398 0.4398 0.0017 0.0017 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.0925 ev ! total energy = -382.53289973 Ry Harris-Foulkes estimate = -382.53289974 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -146.60387301 Ry hartree contribution = 98.67676531 Ry xc contribution = -106.94265097 Ry ewald contribution = -227.66183767 Ry smearing contrib. (-TS) = -0.00130339 Ry convergence has been achieved in 12 iterations Writing output data file PbxNCl3x2.save init_run : 1.80s CPU 1.92s WALL ( 1 calls) electrons : 51.13s CPU 51.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.38s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 40.11s CPU 40.63s WALL ( 12 calls) sum_band : 9.22s CPU 9.29s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.15s WALL ( 13 calls) newd : 1.48s CPU 1.52s WALL ( 13 calls) mix_rho : 0.11s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 325 calls) cegterg : 38.54s CPU 38.95s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.27s WALL ( 156 calls) addusdens : 0.82s CPU 0.82s WALL ( 12 calls) Called by *egterg: h_psi : 27.62s CPU 28.04s WALL ( 500 calls) s_psi : 1.56s CPU 1.55s WALL ( 500 calls) g_psi : 0.04s CPU 0.03s WALL ( 331 calls) cdiaghg : 7.31s CPU 7.34s WALL ( 487 calls) cegterg:over : 1.18s CPU 1.22s WALL ( 331 calls) cegterg:upda : 0.63s CPU 0.61s WALL ( 331 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 156 calls) cdiaghg:chol : 0.30s CPU 0.34s WALL ( 487 calls) cdiaghg:inve : 0.24s CPU 0.20s WALL ( 487 calls) cdiaghg:para : 0.48s CPU 0.45s WALL ( 974 calls) Called by h_psi: h_psi:vloc : 24.27s CPU 24.57s WALL ( 500 calls) h_psi:vnl : 3.32s CPU 3.42s WALL ( 500 calls) add_vuspsi : 1.74s CPU 1.78s WALL ( 500 calls) General routines calbec : 2.25s CPU 2.33s WALL ( 656 calls) fft : 0.41s CPU 0.40s WALL ( 387 calls) ffts : 0.04s CPU 0.05s WALL ( 100 calls) fftw : 28.54s CPU 29.08s WALL ( 139728 calls) interpolate : 0.16s CPU 0.15s WALL ( 100 calls) Parallel routines fft_scatter : 20.40s CPU 20.86s WALL ( 140215 calls) PWSCF : 0m57.70s CPU 1m 0.20s WALL This run was terminated on: 8:18:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=