Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:54:43 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 52 30 8 3876 1668 242 Max 53 31 9 3885 1715 249 Sum 3791 2177 603 279333 121907 17675 bravais-lattice index = 14 lattice parameter (alat) = 8.0408 a.u. unit-cell volume = 2799.1070 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 8.040784 celldm(2)= 2.253584 celldm(3)= 2.389189 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.253584 0.000000 ) a(3) = ( 0.000000 0.000000 2.389189 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.443738 -0.000000 ) b(3) = ( 0.000000 0.000000 0.418552 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 3 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. # 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 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 S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Pb 14.00 207.20000 Pb( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1267920 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1945946 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1267920 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1945946 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1267920 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1945946 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1267920 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1945946 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1395173), wk = 0.0444444 k( 3) = ( 0.0000000 0.1479125 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1479125 0.1395173), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1395173), wk = 0.0888889 k( 7) = ( 0.2000000 0.1479125 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1479125 0.1395173), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1395173), wk = 0.0888889 k( 11) = ( 0.4000000 0.1479125 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1479125 0.1395173), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 279333 G-vectors FFT dimensions: ( 48, 108, 120) Smooth grid: 121907 G-vectors FFT dimensions: ( 36, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 416, 172) NL pseudopotentials 1.65 Mb ( 208, 520) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3878) G-vector shells 0.01 Mb ( 1945) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.37 Mb ( 416, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.73 Mb ( 520, 2, 172) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.99553, renormalised to 144.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.7 secs total energy = -892.55477229 Ry Harris-Foulkes estimate = -895.02730265 Ry estimated scf accuracy < 3.21710364 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 4.5 total cpu time spent up to now is 40.9 secs total energy = -892.69389229 Ry Harris-Foulkes estimate = -895.36779084 Ry estimated scf accuracy < 5.92633113 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 3.6 total cpu time spent up to now is 55.9 secs total energy = -893.98087905 Ry Harris-Foulkes estimate = -894.13050516 Ry estimated scf accuracy < 0.36010004 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 68.2 secs total energy = -894.04439306 Ry Harris-Foulkes estimate = -894.05892968 Ry estimated scf accuracy < 0.03137011 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 4.2 total cpu time spent up to now is 83.7 secs total energy = -894.04991822 Ry Harris-Foulkes estimate = -894.05231196 Ry estimated scf accuracy < 0.00464794 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 3.1 total cpu time spent up to now is 98.3 secs total energy = -894.05110747 Ry Harris-Foulkes estimate = -894.05164406 Ry estimated scf accuracy < 0.00119200 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 110.4 secs total energy = -894.05135041 Ry Harris-Foulkes estimate = -894.05137878 Ry estimated scf accuracy < 0.00005230 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-08, avg # of iterations = 2.8 total cpu time spent up to now is 123.4 secs total energy = -894.05136697 Ry Harris-Foulkes estimate = -894.05136730 Ry estimated scf accuracy < 0.00000229 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 137.1 secs total energy = -894.05136759 Ry Harris-Foulkes estimate = -894.05136761 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 2.1 total cpu time spent up to now is 149.9 secs total energy = -894.05136765 Ry Harris-Foulkes estimate = -894.05136765 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.0 total cpu time spent up to now is 164.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15215 PWs) bands (ev): -12.9423 -12.9423 -12.9225 -12.9225 -12.8326 -12.8326 -12.8193 -12.8193 -12.7025 -12.7025 -12.6997 -12.6997 -12.6990 -12.6990 -12.6959 -12.6959 -12.6863 -12.6863 -12.6794 -12.6794 -12.6753 -12.6753 -12.6626 -12.6626 -10.2395 -10.2395 -10.2340 -10.2340 -10.1760 -10.1760 -10.1582 -10.1582 -10.1450 -10.1450 -10.1393 -10.1393 -10.1392 -10.1392 -10.1347 -10.1347 -10.1221 -10.1221 -10.1206 -10.1206 -10.1180 -10.1180 -10.1128 -10.1128 -9.6736 -9.6736 -9.5918 -9.5918 -9.2152 -9.2152 -9.1153 -9.1153 -8.9790 -8.9790 -8.9543 -8.9543 -8.7809 -8.7809 -8.7728 -8.7728 -3.3308 -3.3308 -3.1609 -3.1609 -2.9921 -2.9921 -2.6857 -2.6857 -1.5627 -1.5627 -1.4380 -1.4380 -0.9724 -0.9724 -0.3774 -0.3774 -0.0200 -0.0200 0.3137 0.3137 0.3380 0.3380 0.4825 0.4825 0.5687 0.5687 0.8099 0.8099 0.8747 0.8747 0.9285 0.9285 0.9401 0.9401 0.9957 0.9957 1.1728 1.1728 1.3016 1.3016 2.0527 2.0527 2.1233 2.1233 2.1433 2.1433 2.2504 2.2504 2.5796 2.5796 2.5823 2.5823 2.6133 2.6133 2.7933 2.7933 2.8418 2.8418 2.9791 2.9791 3.0879 3.0879 3.2137 3.2137 3.4308 3.4308 3.5996 3.5996 3.7536 3.7536 3.8931 3.8931 4.0094 4.0094 4.0515 4.0515 4.2831 4.2831 4.5750 4.5750 7.0186 7.0186 7.2955 7.2955 7.4831 7.4831 7.5008 7.5008 8.2814 8.2814 8.4043 8.4043 8.6219 8.6219 8.8025 8.8025 9.0286 9.0286 9.4244 9.4244 9.7305 9.7305 9.7825 9.7825 9.8100 9.8100 9.8344 9.8344 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1395 ( 15254 PWs) bands (ev): -12.9368 -12.9368 -12.9269 -12.9269 -12.8297 -12.8297 -12.8230 -12.8230 -12.7018 -12.7018 -12.6998 -12.6998 -12.6979 -12.6979 -12.6961 -12.6961 -12.6878 -12.6878 -12.6848 -12.6848 -12.6692 -12.6692 -12.6637 -12.6637 -10.2393 -10.2393 -10.2367 -10.2367 -10.1698 -10.1698 -10.1602 -10.1602 -10.1438 -10.1438 -10.1398 -10.1398 -10.1388 -10.1388 -10.1367 -10.1367 -10.1220 -10.1220 -10.1202 -10.1202 -10.1182 -10.1182 -10.1161 -10.1161 -9.6654 -9.6654 -9.6273 -9.6273 -9.1731 -9.1731 -9.0892 -9.0892 -9.0050 -9.0050 -8.8753 -8.8753 -8.8532 -8.8532 -8.7916 -8.7916 -3.3514 -3.3514 -3.1913 -3.1913 -2.9772 -2.9772 -2.7354 -2.7354 -1.4159 -1.4159 -1.3772 -1.3772 -0.8454 -0.8454 -0.5146 -0.5146 0.0910 0.0910 0.2802 0.2802 0.3913 0.3913 0.4802 0.4802 0.5172 0.5172 0.6656 0.6656 0.8359 0.8359 0.8435 0.8435 0.9043 0.9043 0.9433 0.9433 1.0837 1.0837 1.1771 1.1771 2.0927 2.0927 2.1074 2.1074 2.1940 2.1940 2.2320 2.2320 2.6345 2.6345 2.7455 2.7455 2.7876 2.7876 2.8044 2.8044 3.0210 3.0210 3.0761 3.0761 3.0992 3.0992 3.2027 3.2027 3.3571 3.3571 3.5555 3.5555 3.6530 3.6530 3.8640 3.8640 3.9180 3.9180 4.1598 4.1598 4.2460 4.2460 4.4832 4.4832 7.0588 7.0588 7.2082 7.2082 7.5188 7.5188 7.6448 7.6448 8.3607 8.3607 8.4112 8.4112 8.5791 8.5791 8.7805 8.7805 8.9273 8.9273 9.2107 9.2107 9.4031 9.4031 9.5616 9.5616 9.6484 9.6484 9.8606 9.8606 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1479-0.0000 ( 15226 PWs) bands (ev): -12.9374 -12.9374 -12.9275 -12.9275 -12.8292 -12.8292 -12.8226 -12.8226 -12.7022 -12.7022 -12.7012 -12.7012 -12.6975 -12.6975 -12.6963 -12.6963 -12.6853 -12.6853 -12.6824 -12.6824 -12.6709 -12.6709 -12.6651 -12.6651 -10.2386 -10.2386 -10.2360 -10.2360 -10.1713 -10.1713 -10.1627 -10.1627 -10.1437 -10.1437 -10.1409 -10.1409 -10.1375 -10.1375 -10.1354 -10.1354 -10.1218 -10.1218 -10.1210 -10.1210 -10.1164 -10.1164 -10.1137 -10.1137 -9.6603 -9.6603 -9.6212 -9.6212 -9.1714 -9.1714 -9.1197 -9.1197 -8.9864 -8.9864 -8.9696 -8.9696 -8.7796 -8.7796 -8.7757 -8.7757 -3.2871 -3.2871 -3.2024 -3.2024 -2.9333 -2.9333 -2.7864 -2.7864 -1.4593 -1.4593 -1.1839 -1.1839 -1.1748 -1.1748 -0.6635 -0.6635 0.1197 0.1197 0.2617 0.2617 0.3910 0.3910 0.5093 0.5093 0.6003 0.6003 0.8176 0.8176 0.8335 0.8335 0.8978 0.8978 0.9804 0.9804 1.0109 1.0109 1.0780 1.0780 1.2015 1.2015 2.0720 2.0720 2.1121 2.1121 2.1824 2.1824 2.2337 2.2337 2.6231 2.6231 2.6633 2.6633 2.7108 2.7108 2.7765 2.7765 2.9367 2.9367 3.0230 3.0230 3.1461 3.1461 3.2213 3.2213 3.3959 3.3959 3.6359 3.6359 3.7181 3.7181 3.8465 3.8465 4.0354 4.0354 4.0978 4.0978 4.2192 4.2192 4.3332 4.3332 7.0916 7.0916 7.2823 7.2823 7.4388 7.4388 7.5764 7.5764 8.3151 8.3151 8.4242 8.4242 8.6907 8.6907 8.8046 8.8046 8.9669 8.9669 9.3377 9.3377 9.4895 9.4895 9.6314 9.6314 9.8481 9.8481 9.9478 9.9478 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1479 0.1395 ( 15216 PWs) bands (ev): -12.9341 -12.9341 -12.9291 -12.9291 -12.8282 -12.8282 -12.8248 -12.8248 -12.7015 -12.7015 -12.7006 -12.7006 -12.6972 -12.6972 -12.6964 -12.6964 -12.6869 -12.6869 -12.6854 -12.6854 -12.6681 -12.6681 -12.6653 -12.6653 -10.2387 -10.2387 -10.2374 -10.2374 -10.1677 -10.1677 -10.1631 -10.1631 -10.1421 -10.1421 -10.1400 -10.1400 -10.1382 -10.1382 -10.1370 -10.1370 -10.1215 -10.1215 -10.1206 -10.1206 -10.1181 -10.1181 -10.1170 -10.1170 -9.6603 -9.6603 -9.6417 -9.6417 -9.1469 -9.1469 -9.1050 -9.1050 -8.9762 -8.9762 -8.9146 -8.9146 -8.8316 -8.8316 -8.8046 -8.8046 -3.3221 -3.3221 -3.2482 -3.2482 -2.9025 -2.9025 -2.7884 -2.7884 -1.3282 -1.3282 -1.1909 -1.1909 -1.0364 -1.0364 -0.7686 -0.7686 0.2427 0.2427 0.3482 0.3482 0.4325 0.4325 0.4964 0.4964 0.5652 0.5652 0.6976 0.6976 0.8124 0.8124 0.8293 0.8293 0.8643 0.8643 0.8823 0.8823 0.9865 0.9865 1.0514 1.0514 2.1285 2.1285 2.1492 2.1492 2.2280 2.2280 2.2492 2.2492 2.7029 2.7029 2.7612 2.7612 2.7795 2.7795 2.8075 2.8075 2.9880 2.9880 3.0349 3.0349 3.1720 3.1720 3.2562 3.2562 3.4563 3.4563 3.6887 3.6887 3.7554 3.7554 3.8120 3.8120 3.9703 3.9703 4.0713 4.0713 4.1124 4.1124 4.2636 4.2636 7.1178 7.1178 7.2168 7.2168 7.4825 7.4825 7.5709 7.5709 8.3776 8.3776 8.4880 8.4880 8.6873 8.6873 8.8159 8.8159 8.9732 8.9732 9.0834 9.0834 9.2261 9.2261 9.3433 9.3433 9.7902 9.7902 9.9196 9.9196 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 15213 PWs) bands (ev): -12.9293 -12.9293 -12.9149 -12.9149 -12.8452 -12.8452 -12.8360 -12.8360 -12.7057 -12.7057 -12.7041 -12.7041 -12.6972 -12.6972 -12.6935 -12.6935 -12.6828 -12.6828 -12.6721 -12.6721 -12.6590 -12.6590 -12.6508 -12.6508 -10.2510 -10.2510 -10.2436 -10.2436 -10.2123 -10.2123 -10.1977 -10.1977 -10.1482 -10.1482 -10.1420 -10.1420 -10.1375 -10.1375 -10.1318 -10.1318 -10.1253 -10.1253 -10.1210 -10.1210 -10.1184 -10.1184 -10.1123 -10.1123 -9.5390 -9.5390 -9.4725 -9.4725 -9.1406 -9.1406 -9.0981 -9.0981 -8.9408 -8.9408 -8.9207 -8.9207 -8.8058 -8.8058 -8.7658 -8.7658 -3.1573 -3.1573 -3.0252 -3.0252 -2.9268 -2.9268 -2.6188 -2.6188 -1.6110 -1.6110 -1.5364 -1.5364 -0.9657 -0.9657 -0.6786 -0.6786 0.0386 0.0386 0.1875 0.1875 0.2629 0.2629 0.2966 0.2966 0.4147 0.4147 0.5908 0.5908 0.6194 0.6194 0.8332 0.8332 0.8425 0.8425 0.8814 0.8814 0.9483 0.9483 1.0451 1.0451 1.9790 1.9790 2.1066 2.1066 2.1429 2.1429 2.2034 2.2034 2.4889 2.4889 2.5219 2.5219 2.6130 2.6130 2.6905 2.6905 2.8148 2.8148 2.8823 2.8823 2.9883 2.9883 3.1889 3.1889 3.2578 3.2578 3.6416 3.6416 3.6610 3.6610 3.7031 3.7031 4.0534 4.0534 4.0897 4.0897 4.2197 4.2197 4.3918 4.3918 7.2500 7.2500 7.4567 7.4567 7.5587 7.5587 7.6946 7.6946 8.4218 8.4218 8.5144 8.5144 8.7123 8.7123 9.0311 9.0311 9.1209 9.1209 9.2318 9.2318 9.6444 9.6444 9.8647 9.8647 9.9442 9.9442 10.0199 10.0199 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1395 ( 15218 PWs) bands (ev): -12.9261 -12.9261 -12.9177 -12.9177 -12.8467 -12.8467 -12.8343 -12.8343 -12.7052 -12.7052 -12.7043 -12.7043 -12.6952 -12.6952 -12.6934 -12.6934 -12.6821 -12.6821 -12.6768 -12.6768 -12.6595 -12.6595 -12.6496 -12.6496 -10.2514 -10.2514 -10.2423 -10.2423 -10.2100 -10.2100 -10.2010 -10.2010 -10.1459 -10.1459 -10.1429 -10.1429 -10.1368 -10.1368 -10.1323 -10.1323 -10.1281 -10.1281 -10.1198 -10.1198 -10.1180 -10.1180 -10.1131 -10.1131 -9.5372 -9.5372 -9.5035 -9.5035 -9.1060 -9.1060 -9.0546 -9.0546 -8.9703 -8.9703 -8.8667 -8.8667 -8.8527 -8.8527 -8.7911 -8.7911 -3.2066 -3.2066 -3.0907 -3.0907 -2.8403 -2.8403 -2.6351 -2.6351 -1.5413 -1.5413 -1.4894 -1.4894 -0.8897 -0.8897 -0.7295 -0.7295 0.1121 0.1121 0.1694 0.1694 0.3105 0.3105 0.3361 0.3361 0.3877 0.3877 0.5883 0.5883 0.6141 0.6141 0.6695 0.6695 0.6981 0.6981 0.7718 0.7718 0.9880 0.9880 1.0748 1.0748 1.9387 1.9387 2.0405 2.0405 2.2237 2.2237 2.2668 2.2668 2.3793 2.3793 2.4539 2.4539 2.5932 2.5932 2.7194 2.7194 2.8663 2.8663 2.8971 2.8971 3.0809 3.0809 3.1816 3.1816 3.3311 3.3311 3.6670 3.6670 3.7743 3.7743 3.8213 3.8213 4.0053 4.0053 4.0281 4.0281 4.2669 4.2669 4.3794 4.3794 7.2118 7.2118 7.3307 7.3307 7.6382 7.6382 7.6736 7.6736 8.3531 8.3531 8.5180 8.5180 8.7105 8.7105 8.8894 8.8894 9.0774 9.0774 9.2801 9.2801 9.4888 9.4888 9.6444 9.6444 9.7740 9.7740 9.9498 9.9498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1479-0.0000 ( 15200 PWs) bands (ev): -12.9259 -12.9259 -12.9187 -12.9187 -12.8428 -12.8428 -12.8378 -12.8378 -12.7053 -12.7053 -12.7044 -12.7044 -12.6962 -12.6962 -12.6942 -12.6942 -12.6819 -12.6819 -12.6749 -12.6749 -12.6563 -12.6563 -12.6524 -12.6524 -10.2493 -10.2493 -10.2452 -10.2452 -10.2086 -10.2086 -10.2011 -10.2011 -10.1475 -10.1475 -10.1447 -10.1447 -10.1357 -10.1357 -10.1302 -10.1302 -10.1248 -10.1248 -10.1207 -10.1207 -10.1189 -10.1189 -10.1137 -10.1137 -9.5287 -9.5287 -9.4956 -9.4956 -9.1145 -9.1145 -9.0918 -9.0918 -8.9453 -8.9453 -8.9342 -8.9342 -8.7988 -8.7988 -8.7755 -8.7755 -3.1274 -3.1274 -3.0666 -3.0666 -2.8545 -2.8545 -2.7115 -2.7115 -1.4444 -1.4444 -1.3704 -1.3704 -1.1528 -1.1528 -0.9352 -0.9352 0.1094 0.1094 0.2114 0.2114 0.2366 0.2366 0.2801 0.2801 0.3515 0.3515 0.4778 0.4778 0.7033 0.7033 0.7781 0.7781 0.9533 0.9533 0.9866 0.9866 1.0202 1.0202 1.0762 1.0762 2.0314 2.0314 2.0636 2.0636 2.0960 2.0960 2.1825 2.1825 2.4162 2.4162 2.4600 2.4600 2.6991 2.6991 2.8160 2.8160 2.8459 2.8459 2.9317 2.9317 3.0582 3.0582 3.1021 3.1021 3.2144 3.2144 3.4761 3.4761 3.7104 3.7104 3.7365 3.7365 3.9101 3.9101 4.0612 4.0612 4.2889 4.2889 4.4213 4.4213 7.2869 7.2869 7.4861 7.4861 7.5975 7.5975 7.6894 7.6894 8.4937 8.4937 8.5242 8.5242 8.7444 8.7444 8.9956 8.9956 9.1568 9.1568 9.2561 9.2561 9.5956 9.5956 9.7726 9.7726 9.9596 9.9597 9.9897 9.9897 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1479 0.1395 ( 15232 PWs) bands (ev): -12.9240 -12.9240 -12.9198 -12.9198 -12.8435 -12.8435 -12.8372 -12.8372 -12.7050 -12.7050 -12.7045 -12.7045 -12.6947 -12.6947 -12.6936 -12.6936 -12.6813 -12.6813 -12.6781 -12.6781 -12.6570 -12.6570 -12.6520 -12.6520 -10.2492 -10.2492 -10.2445 -10.2445 -10.2073 -10.2073 -10.2025 -10.2025 -10.1467 -10.1467 -10.1451 -10.1451 -10.1360 -10.1360 -10.1333 -10.1333 -10.1251 -10.1251 -10.1210 -10.1210 -10.1169 -10.1169 -10.1138 -10.1138 -9.5322 -9.5322 -9.5153 -9.5153 -9.0916 -9.0916 -9.0651 -9.0651 -8.9418 -8.9418 -8.8886 -8.8886 -8.8404 -8.8404 -8.8078 -8.8078 -3.1839 -3.1839 -3.1291 -3.1291 -2.7826 -2.7826 -2.6847 -2.6847 -1.3796 -1.3796 -1.3548 -1.3548 -1.0758 -1.0758 -0.9708 -0.9708 0.0957 0.0957 0.1460 0.1460 0.2422 0.2422 0.2896 0.2896 0.4456 0.4456 0.5712 0.5712 0.6456 0.6456 0.7688 0.7688 0.8174 0.8174 0.8594 0.8594 1.0304 1.0304 1.0526 1.0526 1.9571 1.9571 2.0389 2.0389 2.1311 2.1311 2.1878 2.1878 2.4173 2.4173 2.5030 2.5030 2.5993 2.5993 2.7281 2.7281 2.7801 2.7801 2.8323 2.8323 3.1539 3.1539 3.2113 3.2113 3.4127 3.4127 3.5968 3.5968 3.7915 3.7915 3.8190 3.8190 3.9432 3.9432 4.1181 4.1181 4.2206 4.2206 4.3533 4.3533 7.1957 7.1957 7.2975 7.2975 7.6459 7.6459 7.7138 7.7138 8.3595 8.3595 8.4726 8.4726 8.8277 8.8277 8.9569 8.9569 9.1710 9.1710 9.2486 9.2486 9.5065 9.5065 9.6235 9.6235 9.8917 9.8917 10.0561 10.0561 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 15226 PWs) bands (ev): -12.9044 -12.9044 -12.8924 -12.8924 -12.8762 -12.8762 -12.8627 -12.8627 -12.7094 -12.7094 -12.7074 -12.7074 -12.7005 -12.7005 -12.6996 -12.6996 -12.6639 -12.6639 -12.6545 -12.6545 -12.6432 -12.6432 -12.6337 -12.6337 -10.2741 -10.2741 -10.2642 -10.2642 -10.2576 -10.2576 -10.2497 -10.2497 -10.1466 -10.1466 -10.1423 -10.1423 -10.1352 -10.1352 -10.1312 -10.1312 -10.1226 -10.1226 -10.1195 -10.1195 -10.1072 -10.1072 -10.1042 -10.1042 -9.2670 -9.2670 -9.2488 -9.2488 -9.1079 -9.1079 -9.0687 -9.0687 -8.8832 -8.8832 -8.8733 -8.8733 -8.8421 -8.8421 -8.7850 -8.7850 -2.7528 -2.7528 -2.6978 -2.6978 -2.6929 -2.6929 -2.5818 -2.5818 -1.9597 -1.9597 -1.5425 -1.5425 -1.3989 -1.3989 -1.0848 -1.0848 -0.2463 -0.2463 -0.2191 -0.2191 0.0226 0.0226 0.1383 0.1383 0.2149 0.2149 0.2557 0.2557 0.6409 0.6409 0.7352 0.7352 0.7998 0.7998 0.8261 0.8261 0.8439 0.8439 1.0766 1.0766 1.9732 1.9732 2.0039 2.0039 2.0418 2.0418 2.1907 2.1907 2.2546 2.2546 2.3783 2.3783 2.4511 2.4511 2.5122 2.5122 2.6288 2.6288 2.7151 2.7151 2.8657 2.8657 3.0203 3.0203 3.1676 3.1676 3.2273 3.2273 3.3799 3.3799 3.7861 3.7861 4.0894 4.0894 4.1266 4.1266 4.1447 4.1447 4.2292 4.2292 7.4063 7.4063 7.5195 7.5195 7.8577 7.8577 7.8699 7.8699 8.5926 8.5926 8.7187 8.7187 8.7986 8.7986 8.9607 8.9607 9.1539 9.1539 9.3854 9.3854 9.6797 9.6797 9.7219 9.7219 10.0437 10.0437 10.1272 10.1272 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1395 ( 15224 PWs) bands (ev): -12.9017 -12.9017 -12.8954 -12.8954 -12.8741 -12.8741 -12.8650 -12.8650 -12.7082 -12.7082 -12.7068 -12.7068 -12.7002 -12.7002 -12.6993 -12.6993 -12.6594 -12.6594 -12.6536 -12.6536 -12.6459 -12.6459 -12.6380 -12.6380 -10.2713 -10.2713 -10.2615 -10.2615 -10.2576 -10.2576 -10.2506 -10.2506 -10.1477 -10.1477 -10.1429 -10.1429 -10.1384 -10.1384 -10.1338 -10.1338 -10.1208 -10.1208 -10.1161 -10.1161 -10.1093 -10.1093 -10.1055 -10.1055 -9.2736 -9.2736 -9.2586 -9.2586 -9.0826 -9.0826 -9.0628 -9.0628 -8.8871 -8.8871 -8.8625 -8.8625 -8.8454 -8.8454 -8.8022 -8.8022 -2.8142 -2.8142 -2.8117 -2.8117 -2.5598 -2.5598 -2.5388 -2.5388 -1.8555 -1.8555 -1.5740 -1.5740 -1.4412 -1.4412 -1.2062 -1.2062 -0.2073 -0.2073 -0.1016 -0.1016 -0.0019 -0.0019 0.1373 0.1373 0.3649 0.3649 0.4501 0.4501 0.5036 0.5036 0.6295 0.6295 0.7767 0.7767 0.8097 0.8097 0.9422 0.9422 1.0559 1.0559 1.8415 1.8415 1.9020 1.9020 1.9722 1.9722 1.9790 1.9790 2.1048 2.1048 2.1177 2.1177 2.3782 2.3782 2.4529 2.4529 2.7674 2.7674 2.8127 2.8127 2.9618 2.9618 3.0695 3.0695 3.4194 3.4194 3.5201 3.5201 3.5569 3.5569 3.7277 3.7277 4.1067 4.1067 4.1648 4.1648 4.1864 4.1864 4.2494 4.2494 7.3566 7.3566 7.4429 7.4429 7.6298 7.6298 7.6812 7.6812 8.5333 8.5333 8.6631 8.6631 8.8619 8.8619 8.9762 8.9762 9.2173 9.2173 9.2812 9.2812 9.4455 9.4455 9.6352 9.6352 10.1058 10.1058 10.2558 10.2559 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1479-0.0000 ( 15245 PWs) bands (ev): -12.9023 -12.9023 -12.8967 -12.8967 -12.8715 -12.8715 -12.8652 -12.8652 -12.7096 -12.7096 -12.7072 -12.7072 -12.7004 -12.7004 -12.6992 -12.6992 -12.6626 -12.6626 -12.6583 -12.6583 -12.6397 -12.6397 -12.6352 -12.6352 -10.2714 -10.2714 -10.2634 -10.2634 -10.2585 -10.2585 -10.2514 -10.2514 -10.1469 -10.1469 -10.1444 -10.1444 -10.1330 -10.1330 -10.1306 -10.1306 -10.1228 -10.1228 -10.1206 -10.1206 -10.1075 -10.1075 -10.1046 -10.1046 -9.2678 -9.2678 -9.2513 -9.2513 -9.0922 -9.0922 -9.0724 -9.0724 -8.8853 -8.8853 -8.8802 -8.8802 -8.8284 -8.8284 -8.7987 -8.7987 -2.7461 -2.7461 -2.7183 -2.7183 -2.6680 -2.6680 -2.6095 -2.6095 -1.8615 -1.8615 -1.6562 -1.6562 -1.3088 -1.3088 -1.1504 -1.1504 -0.1810 -0.1810 -0.0979 -0.0979 -0.0148 -0.0148 0.0875 0.0875 0.2488 0.2488 0.3126 0.3126 0.5343 0.5343 0.6203 0.6203 0.7102 0.7102 0.8028 0.8028 0.9700 0.9700 0.9742 0.9742 1.9394 1.9394 2.0098 2.0098 2.1048 2.1048 2.1505 2.1505 2.2866 2.2866 2.3248 2.3248 2.4603 2.4603 2.5570 2.5570 2.6278 2.6278 2.7298 2.7298 2.9338 2.9338 3.0333 3.0333 3.1252 3.1252 3.1400 3.1400 3.5883 3.5883 3.8704 3.8704 3.9650 3.9650 4.0289 4.0289 4.2133 4.2133 4.2953 4.2953 7.4263 7.4263 7.5309 7.5309 7.8253 7.8253 7.9193 7.9193 8.5564 8.5564 8.6899 8.6899 8.7633 8.7633 8.9918 8.9918 9.2234 9.2234 9.3792 9.3792 9.5101 9.5101 9.6825 9.6825 10.1604 10.1604 10.3468 10.3469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1479 0.1395 ( 15251 PWs) bands (ev): -12.9006 -12.9006 -12.8975 -12.8975 -12.8714 -12.8714 -12.8669 -12.8669 -12.7082 -12.7082 -12.7069 -12.7069 -12.6999 -12.6999 -12.6993 -12.6993 -12.6585 -12.6585 -12.6558 -12.6558 -12.6434 -12.6434 -12.6396 -12.6396 -10.2692 -10.2692 -10.2633 -10.2633 -10.2553 -10.2553 -10.2512 -10.2512 -10.1489 -10.1489 -10.1464 -10.1464 -10.1370 -10.1370 -10.1348 -10.1348 -10.1187 -10.1187 -10.1163 -10.1163 -10.1095 -10.1095 -10.1056 -10.1056 -9.2708 -9.2708 -9.2609 -9.2609 -9.0754 -9.0754 -9.0656 -9.0656 -8.8791 -8.8791 -8.8608 -8.8608 -8.8452 -8.8452 -8.8172 -8.8172 -2.8143 -2.8143 -2.8127 -2.8127 -2.5655 -2.5655 -2.5521 -2.5521 -1.7576 -1.7576 -1.5759 -1.5759 -1.4442 -1.4442 -1.2851 -1.2851 -0.1332 -0.1332 0.0013 0.0013 0.0913 0.0913 0.1328 0.1328 0.3120 0.3120 0.3611 0.3611 0.4003 0.4003 0.5525 0.5525 0.7606 0.7606 0.7884 0.7884 0.9433 0.9433 0.9793 0.9793 1.8382 1.8382 1.8708 1.8708 1.9256 1.9256 1.9701 1.9701 2.2389 2.2389 2.2993 2.2993 2.4101 2.4101 2.4756 2.4756 2.6344 2.6344 2.7732 2.7732 3.0177 3.0177 3.0415 3.0415 3.4391 3.4391 3.4863 3.4863 3.6875 3.6875 3.7804 3.7804 4.0393 4.0393 4.0869 4.0869 4.2129 4.2129 4.2704 4.2704 7.3824 7.3824 7.4391 7.4391 7.6563 7.6563 7.7620 7.7620 8.5444 8.5444 8.6355 8.6355 8.8882 8.8882 8.9582 8.9582 9.1968 9.1968 9.2540 9.2540 9.4557 9.4557 9.5466 9.5466 10.0854 10.0854 10.1985 10.1985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9972 ev ! total energy = -894.05136766 Ry Harris-Foulkes estimate = -894.05136766 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.44003462 Ry hartree contribution = 203.40863350 Ry xc contribution = -233.70720252 Ry ewald contribution = -603.31276402 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file PbCSNCl.save init_run : 4.86s CPU 5.02s WALL ( 1 calls) electrons : 150.22s CPU 153.85s WALL ( 1 calls) Called by init_run: wfcinit : 4.02s CPU 4.07s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 128.91s CPU 130.04s WALL ( 11 calls) sum_band : 18.58s CPU 19.82s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.11s WALL ( 12 calls) newd : 2.67s CPU 3.96s WALL ( 12 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.24s WALL ( 276 calls) cegterg : 123.67s CPU 124.69s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.18s WALL ( 132 calls) addusdens : 1.32s CPU 2.39s WALL ( 11 calls) Called by *egterg: h_psi : 77.85s CPU 78.80s WALL ( 543 calls) s_psi : 10.97s CPU 10.98s WALL ( 543 calls) g_psi : 0.12s CPU 0.10s WALL ( 399 calls) cdiaghg : 24.86s CPU 24.91s WALL ( 531 calls) cegterg:over : 5.43s CPU 5.43s WALL ( 399 calls) cegterg:upda : 3.79s CPU 3.80s WALL ( 399 calls) cegterg:last : 1.59s CPU 1.57s WALL ( 132 calls) cdiaghg:chol : 1.19s CPU 1.21s WALL ( 531 calls) cdiaghg:inve : 0.90s CPU 0.93s WALL ( 531 calls) cdiaghg:para : 2.01s CPU 2.00s WALL ( 1062 calls) Called by h_psi: h_psi:vloc : 60.14s CPU 61.07s WALL ( 543 calls) h_psi:vnl : 17.56s CPU 17.56s WALL ( 543 calls) add_vuspsi : 8.92s CPU 8.87s WALL ( 543 calls) General routines calbec : 11.78s CPU 11.85s WALL ( 675 calls) fft : 0.38s CPU 0.37s WALL ( 356 calls) ffts : 0.04s CPU 0.05s WALL ( 92 calls) fftw : 68.19s CPU 69.28s WALL ( 295292 calls) interpolate : 0.13s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 42.21s CPU 42.82s WALL ( 295740 calls) PWSCF : 2m44.37s CPU 2m51.85s WALL This run was terminated on: 5:57:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=