Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:33: 8 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Tl.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 58 16 3464 2320 340 Max 77 59 17 3470 2342 345 Sum 2737 2107 583 124797 83933 12301 bravais-lattice index = 14 lattice parameter (alat) = 12.6234 a.u. unit-cell volume = 1868.2528 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.623370 celldm(2)= 1.000000 celldm(3)= 1.072455 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 1.072455 ) 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 0.932440 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Sn 14.00 118.71000 Sn( 1.00) Tl 13.00 204.38330 Tl( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 ) ( 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 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 S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2331100), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4662200), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2331100), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4662200), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2331100), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4662200), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2331100), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4662200), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2331100), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4662200), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2331100), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2331100), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2331100), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2331100), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 124797 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 83933 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 584, 104) NL pseudopotentials 1.49 Mb ( 292, 334) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3466) G-vector shells 0.01 Mb ( 1552) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.71 Mb ( 584, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.06 Mb ( 334, 2, 104) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 85.99429, renormalised to 86.00000 Starting wfc are 118 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 24.0 secs total energy = -562.38642540 Ry Harris-Foulkes estimate = -562.75161092 Ry estimated scf accuracy < 0.53400287 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 3.1 total cpu time spent up to now is 34.0 secs total energy = -562.44114538 Ry Harris-Foulkes estimate = -562.74526127 Ry estimated scf accuracy < 0.64171766 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 4.6 total cpu time spent up to now is 45.4 secs total energy = -561.26850826 Ry Harris-Foulkes estimate = -563.05666981 Ry estimated scf accuracy < 314.28179973 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 3.1 total cpu time spent up to now is 55.3 secs total energy = -562.58402104 Ry Harris-Foulkes estimate = -562.61125543 Ry estimated scf accuracy < 0.15531269 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 63.4 secs total energy = -562.59855500 Ry Harris-Foulkes estimate = -562.59983227 Ry estimated scf accuracy < 0.02622176 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 2.3 total cpu time spent up to now is 70.9 secs total energy = -562.59932100 Ry Harris-Foulkes estimate = -562.59945038 Ry estimated scf accuracy < 0.01259136 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.6 total cpu time spent up to now is 78.3 secs total energy = -562.59939404 Ry Harris-Foulkes estimate = -562.59945000 Ry estimated scf accuracy < 0.00980141 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 85.3 secs total energy = -562.59938708 Ry Harris-Foulkes estimate = -562.59942168 Ry estimated scf accuracy < 0.00567766 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 92.4 secs total energy = -562.59937950 Ry Harris-Foulkes estimate = -562.59939591 Ry estimated scf accuracy < 0.00299170 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 1.8 total cpu time spent up to now is 99.9 secs total energy = -562.59937180 Ry Harris-Foulkes estimate = -562.59938287 Ry estimated scf accuracy < 0.00160878 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 1.7 total cpu time spent up to now is 107.2 secs total energy = -562.59936810 Ry Harris-Foulkes estimate = -562.59937405 Ry estimated scf accuracy < 0.00070700 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 114.3 secs total energy = -562.59936496 Ry Harris-Foulkes estimate = -562.59936951 Ry estimated scf accuracy < 0.00023510 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 1.5 total cpu time spent up to now is 121.6 secs total energy = -562.59936723 Ry Harris-Foulkes estimate = -562.59936723 Ry estimated scf accuracy < 0.00000038 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 3.5 total cpu time spent up to now is 131.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10505 PWs) bands (ev): -16.1106 -16.1106 -16.0906 -16.0906 -15.0901 -15.0901 -15.0871 -15.0871 -15.0312 -15.0312 -8.8175 -8.8175 -8.2631 -8.2631 -6.2773 -6.2773 -6.2658 -6.2658 -5.9769 -5.9769 -5.9602 -5.9602 -5.6362 -5.6362 -5.6236 -5.6236 -5.5773 -5.5773 -5.5636 -5.5636 -4.1963 -4.1963 -3.5948 -3.5948 -3.4608 -3.4608 -3.4523 -3.4523 -3.4468 -3.4468 -3.4460 -3.4460 -3.4193 -3.4193 -3.4072 -3.4072 -1.2023 -1.2023 1.1618 1.1618 1.2927 1.2927 1.4313 1.4313 1.4853 1.4853 1.7555 1.7555 1.8200 1.8200 1.8324 1.8324 2.6585 2.6585 2.7280 2.7280 3.6763 3.6763 3.8130 3.8130 3.8152 3.8152 4.5417 4.5417 4.6857 4.6857 4.9512 4.9512 5.0463 5.0463 5.0931 5.0931 5.3013 5.3013 5.5296 5.5296 6.9225 6.9225 7.9665 7.9665 8.7557 8.7557 9.0246 9.0246 9.1390 9.1390 9.2250 9.2250 9.4896 9.4896 9.6529 9.6529 10.4759 10.4759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2331 ( 10452 PWs) bands (ev): -16.1106 -16.1106 -16.0906 -16.0906 -15.0901 -15.0901 -15.0871 -15.0871 -15.0312 -15.0312 -8.7983 -8.7983 -8.2777 -8.2777 -6.2579 -6.2579 -6.2540 -6.2540 -6.0074 -6.0074 -5.9836 -5.9836 -5.6418 -5.6418 -5.6146 -5.6146 -5.5939 -5.5939 -5.5374 -5.5374 -4.1742 -4.1742 -3.6598 -3.6598 -3.4727 -3.4727 -3.4582 -3.4582 -3.4568 -3.4568 -3.4411 -3.4411 -3.4289 -3.4289 -3.4072 -3.4072 -0.9779 -0.9779 0.5267 0.5267 1.3642 1.3642 1.4191 1.4191 1.4573 1.4573 1.6964 1.6964 1.7691 1.7691 2.4787 2.4787 2.6905 2.6905 2.7624 2.7624 3.8752 3.8752 3.9738 3.9738 4.0130 4.0130 4.5543 4.5543 4.6133 4.6133 4.7394 4.7394 4.9857 4.9857 5.0395 5.0395 5.4546 5.4546 5.6335 5.6335 6.8698 6.8698 7.7892 7.7892 8.4052 8.4052 8.5349 8.5349 8.7623 8.7623 8.9280 8.9280 9.4647 9.4647 9.5814 9.5815 10.0295 10.0310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4662 ( 10434 PWs) bands (ev): -16.1106 -16.1106 -16.0906 -16.0906 -15.0901 -15.0901 -15.0871 -15.0871 -15.0312 -15.0312 -8.7778 -8.7778 -8.2937 -8.2937 -6.2402 -6.2402 -6.2332 -6.2332 -6.0426 -6.0426 -6.0090 -6.0090 -5.6363 -5.6363 -5.6169 -5.6169 -5.6002 -5.6002 -5.5222 -5.5222 -4.1485 -4.1485 -3.7210 -3.7210 -3.4909 -3.4909 -3.4760 -3.4760 -3.4553 -3.4553 -3.4364 -3.4364 -3.4339 -3.4339 -3.4061 -3.4061 -0.7077 -0.7077 0.1911 0.1911 1.3132 1.3132 1.3675 1.3675 1.4143 1.4143 1.6290 1.6290 1.7086 1.7086 2.7118 2.7118 2.7950 2.7950 3.0262 3.0262 4.0614 4.0614 4.2572 4.2572 4.2796 4.2796 4.3737 4.3737 4.6335 4.6335 4.7751 4.7751 4.8504 4.8504 4.9282 4.9282 5.4928 5.4928 5.6929 5.6929 6.6507 6.6507 7.6682 7.6682 7.9815 7.9815 8.3519 8.3519 8.5323 8.5323 8.6561 8.6561 9.1024 9.1024 9.2528 9.2528 9.9724 9.9724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 10494 PWs) bands (ev): -16.1106 -16.1106 -16.0906 -16.0906 -15.0902 -15.0902 -15.0871 -15.0871 -15.0312 -15.0312 -8.7238 -8.7238 -8.2378 -8.2378 -6.5816 -6.5816 -6.2802 -6.2802 -6.1420 -6.1420 -5.9607 -5.9607 -5.6419 -5.6419 -5.6316 -5.6316 -5.5899 -5.5899 -5.5703 -5.5703 -3.8291 -3.8291 -3.4949 -3.4949 -3.4617 -3.4617 -3.4544 -3.4544 -3.4413 -3.4413 -3.4183 -3.4183 -3.3719 -3.3719 -3.2779 -3.2779 -1.1289 -1.1289 0.8438 0.8438 0.9979 0.9979 1.4478 1.4478 1.5813 1.5813 1.6529 1.6529 1.9441 1.9441 2.1375 2.1375 2.3155 2.3155 2.6229 2.6229 3.7805 3.7805 3.9593 3.9593 4.0320 4.0320 4.2256 4.2256 4.5137 4.5137 4.7899 4.7899 4.9523 4.9523 5.1396 5.1396 5.4649 5.4649 5.5518 5.5518 7.0451 7.0451 8.4111 8.4111 8.8030 8.8030 8.8902 8.8902 9.1013 9.1013 9.2808 9.2808 9.4063 9.4063 9.6497 9.6497 10.0455 10.0456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2331 ( 10503 PWs) bands (ev): -16.1106 -16.1106 -16.0907 -16.0907 -15.0902 -15.0902 -15.0871 -15.0871 -15.0312 -15.0312 -8.7061 -8.7061 -8.2487 -8.2487 -6.5640 -6.5640 -6.2801 -6.2801 -6.1726 -6.1726 -5.9573 -5.9573 -5.6436 -5.6436 -5.6283 -5.6283 -5.5990 -5.5990 -5.5686 -5.5686 -3.8062 -3.8062 -3.5227 -3.5227 -3.4662 -3.4662 -3.4562 -3.4562 -3.4449 -3.4449 -3.4259 -3.4259 -3.3996 -3.3996 -3.3016 -3.3016 -0.9419 -0.9419 0.4011 0.4011 0.8674 0.8674 1.4875 1.4875 1.6308 1.6308 1.8290 1.8290 2.0818 2.0818 2.3202 2.3202 2.5888 2.5888 2.7390 2.7390 3.6916 3.6916 3.8865 3.8865 4.1047 4.1047 4.2839 4.2839 4.4780 4.4780 4.5739 4.5739 4.9367 4.9367 5.0620 5.0620 5.4461 5.4461 5.7103 5.7103 7.1982 7.1982 8.0339 8.0339 8.3602 8.3602 8.6356 8.6356 8.9210 8.9210 9.2504 9.2504 9.3602 9.3602 9.5879 9.5879 9.9777 9.9777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4662 ( 10480 PWs) bands (ev): -16.1106 -16.1106 -16.0907 -16.0907 -15.0902 -15.0902 -15.0871 -15.0871 -15.0312 -15.0312 -8.6872 -8.6872 -8.2610 -8.2610 -6.5545 -6.5545 -6.2614 -6.2614 -6.1831 -6.1831 -5.9921 -5.9921 -5.6409 -5.6409 -5.6324 -5.6324 -5.6089 -5.6089 -5.5562 -5.5562 -3.7765 -3.7765 -3.5522 -3.5522 -3.4761 -3.4761 -3.4619 -3.4619 -3.4426 -3.4426 -3.4333 -3.4333 -3.4141 -3.4141 -3.3366 -3.3366 -0.7274 -0.7274 0.1530 0.1530 0.7853 0.7853 1.4484 1.4484 1.5369 1.5369 1.8321 1.8321 2.1451 2.1451 2.6301 2.6301 2.7729 2.7729 2.9369 2.9369 3.8502 3.8502 3.9788 3.9788 4.1385 4.1385 4.2450 4.2450 4.4506 4.4506 4.5548 4.5548 4.6461 4.6461 4.9570 4.9570 5.4989 5.4989 5.6783 5.6783 7.1735 7.1735 7.7944 7.7944 8.1607 8.1607 8.4455 8.4455 8.8399 8.8399 9.0439 9.0439 9.2528 9.2528 9.5130 9.5130 10.0210 10.0210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 10490 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.4936 -8.4936 -8.2482 -8.2482 -6.9939 -6.9939 -6.4094 -6.4094 -6.2924 -6.2924 -5.9489 -5.9489 -5.6458 -5.6458 -5.6347 -5.6347 -5.6081 -5.6081 -5.5740 -5.5740 -3.5330 -3.5330 -3.4918 -3.4918 -3.4646 -3.4646 -3.4484 -3.4484 -3.4375 -3.4375 -3.4302 -3.4302 -3.0248 -3.0248 -2.9090 -2.9090 -1.0024 -1.0024 0.6306 0.6306 0.7908 0.7908 1.0086 1.0086 1.3041 1.3041 1.7338 1.7338 1.8769 1.8769 2.3220 2.3220 2.4889 2.4889 2.5842 2.5842 3.4052 3.4052 3.9347 3.9347 4.0018 4.0018 4.3605 4.3605 4.4969 4.4969 4.7443 4.7443 5.0347 5.0347 5.3737 5.3737 5.4551 5.4551 5.5068 5.5068 7.4735 7.4735 8.2290 8.2290 8.4925 8.4925 8.7438 8.7438 9.1809 9.1809 9.3292 9.3292 9.5950 9.5950 9.8921 9.8922 10.0688 10.0688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2331 ( 10501 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.4807 -8.4807 -8.2486 -8.2486 -6.9811 -6.9811 -6.4339 -6.4339 -6.2961 -6.2961 -5.9340 -5.9340 -5.6456 -5.6456 -5.6374 -5.6374 -5.6131 -5.6131 -5.5903 -5.5903 -3.5399 -3.5399 -3.5004 -3.5004 -3.4689 -3.4689 -3.4556 -3.4556 -3.4382 -3.4382 -3.4302 -3.4302 -3.0888 -3.0888 -2.8787 -2.8787 -0.9342 -0.9342 0.2768 0.2768 0.6713 0.6713 1.2368 1.2368 1.6147 1.6147 1.8321 1.8321 2.0664 2.0664 2.3797 2.3797 2.6398 2.6398 2.7730 2.7730 3.2966 3.2966 3.6671 3.6671 4.0098 4.0098 4.3035 4.3035 4.4527 4.4527 4.7402 4.7402 4.8798 4.8798 5.1758 5.1758 5.3705 5.3705 5.4611 5.4611 7.5718 7.5718 8.2792 8.2792 8.4805 8.4805 8.7104 8.7104 9.0622 9.0622 9.2932 9.2932 9.5235 9.5235 9.7036 9.7036 10.1311 10.1312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4662 ( 10500 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.4669 -8.4669 -8.2500 -8.2500 -6.9699 -6.9699 -6.4532 -6.4532 -6.2895 -6.2895 -5.9425 -5.9425 -5.6469 -5.6469 -5.6408 -5.6408 -5.6191 -5.6191 -5.5947 -5.5947 -3.5503 -3.5503 -3.5178 -3.5178 -3.4692 -3.4692 -3.4579 -3.4579 -3.4370 -3.4370 -3.4298 -3.4298 -3.0960 -3.0960 -2.9115 -2.9115 -0.8392 -0.8392 0.1029 0.1029 0.5892 0.5892 1.3289 1.3289 1.7992 1.7992 1.8637 1.8637 2.2959 2.2959 2.3880 2.3880 2.7250 2.7250 2.9983 2.9983 3.4967 3.4967 3.6794 3.6794 3.9848 3.9848 4.0461 4.0461 4.4316 4.4316 4.5600 4.5600 4.6509 4.6509 5.0012 5.0012 5.2359 5.2359 5.4564 5.4564 7.5562 7.5562 8.1143 8.1143 8.4898 8.4898 8.7229 8.7229 9.1262 9.1262 9.3698 9.3698 9.5780 9.5780 9.7029 9.7029 9.9985 9.9988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 10474 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.5584 -8.5584 -8.2235 -8.2235 -6.9455 -6.9455 -6.3854 -6.3854 -6.1923 -6.1923 -5.9980 -5.9980 -5.6446 -5.6446 -5.6341 -5.6341 -5.6009 -5.6009 -5.5851 -5.5851 -3.5594 -3.5594 -3.4880 -3.4880 -3.4616 -3.4616 -3.4578 -3.4578 -3.4368 -3.4368 -3.4254 -3.4254 -3.1273 -3.1273 -2.9667 -2.9667 -1.0421 -1.0421 0.7291 0.7291 0.8441 0.8441 1.1231 1.1231 1.2256 1.2256 1.6401 1.6401 2.0732 2.0732 2.1442 2.1442 2.2792 2.2792 2.8573 2.8573 3.6302 3.6302 3.9421 3.9421 4.1872 4.1872 4.2575 4.2575 4.4199 4.4199 4.6058 4.6058 5.0336 5.0336 5.2564 5.2564 5.3941 5.3941 5.4555 5.4555 7.4353 7.4353 8.3937 8.3937 8.5651 8.5651 8.8922 8.8922 9.0636 9.0636 9.4066 9.4066 9.6210 9.6210 9.7676 9.7676 9.8955 9.8955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464 0.2331 ( 10492 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.5436 -8.5436 -8.2276 -8.2276 -6.9292 -6.9292 -6.4068 -6.4068 -6.1950 -6.1950 -6.0023 -6.0023 -5.6454 -5.6454 -5.6350 -5.6350 -5.6087 -5.6087 -5.5857 -5.5857 -3.5581 -3.5581 -3.4982 -3.4982 -3.4700 -3.4700 -3.4572 -3.4572 -3.4398 -3.4398 -3.4274 -3.4274 -3.1350 -3.1350 -3.0112 -3.0112 -0.9292 -0.9292 0.4171 0.4171 0.6100 0.6100 1.3015 1.3015 1.6382 1.6382 1.7259 1.7259 2.1717 2.1717 2.2505 2.2505 2.3754 2.3754 2.9184 2.9184 3.6077 3.6077 3.9911 3.9911 4.0727 4.0727 4.2935 4.2935 4.4010 4.4010 4.5220 4.5220 4.8987 4.8987 5.0350 5.0350 5.2568 5.2568 5.4829 5.4829 7.4965 7.4965 8.2463 8.2463 8.6201 8.6201 8.7352 8.7352 8.9366 8.9366 9.3264 9.3264 9.5375 9.5375 9.7860 9.7861 10.0774 10.0774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.4662 ( 10524 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.5281 -8.5281 -8.2328 -8.2328 -6.9174 -6.9174 -6.4208 -6.4208 -6.1822 -6.1822 -6.0209 -6.0209 -5.6465 -5.6465 -5.6381 -5.6381 -5.6150 -5.6150 -5.5898 -5.5898 -3.5657 -3.5657 -3.5175 -3.5175 -3.4680 -3.4680 -3.4604 -3.4604 -3.4398 -3.4398 -3.4282 -3.4282 -3.1239 -3.1239 -3.0591 -3.0591 -0.8095 -0.8095 0.2254 0.2254 0.4333 0.4333 1.4326 1.4326 1.6958 1.6958 1.9158 1.9158 2.2623 2.2623 2.3947 2.3947 2.7634 2.7634 2.9631 2.9631 3.4786 3.4786 3.9255 3.9255 4.1201 4.1201 4.3234 4.3234 4.3945 4.3945 4.4944 4.4944 4.5876 4.5876 4.7396 4.7396 5.2528 5.2528 5.3912 5.3912 7.5638 7.5638 8.0649 8.0649 8.4701 8.4701 8.7316 8.7316 9.0674 9.0674 9.3558 9.3558 9.4491 9.4491 9.8500 9.8500 9.9996 9.9996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 10508 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.3709 -8.3709 -8.2777 -8.2777 -7.1736 -7.1736 -6.4529 -6.4529 -6.2038 -6.2038 -6.0226 -6.0226 -5.6454 -5.6454 -5.6319 -5.6319 -5.6165 -5.6165 -5.5868 -5.5868 -3.5071 -3.5071 -3.4930 -3.4930 -3.4657 -3.4657 -3.4553 -3.4553 -3.4429 -3.4429 -3.4224 -3.4224 -2.8129 -2.8129 -2.7942 -2.7942 -1.0205 -1.0205 0.6878 0.6878 0.7654 0.7654 0.8800 0.8800 1.3220 1.3220 1.3891 1.3891 1.7018 1.7018 2.2161 2.2161 2.4190 2.4190 3.2846 3.2846 3.4804 3.4804 4.0446 4.0446 4.0764 4.0764 4.2714 4.2714 4.4486 4.4486 4.6914 4.6914 4.7877 4.7877 5.0351 5.0351 5.5474 5.5474 5.5941 5.5941 7.5869 7.5869 8.1705 8.1705 8.5784 8.5784 8.9435 8.9435 9.0497 9.0497 9.4013 9.4013 9.7118 9.7118 9.8882 9.8882 10.0706 10.0706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.2331 ( 10489 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.3615 -8.3615 -8.2736 -8.2736 -7.1569 -7.1569 -6.4798 -6.4798 -6.2080 -6.2080 -6.0223 -6.0223 -5.6453 -5.6453 -5.6322 -5.6322 -5.6198 -5.6198 -5.5961 -5.5961 -3.5180 -3.5180 -3.4990 -3.4990 -3.4712 -3.4712 -3.4572 -3.4572 -3.4477 -3.4477 -3.4250 -3.4250 -2.8681 -2.8681 -2.7745 -2.7745 -0.9908 -0.9908 0.4196 0.4196 0.6770 0.6770 1.0516 1.0516 1.4831 1.4831 1.6416 1.6416 1.8743 1.8743 2.3350 2.3350 2.5009 2.5009 3.3877 3.3877 3.4420 3.4420 3.7586 3.7586 4.0890 4.0890 4.3269 4.3269 4.4008 4.4008 4.5684 4.5684 4.8337 4.8337 5.0606 5.0606 5.1812 5.1812 5.3772 5.3772 7.4953 7.4953 8.3557 8.3557 8.6263 8.6263 8.8556 8.8556 9.0168 9.0168 9.3847 9.3847 9.5818 9.5818 9.9481 9.9481 10.1025 10.1026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.4662 ( 10508 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.3521 -8.3521 -8.2699 -8.2699 -7.1441 -7.1441 -6.4963 -6.4963 -6.2073 -6.2073 -6.0246 -6.0246 -5.6489 -5.6489 -5.6366 -5.6366 -5.6229 -5.6229 -5.6069 -5.6069 -3.5342 -3.5342 -3.5211 -3.5211 -3.4711 -3.4711 -3.4585 -3.4585 -3.4465 -3.4465 -3.4262 -3.4262 -2.8933 -2.8933 -2.7696 -2.7696 -0.9388 -0.9388 0.2119 0.2119 0.5684 0.5684 1.0260 1.0260 1.6823 1.6823 2.0557 2.0557 2.1777 2.1777 2.4676 2.4676 2.6436 2.6436 3.0196 3.0196 3.6493 3.6493 3.8977 3.8977 4.0575 4.0575 4.1373 4.1373 4.3112 4.3112 4.4908 4.4908 4.6859 4.6859 4.8664 4.8664 4.9810 4.9810 5.1452 5.1452 7.5509 7.5509 8.3614 8.3614 8.7227 8.7227 8.8391 8.8391 9.1844 9.1844 9.3395 9.3395 9.5043 9.5043 9.7722 9.7723 10.0310 10.0315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2309 0.2331 ( 10503 PWs) bands (ev): -16.1106 -16.1106 -16.0907 -16.0907 -15.0902 -15.0902 -15.0871 -15.0871 -15.0312 -15.0312 -8.7061 -8.7061 -8.2488 -8.2488 -6.5731 -6.5731 -6.2608 -6.2608 -6.1525 -6.1525 -5.9948 -5.9948 -5.6457 -5.6457 -5.6281 -5.6281 -5.6048 -5.6048 -5.5544 -5.5544 -3.8050 -3.8050 -3.5181 -3.5181 -3.4704 -3.4704 -3.4516 -3.4516 -3.4424 -3.4424 -3.4245 -3.4245 -3.3862 -3.3862 -3.3273 -3.3273 -0.9363 -0.9363 0.4234 0.4234 0.8835 0.8835 1.4694 1.4694 1.5538 1.5538 1.8831 1.8831 2.0833 2.0833 2.4027 2.4027 2.4850 2.4850 2.6173 2.6173 3.7359 3.7359 4.0492 4.0492 4.1886 4.1886 4.2906 4.2906 4.5417 4.5417 4.7046 4.7046 4.7891 4.7891 4.8895 4.8895 5.4099 5.4099 5.6954 5.6954 7.1408 7.1408 8.0969 8.0969 8.4227 8.4227 8.6049 8.6049 8.9261 8.9261 9.1695 9.1695 9.4702 9.4702 9.5899 9.5899 9.9125 9.9125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4619 0.2331 ( 10501 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.4805 -8.4805 -8.2490 -8.2490 -6.9835 -6.9835 -6.4275 -6.4275 -6.2858 -6.2858 -5.9574 -5.9574 -5.6478 -5.6478 -5.6349 -5.6349 -5.6163 -5.6163 -5.5789 -5.5789 -3.5432 -3.5432 -3.4986 -3.4986 -3.4710 -3.4710 -3.4521 -3.4521 -3.4399 -3.4399 -3.4295 -3.4295 -3.0237 -3.0237 -2.9529 -2.9529 -0.9074 -0.9074 0.3107 0.3107 0.6393 0.6393 1.2292 1.2292 1.6610 1.6610 1.8499 1.8499 1.9675 1.9675 2.3074 2.3074 2.5232 2.5232 2.7936 2.7936 3.3798 3.3798 3.9148 3.9148 4.0163 4.0163 4.3903 4.3903 4.5053 4.5053 4.6241 4.6241 4.8813 4.8813 5.0978 5.0978 5.2330 5.2330 5.4925 5.4925 7.5827 7.5827 8.2268 8.2268 8.3584 8.3584 8.7840 8.7840 9.1082 9.1082 9.4026 9.4026 9.5809 9.5809 9.7688 9.7688 9.8983 9.8983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.2331 ( 10492 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.5437 -8.5437 -8.2278 -8.2278 -6.9345 -6.9345 -6.3979 -6.3979 -6.1812 -6.1812 -6.0153 -6.0153 -5.6471 -5.6471 -5.6337 -5.6337 -5.6099 -5.6099 -5.5888 -5.5888 -3.5637 -3.5637 -3.5027 -3.5027 -3.4689 -3.4689 -3.4552 -3.4552 -3.4383 -3.4383 -3.4297 -3.4297 -3.1244 -3.1244 -3.0102 -3.0102 -0.9208 -0.9208 0.3710 0.3710 0.5570 0.5570 1.2950 1.2950 1.6380 1.6380 1.9956 1.9956 2.0667 2.0667 2.2823 2.2823 2.4038 2.4038 2.8496 2.8496 3.3837 3.3837 4.0459 4.0459 4.1410 4.1410 4.3854 4.3854 4.4490 4.4490 4.5455 4.5455 4.8658 4.8658 5.0545 5.0545 5.1865 5.1865 5.3998 5.3998 7.6124 7.6124 8.2663 8.2663 8.4291 8.4291 8.7105 8.7105 9.1723 9.1723 9.2944 9.2944 9.5630 9.5630 9.6444 9.6444 9.9423 9.9423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.2331 ( 10489 PWs) bands (ev): -16.1107 -16.1107 -16.0907 -16.0907 -15.0903 -15.0903 -15.0872 -15.0872 -15.0312 -15.0312 -8.3617 -8.3617 -8.2738 -8.2738 -7.1616 -7.1616 -6.4684 -6.4684 -6.2030 -6.2030 -6.0249 -6.0249 -5.6478 -5.6478 -5.6341 -5.6341 -5.6209 -5.6209 -5.5996 -5.5996 -3.5230 -3.5230 -3.5058 -3.5058 -3.4701 -3.4701 -3.4555 -3.4555 -3.4451 -3.4451 -3.4270 -3.4270 -2.8588 -2.8588 -2.7698 -2.7698 -0.9691 -0.9691 0.3417 0.3417 0.5688 0.5688 1.0032 1.0032 1.5597 1.5597 1.8946 1.8946 2.0893 2.0893 2.2463 2.2463 2.3422 2.3422 3.1173 3.1173 3.4504 3.4504 3.9737 3.9737 4.1651 4.1651 4.3582 4.3582 4.4773 4.4773 4.6357 4.6357 4.7222 4.7222 4.9796 4.9796 5.1470 5.1470 5.1949 5.1949 7.6804 7.6804 8.4059 8.4059 8.6320 8.6320 8.8892 8.8892 9.1227 9.1227 9.3197 9.3197 9.5312 9.5312 9.6807 9.6807 9.9774 9.9775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3404 ev ! total energy = -562.59936740 Ry Harris-Foulkes estimate = -562.59936741 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.10532778 Ry hartree contribution = 127.34850205 Ry xc contribution = -165.94036328 Ry ewald contribution = -365.90217840 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Tl2SnxAsS3x2.save init_run : 3.27s CPU 3.46s WALL ( 1 calls) electrons : 122.87s CPU 124.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.67s CPU 2.73s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 100.04s CPU 100.87s WALL ( 15 calls) sum_band : 19.84s CPU 19.98s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 2.91s CPU 2.97s WALL ( 15 calls) mix_rho : 0.09s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.53s WALL ( 589 calls) cegterg : 92.15s CPU 92.83s WALL ( 285 calls) Called by sum_band: sum_band:bec : 3.10s CPU 3.09s WALL ( 285 calls) addusdens : 2.26s CPU 2.28s WALL ( 15 calls) Called by *egterg: h_psi : 63.68s CPU 64.26s WALL ( 937 calls) s_psi : 6.80s CPU 6.75s WALL ( 937 calls) g_psi : 0.16s CPU 0.14s WALL ( 633 calls) cdiaghg : 12.19s CPU 12.36s WALL ( 899 calls) cegterg:over : 3.60s CPU 3.51s WALL ( 633 calls) cegterg:upda : 2.88s CPU 2.94s WALL ( 633 calls) cegterg:last : 1.41s CPU 1.43s WALL ( 285 calls) cdiaghg:chol : 0.66s CPU 0.74s WALL ( 899 calls) cdiaghg:inve : 0.57s CPU 0.55s WALL ( 899 calls) cdiaghg:para : 0.97s CPU 0.94s WALL ( 1798 calls) Called by h_psi: h_psi:vloc : 49.52s CPU 49.99s WALL ( 937 calls) h_psi:vnl : 13.84s CPU 13.95s WALL ( 937 calls) add_vuspsi : 7.26s CPU 7.34s WALL ( 937 calls) General routines calbec : 9.34s CPU 9.41s WALL ( 1222 calls) fft : 0.20s CPU 0.19s WALL ( 459 calls) ffts : 0.02s CPU 0.04s WALL ( 120 calls) fftw : 56.71s CPU 57.26s WALL ( 336500 calls) interpolate : 0.09s CPU 0.09s WALL ( 120 calls) Parallel routines fft_scatter : 18.36s CPU 18.26s WALL ( 337079 calls) PWSCF : 2m12.17s CPU 2m16.94s WALL This run was terminated on: 19:35:25 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=