Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:54:52 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 127 36 10 9197 1409 204 Max 128 37 11 9201 1425 209 Sum 9151 2647 733 662407 102269 14851 bravais-lattice index = 14 lattice parameter (alat) = 14.4243 a.u. unit-cell volume = 2428.7896 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.424278 celldm(2)= 1.000000 celldm(3)= 0.934495 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 0.934495 ) 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 1.070097 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Cl 7.00 35.45300 Cl( 1.00) P 5.00 30.97380 P( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2675242), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5350484), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2675242), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.5350484), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2675242), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5350484), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2675242), wk = 0.0937500 k( 12) = ( 0.2500000 0.4330127 -0.5350484), wk = 0.0937500 k( 13) = ( 0.0000000 -0.2886751 0.2675242), wk = 0.0937500 k( 14) = ( -0.2500000 -0.4330127 0.2675242), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0937500 k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0937500 Dense grid: 662407 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 102269 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 368, 148) NL pseudopotentials 1.34 Mb ( 184, 476) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.07 Mb ( 9201) G-vector shells 0.03 Mb ( 4254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 368, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.15 Mb ( 476, 2, 148) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 123.97645, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 87.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 3.6 total cpu time spent up to now is 34.7 secs total energy = -838.45638369 Ry Harris-Foulkes estimate = -838.71959672 Ry estimated scf accuracy < 0.47048262 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 5.5 total cpu time spent up to now is 51.3 secs total energy = -838.55942117 Ry Harris-Foulkes estimate = -838.61677700 Ry estimated scf accuracy < 0.09944687 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-05, avg # of iterations = 4.9 total cpu time spent up to now is 64.7 secs total energy = -838.58208955 Ry Harris-Foulkes estimate = -838.58599540 Ry estimated scf accuracy < 0.00818115 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-06, avg # of iterations = 6.8 total cpu time spent up to now is 82.9 secs total energy = -838.58523553 Ry Harris-Foulkes estimate = -838.58623583 Ry estimated scf accuracy < 0.00229788 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 3.1 total cpu time spent up to now is 94.9 secs total energy = -838.58567666 Ry Harris-Foulkes estimate = -838.58572311 Ry estimated scf accuracy < 0.00011282 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-08, avg # of iterations = 3.2 total cpu time spent up to now is 109.0 secs total energy = -838.58572000 Ry Harris-Foulkes estimate = -838.58572219 Ry estimated scf accuracy < 0.00000618 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 3.1 total cpu time spent up to now is 123.8 secs total energy = -838.58572203 Ry Harris-Foulkes estimate = -838.58572274 Ry estimated scf accuracy < 0.00000165 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 136.2 secs total energy = -838.58572242 Ry Harris-Foulkes estimate = -838.58572246 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-11, avg # of iterations = 3.0 total cpu time spent up to now is 150.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12797 PWs) bands (ev): -10.3863 -10.3863 -9.9536 -9.9536 -9.9465 -9.9465 -9.8012 -9.8012 -9.8003 -9.8003 -9.7724 -9.7724 -5.3881 -5.3881 -4.3522 -4.3522 -3.5656 -3.5656 -3.5536 -3.5536 -3.2507 -3.2507 -3.2457 -3.2457 -3.2093 -3.2093 -3.1936 -3.1936 -3.1810 -3.1810 -3.0509 -3.0509 -2.9703 -2.9703 -2.9104 -2.9104 -2.8855 -2.8855 -2.8657 -2.8657 -2.7936 -2.7936 -2.6840 -2.6840 -2.6574 -2.6574 -2.6508 -2.6508 -2.5933 -2.5933 -2.5662 -2.5662 -2.4884 -2.4884 -2.4386 -2.4386 -2.4381 -2.4381 -2.4367 -2.4367 -2.3509 -2.3509 -2.2827 -2.2827 -2.1794 -2.1794 -2.1752 -2.1752 -2.1522 -2.1522 -2.1246 -2.1246 -2.1200 -2.1200 -1.5434 -1.5434 -0.7044 -0.7044 -0.0650 -0.0650 0.5483 0.5483 0.9626 0.9626 0.9762 0.9762 1.1436 1.1436 1.1579 1.1579 1.7612 1.7612 2.1535 2.1535 2.1635 2.1635 2.2649 2.2649 2.2752 2.2752 2.2850 2.2850 2.4254 2.4254 2.4606 2.4606 3.0887 3.0887 3.1273 3.1273 3.1939 3.1939 3.6829 3.6829 3.9377 3.9377 4.1198 4.1198 4.1507 4.1507 4.1958 4.1958 4.2001 4.2001 6.3694 6.3694 7.7028 7.7028 8.5543 8.5543 8.8726 8.8726 8.8781 8.8781 9.1646 9.1646 9.2001 9.2001 10.2193 10.2193 10.5202 10.5202 10.5823 10.5823 10.6108 10.6108 10.9656 10.9656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2675 ( 12845 PWs) bands (ev): -10.3803 -10.3803 -9.9548 -9.9548 -9.9477 -9.9477 -9.7997 -9.7997 -9.7989 -9.7989 -9.7798 -9.7798 -5.3834 -5.3834 -4.3381 -4.3381 -3.5498 -3.5498 -3.5466 -3.5466 -3.3267 -3.3267 -3.2639 -3.2639 -3.1992 -3.1992 -3.1729 -3.1729 -3.1267 -3.1267 -3.0502 -3.0502 -2.9418 -2.9418 -2.9044 -2.9044 -2.8863 -2.8863 -2.8615 -2.8615 -2.8008 -2.8008 -2.7081 -2.7081 -2.6685 -2.6685 -2.6607 -2.6607 -2.6052 -2.6052 -2.5603 -2.5603 -2.5024 -2.5024 -2.4507 -2.4507 -2.4253 -2.4253 -2.4113 -2.4113 -2.3529 -2.3529 -2.2806 -2.2806 -2.1874 -2.1874 -2.1756 -2.1756 -2.1515 -2.1515 -2.1403 -2.1403 -2.1285 -2.1285 -1.5232 -1.5232 -0.9465 -0.9465 -0.1086 -0.1086 0.7909 0.7909 0.8470 0.8470 0.8500 0.8500 1.2017 1.2017 1.2114 1.2114 2.1048 2.1048 2.1482 2.1482 2.1571 2.1571 2.2640 2.2640 2.2717 2.2717 2.3178 2.3178 2.7447 2.7447 2.7703 2.7703 3.0994 3.0994 3.1313 3.1313 3.1491 3.1491 3.2864 3.2864 3.8291 3.8291 3.8888 3.8888 3.9181 3.9181 4.1823 4.1823 4.1917 4.1917 6.8301 6.8301 7.7916 7.7916 8.4313 8.4313 8.6570 8.6570 8.6845 8.6845 9.2736 9.2736 9.2791 9.2791 9.4087 9.4087 10.6101 10.6101 10.7211 10.7211 10.8018 10.8018 10.9532 10.9533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5350 ( 12786 PWs) bands (ev): -10.3741 -10.3741 -9.9560 -9.9560 -9.9489 -9.9489 -9.7983 -9.7983 -9.7975 -9.7975 -9.7873 -9.7873 -5.3788 -5.3788 -4.3227 -4.3227 -3.5457 -3.5457 -3.5178 -3.5178 -3.3918 -3.3918 -3.2739 -3.2739 -3.1898 -3.1898 -3.1664 -3.1664 -3.0799 -3.0799 -3.0653 -3.0653 -2.9226 -2.9226 -2.8873 -2.8873 -2.8684 -2.8684 -2.8215 -2.8215 -2.8073 -2.8073 -2.7949 -2.7949 -2.6645 -2.6645 -2.6644 -2.6644 -2.6173 -2.6173 -2.5555 -2.5555 -2.5158 -2.5158 -2.4546 -2.4546 -2.4095 -2.4095 -2.3849 -2.3849 -2.3561 -2.3561 -2.2819 -2.2819 -2.2024 -2.2024 -2.1799 -2.1799 -2.1527 -2.1527 -2.1505 -2.1505 -2.1324 -2.1324 -1.4710 -1.4710 -1.1937 -1.1937 -0.1377 -0.1377 0.8032 0.8032 0.8095 0.8095 1.0694 1.0694 1.1276 1.1276 1.1528 1.1528 2.1128 2.1128 2.1514 2.1514 2.3339 2.3339 2.4345 2.4345 2.5662 2.5662 2.5746 2.5746 2.8328 2.8328 2.8335 2.8335 3.0788 3.0788 3.1066 3.1066 3.1139 3.1139 3.3058 3.3058 3.3464 3.3464 3.6800 3.6800 3.6843 3.6843 4.1443 4.1443 4.1700 4.1700 7.3785 7.3785 8.0400 8.0400 8.3686 8.3686 8.5188 8.5188 8.8287 8.8287 8.8319 8.8319 8.8461 8.8461 8.8647 8.8647 10.5617 10.5617 10.6026 10.6026 11.0679 11.0679 11.2161 11.2161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12781 PWs) bands (ev): -10.3443 -10.3443 -9.9986 -9.9986 -9.9523 -9.9523 -9.8593 -9.8593 -9.7986 -9.7986 -9.7122 -9.7122 -5.2919 -5.2919 -4.5460 -4.5460 -3.5579 -3.5579 -3.5149 -3.5149 -3.3292 -3.3292 -3.2965 -3.2965 -3.2212 -3.2212 -3.1869 -3.1869 -3.1246 -3.1246 -2.9764 -2.9764 -2.9392 -2.9392 -2.9077 -2.9077 -2.8843 -2.8843 -2.8646 -2.8646 -2.7940 -2.7940 -2.7363 -2.7363 -2.6723 -2.6723 -2.6331 -2.6331 -2.5953 -2.5953 -2.5895 -2.5895 -2.5478 -2.5478 -2.5033 -2.5033 -2.4412 -2.4412 -2.4022 -2.4022 -2.2793 -2.2793 -2.2171 -2.2171 -2.1864 -2.1864 -2.1681 -2.1681 -2.1509 -2.1509 -2.1345 -2.1345 -2.0875 -2.0875 -1.4909 -1.4909 -0.6130 -0.6130 0.2060 0.2060 0.5143 0.5143 0.7532 0.7532 0.9597 0.9597 1.2150 1.2150 1.2702 1.2702 1.7433 1.7433 1.9768 1.9768 2.0329 2.0329 2.1278 2.1278 2.3998 2.3998 2.4271 2.4271 2.4528 2.4528 2.5994 2.5994 2.8497 2.8497 3.0551 3.0551 3.1304 3.1304 3.5935 3.5935 3.8640 3.8640 3.9546 3.9546 3.9681 3.9681 4.1075 4.1075 4.2763 4.2763 7.0421 7.0421 8.0814 8.0814 8.6037 8.6037 8.8033 8.8033 8.8148 8.8148 9.1102 9.1102 9.4731 9.4731 9.8022 9.8022 10.4827 10.4827 10.6404 10.6404 10.8033 10.8033 11.0388 11.0390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2675 ( 12830 PWs) bands (ev): -10.3395 -10.3395 -9.9989 -9.9989 -9.9508 -9.9508 -9.8616 -9.8616 -9.8001 -9.8001 -9.7147 -9.7147 -5.2871 -5.2871 -4.5339 -4.5339 -3.5502 -3.5502 -3.5171 -3.5171 -3.3466 -3.3466 -3.2999 -3.2999 -3.2148 -3.2148 -3.1830 -3.1830 -3.1160 -3.1160 -2.9840 -2.9840 -2.9308 -2.9308 -2.8978 -2.8978 -2.8788 -2.8788 -2.8586 -2.8586 -2.8014 -2.8014 -2.7324 -2.7324 -2.6991 -2.6991 -2.6321 -2.6321 -2.6015 -2.6015 -2.5860 -2.5860 -2.5447 -2.5447 -2.5030 -2.5030 -2.4385 -2.4385 -2.4066 -2.4066 -2.2765 -2.2765 -2.2238 -2.2238 -2.1900 -2.1900 -2.1682 -2.1682 -2.1587 -2.1587 -2.1379 -2.1379 -2.1093 -2.1093 -1.5080 -1.5080 -0.7770 -0.7770 0.1659 0.1659 0.6592 0.6592 0.8035 0.8035 1.0148 1.0148 1.2759 1.2759 1.2892 1.2892 1.7097 1.7097 1.9323 1.9323 2.0882 2.0882 2.2366 2.2366 2.3664 2.3664 2.4264 2.4264 2.6629 2.6629 2.7398 2.7398 2.8088 2.8088 3.0379 3.0379 3.2138 3.2138 3.2910 3.2910 3.6438 3.6438 3.8626 3.8626 4.0379 4.0379 4.1420 4.1420 4.2558 4.2558 7.3926 7.3926 8.1297 8.1297 8.4723 8.4723 8.5526 8.5526 8.8695 8.8695 8.9932 8.9932 9.5090 9.5090 9.5206 9.5206 10.4172 10.4172 10.5438 10.5438 10.7307 10.7307 11.0244 11.0245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5350 ( 12802 PWs) bands (ev): -10.3347 -10.3347 -9.9969 -9.9969 -9.9520 -9.9520 -9.8658 -9.8658 -9.7987 -9.7987 -9.7180 -9.7180 -5.2826 -5.2826 -4.5208 -4.5208 -3.5527 -3.5527 -3.5090 -3.5090 -3.3683 -3.3683 -3.2935 -3.2935 -3.2090 -3.2090 -3.1827 -3.1827 -3.1071 -3.1071 -2.9868 -2.9868 -2.9321 -2.9321 -2.8907 -2.8907 -2.8712 -2.8712 -2.8424 -2.8424 -2.8154 -2.8154 -2.7552 -2.7552 -2.6831 -2.6831 -2.6399 -2.6399 -2.6013 -2.6013 -2.5863 -2.5863 -2.5489 -2.5489 -2.5068 -2.5068 -2.4417 -2.4417 -2.3931 -2.3931 -2.2698 -2.2698 -2.2356 -2.2356 -2.1974 -2.1974 -2.1695 -2.1695 -2.1638 -2.1638 -2.1399 -2.1399 -2.1299 -2.1299 -1.5456 -1.5456 -0.8910 -0.8910 0.1348 0.1348 0.7573 0.7573 0.9061 0.9061 1.0396 1.0396 1.2372 1.2372 1.2559 1.2559 1.8839 1.8839 1.9542 1.9542 2.2277 2.2277 2.3160 2.3160 2.3625 2.3625 2.4264 2.4264 2.5986 2.5986 2.8064 2.8064 2.8299 2.8299 2.9867 2.9867 3.2038 3.2038 3.2497 3.2497 3.4766 3.4766 3.7957 3.7957 3.9262 3.9262 4.2176 4.2176 4.2549 4.2549 7.8067 7.8067 8.1631 8.1631 8.3600 8.3600 8.6691 8.6691 8.7225 8.7225 8.7745 8.7745 9.0789 9.0789 9.2886 9.2886 10.3375 10.3375 10.7080 10.7081 10.8157 10.8157 10.9029 10.9029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12802 PWs) bands (ev): -10.2849 -10.2849 -10.0662 -10.0662 -9.9548 -9.9548 -9.8846 -9.8846 -9.7964 -9.7964 -9.6833 -9.6833 -5.1226 -5.1226 -4.7996 -4.7996 -3.5570 -3.5570 -3.4612 -3.4612 -3.3633 -3.3633 -3.3026 -3.3026 -3.2781 -3.2781 -3.1655 -3.1655 -3.1178 -3.1178 -2.9373 -2.9373 -2.9121 -2.9121 -2.8960 -2.8960 -2.8706 -2.8706 -2.8318 -2.8318 -2.8314 -2.8314 -2.7773 -2.7773 -2.6803 -2.6803 -2.6564 -2.6564 -2.6206 -2.6206 -2.5824 -2.5824 -2.5806 -2.5806 -2.5374 -2.5374 -2.4174 -2.4174 -2.4157 -2.4157 -2.2559 -2.2559 -2.2257 -2.2257 -2.1917 -2.1917 -2.1830 -2.1830 -2.1521 -2.1521 -2.1467 -2.1467 -1.8600 -1.8600 -1.5470 -1.5470 -0.3189 -0.3189 0.1384 0.1384 0.5937 0.5937 0.6400 0.6400 0.9621 0.9621 1.3892 1.3892 1.4128 1.4128 1.7428 1.7428 1.8727 1.8727 1.8935 1.8935 2.1397 2.1397 2.1721 2.1721 2.4081 2.4081 2.5217 2.5217 2.5568 2.5568 2.6927 2.6927 2.8907 2.8907 3.2282 3.2282 3.4909 3.4909 3.7699 3.7699 3.7978 3.7978 4.0187 4.0187 4.0697 4.0697 4.3270 4.3270 7.8809 7.8809 8.2429 8.2429 8.3793 8.3793 8.6674 8.6674 8.9355 8.9355 9.0222 9.0222 9.6713 9.6713 10.1734 10.1734 10.3265 10.3265 10.5883 10.5883 10.6401 10.6401 10.9982 10.9982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2675 ( 12770 PWs) bands (ev): -10.2826 -10.2826 -10.0624 -10.0624 -9.9533 -9.9533 -9.8882 -9.8882 -9.7980 -9.7980 -9.6857 -9.6857 -5.1177 -5.1177 -4.7896 -4.7896 -3.5606 -3.5606 -3.4670 -3.4670 -3.3511 -3.3511 -3.3082 -3.3082 -3.2779 -3.2779 -3.1770 -3.1770 -3.1067 -3.1067 -2.9401 -2.9401 -2.9092 -2.9092 -2.8960 -2.8960 -2.8755 -2.8755 -2.8414 -2.8414 -2.8292 -2.8292 -2.7642 -2.7642 -2.6829 -2.6829 -2.6532 -2.6532 -2.6257 -2.6257 -2.5855 -2.5855 -2.5768 -2.5768 -2.5450 -2.5450 -2.4312 -2.4312 -2.3980 -2.3980 -2.2499 -2.2499 -2.2291 -2.2291 -2.1916 -2.1916 -2.1801 -2.1801 -2.1642 -2.1642 -2.1388 -2.1388 -1.9162 -1.9162 -1.6085 -1.6085 -0.3035 -0.3035 0.0157 0.0157 0.7123 0.7123 0.9086 0.9086 1.0157 1.0157 1.3830 1.3830 1.4013 1.4013 1.6768 1.6768 1.7978 1.7978 1.9156 1.9156 2.1124 2.1124 2.2753 2.2753 2.4073 2.4073 2.4770 2.4770 2.5593 2.5593 2.6165 2.6165 2.8812 2.8812 3.2781 3.2781 3.4755 3.4755 3.6843 3.6843 3.8428 3.8428 3.9644 3.9644 4.1831 4.1831 4.3265 4.3265 7.9857 7.9857 8.2789 8.2789 8.4932 8.4932 8.7206 8.7206 8.8141 8.8141 9.0844 9.0844 9.3979 9.3979 9.9525 9.9525 10.0153 10.0153 10.3357 10.3357 10.6272 10.6272 11.0780 11.0780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5350 ( 12760 PWs) bands (ev): -10.2802 -10.2802 -10.0584 -10.0584 -9.9518 -9.9518 -9.8920 -9.8920 -9.7996 -9.7996 -9.6880 -9.6880 -5.1128 -5.1128 -4.7794 -4.7794 -3.5645 -3.5645 -3.4729 -3.4729 -3.3288 -3.3288 -3.3241 -3.3241 -3.2774 -3.2774 -3.1875 -3.1875 -3.0975 -3.0975 -2.9431 -2.9431 -2.9085 -2.9085 -2.8916 -2.8916 -2.8749 -2.8749 -2.8541 -2.8541 -2.8301 -2.8301 -2.7529 -2.7529 -2.6797 -2.6797 -2.6536 -2.6536 -2.6298 -2.6298 -2.5895 -2.5895 -2.5634 -2.5634 -2.5632 -2.5632 -2.4399 -2.4399 -2.3836 -2.3836 -2.2408 -2.2408 -2.2356 -2.2356 -2.1928 -2.1928 -2.1745 -2.1745 -2.1736 -2.1736 -2.1356 -2.1356 -1.9698 -1.9698 -1.6710 -1.6710 -0.2825 -0.2825 -0.0607 -0.0607 0.8783 0.8783 1.0931 1.0931 1.1131 1.1131 1.3777 1.3777 1.4131 1.4131 1.4753 1.4753 1.8859 1.8859 1.8860 1.8860 1.9722 1.9722 2.3060 2.3060 2.4044 2.4044 2.4553 2.4553 2.5972 2.5972 2.7514 2.7514 2.8746 2.8746 3.2683 3.2683 3.3184 3.3184 3.5699 3.5699 3.9159 3.9159 4.0604 4.0604 4.2044 4.2044 4.3222 4.3222 7.9890 7.9890 8.3215 8.3215 8.7292 8.7292 8.8513 8.8513 8.9750 8.9750 9.0084 9.0084 9.1782 9.1782 9.6405 9.6405 9.7016 9.7016 9.8662 9.8662 10.5867 10.5867 11.1627 11.1628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12802 PWs) bands (ev): -10.2872 -10.2872 -10.0389 -10.0389 -9.9987 -9.9987 -9.8525 -9.8525 -9.8112 -9.8112 -9.6819 -9.6819 -5.1229 -5.1229 -4.7992 -4.7992 -3.5415 -3.5415 -3.4902 -3.4902 -3.3666 -3.3666 -3.3081 -3.3081 -3.2466 -3.2466 -3.1728 -3.1728 -3.1141 -3.1141 -2.9295 -2.9295 -2.9133 -2.9133 -2.8960 -2.8960 -2.8784 -2.8784 -2.8687 -2.8687 -2.8151 -2.8151 -2.7583 -2.7583 -2.7013 -2.7013 -2.6343 -2.6343 -2.6051 -2.6051 -2.5870 -2.5870 -2.5587 -2.5587 -2.5222 -2.5222 -2.4650 -2.4650 -2.4118 -2.4118 -2.2648 -2.2648 -2.2246 -2.2246 -2.1939 -2.1939 -2.1799 -2.1799 -2.1592 -2.1592 -2.1498 -2.1498 -1.8525 -1.8525 -1.5553 -1.5553 -0.3564 -0.3564 0.4035 0.4035 0.4709 0.4709 0.6213 0.6213 0.8230 0.8230 1.3448 1.3448 1.4302 1.4302 1.7292 1.7292 1.9354 1.9354 1.9887 1.9887 2.0427 2.0427 2.2823 2.2823 2.2992 2.2992 2.5237 2.5237 2.6333 2.6333 2.8411 2.8411 2.9230 2.9230 2.9668 2.9668 3.4464 3.4464 3.7792 3.7792 3.9164 3.9164 4.0034 4.0034 4.0433 4.0433 4.3299 4.3299 7.8277 7.8277 8.2778 8.2778 8.3760 8.3760 8.6046 8.6046 8.9012 8.9012 9.2100 9.2100 9.8198 9.8198 9.8508 9.8508 10.4975 10.4975 10.7330 10.7330 10.7622 10.7622 10.8401 10.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2675 ( 12783 PWs) bands (ev): -10.2846 -10.2846 -10.0362 -10.0362 -9.9966 -9.9966 -9.8557 -9.8557 -9.8129 -9.8129 -9.6840 -9.6840 -5.1175 -5.1175 -4.7900 -4.7900 -3.5433 -3.5433 -3.4946 -3.4946 -3.3654 -3.3654 -3.3051 -3.3051 -3.2509 -3.2509 -3.1739 -3.1739 -3.1113 -3.1113 -2.9336 -2.9336 -2.9205 -2.9205 -2.8901 -2.8901 -2.8779 -2.8779 -2.8640 -2.8640 -2.8180 -2.8180 -2.7557 -2.7557 -2.6956 -2.6956 -2.6410 -2.6410 -2.6058 -2.6058 -2.5914 -2.5914 -2.5610 -2.5610 -2.5216 -2.5216 -2.4662 -2.4662 -2.4122 -2.4122 -2.2614 -2.2614 -2.2245 -2.2245 -2.1941 -2.1941 -2.1825 -2.1825 -2.1612 -2.1612 -2.1468 -2.1468 -1.9018 -1.9018 -1.6148 -1.6148 -0.3769 -0.3769 0.3702 0.3702 0.4036 0.4036 0.8716 0.8716 1.0025 1.0025 1.3541 1.3541 1.4588 1.4588 1.6926 1.6926 1.7838 1.7838 1.9753 1.9753 2.0928 2.0928 2.2846 2.2846 2.3677 2.3677 2.3740 2.3740 2.7312 2.7312 2.8108 2.8108 2.9093 2.9093 2.9937 2.9937 3.5390 3.5390 3.6599 3.6599 3.7722 3.7722 4.0484 4.0484 4.1584 4.1584 4.3214 4.3214 8.0071 8.0071 8.2887 8.2887 8.4720 8.4720 8.6714 8.6714 8.9105 8.9105 9.1022 9.1022 9.4851 9.4851 9.6398 9.6398 10.2168 10.2168 10.4843 10.4843 10.6448 10.6448 10.8415 10.8415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5350 ( 12796 PWs) bands (ev): -10.2820 -10.2820 -10.0335 -10.0335 -9.9946 -9.9946 -9.8591 -9.8591 -9.8145 -9.8145 -9.6863 -9.6863 -5.1121 -5.1121 -4.7805 -4.7805 -3.5456 -3.5456 -3.4989 -3.4989 -3.3645 -3.3645 -3.3015 -3.3015 -3.2567 -3.2567 -3.1744 -3.1744 -3.1085 -3.1085 -2.9380 -2.9380 -2.9246 -2.9246 -2.8911 -2.8911 -2.8767 -2.8767 -2.8543 -2.8543 -2.8226 -2.8226 -2.7528 -2.7528 -2.6770 -2.6770 -2.6609 -2.6609 -2.6083 -2.6083 -2.5950 -2.5950 -2.5615 -2.5615 -2.5215 -2.5215 -2.4682 -2.4682 -2.4117 -2.4117 -2.2599 -2.2599 -2.2231 -2.2231 -2.1964 -2.1964 -2.1844 -2.1844 -2.1603 -2.1603 -2.1454 -2.1454 -1.9475 -1.9475 -1.6750 -1.6750 -0.3949 -0.3949 0.3689 0.3689 0.3918 0.3918 1.1169 1.1169 1.1266 1.1266 1.3586 1.3586 1.4439 1.4439 1.6540 1.6540 1.7316 1.7316 1.9126 1.9126 2.1433 2.1433 2.1964 2.1964 2.4002 2.4002 2.4828 2.4828 2.7337 2.7337 2.8154 2.8154 2.8313 2.8313 2.9447 2.9447 3.5228 3.5228 3.5601 3.5601 3.9301 3.9301 4.0359 4.0359 4.1715 4.1715 4.2978 4.2978 8.2577 8.2577 8.2790 8.2790 8.6246 8.6246 8.6746 8.6746 8.9673 8.9673 9.0256 9.0256 9.2853 9.2853 9.3330 9.3330 9.8170 9.8170 10.3854 10.3854 10.5344 10.5344 10.6625 10.6625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.2675 ( 12830 PWs) bands (ev): -10.3396 -10.3396 -9.9966 -9.9966 -9.9535 -9.9535 -9.8633 -9.8633 -9.7972 -9.7972 -9.7156 -9.7156 -5.2874 -5.2874 -4.5335 -4.5335 -3.5587 -3.5587 -3.5092 -3.5092 -3.3525 -3.3525 -3.2845 -3.2845 -3.2179 -3.2179 -3.1866 -3.1866 -3.1149 -3.1149 -2.9803 -2.9803 -2.9358 -2.9358 -2.8930 -2.8930 -2.8855 -2.8855 -2.8663 -2.8663 -2.7999 -2.7999 -2.7490 -2.7490 -2.6625 -2.6625 -2.6424 -2.6424 -2.5985 -2.5985 -2.5879 -2.5879 -2.5516 -2.5516 -2.5064 -2.5064 -2.4403 -2.4403 -2.3924 -2.3924 -2.2760 -2.2760 -2.2242 -2.2242 -2.1942 -2.1942 -2.1689 -2.1689 -2.1601 -2.1601 -2.1379 -2.1379 -2.1098 -2.1098 -1.5192 -1.5192 -0.7583 -0.7583 0.1539 0.1539 0.7071 0.7071 0.8420 0.8420 0.8811 0.8811 1.2422 1.2422 1.3094 1.3094 1.8528 1.8528 2.0285 2.0285 2.0957 2.0957 2.1833 2.1833 2.2613 2.2613 2.4865 2.4865 2.5085 2.5085 2.7540 2.7540 2.8683 2.8683 2.9586 2.9586 3.1410 3.1410 3.3910 3.3910 3.6782 3.6782 3.8061 3.8061 4.0380 4.0380 4.2231 4.2231 4.2782 4.2782 7.3334 7.3334 8.1037 8.1037 8.2375 8.2375 8.7323 8.7323 8.9871 8.9871 9.1577 9.1577 9.3093 9.3093 9.5811 9.5811 10.2645 10.2645 10.6939 10.6939 10.8112 10.8112 11.0088 11.0088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2675 ( 12783 PWs) bands (ev): -10.2846 -10.2846 -10.0362 -10.0362 -9.9967 -9.9967 -9.8557 -9.8557 -9.8128 -9.8128 -9.6841 -9.6841 -5.1176 -5.1176 -4.7900 -4.7900 -3.5432 -3.5432 -3.4945 -3.4945 -3.3654 -3.3654 -3.3051 -3.3051 -3.2509 -3.2509 -3.1739 -3.1739 -3.1112 -3.1112 -2.9335 -2.9335 -2.9204 -2.9204 -2.8902 -2.8902 -2.8780 -2.8780 -2.8640 -2.8640 -2.8180 -2.8180 -2.7557 -2.7557 -2.6954 -2.6954 -2.6411 -2.6411 -2.6059 -2.6059 -2.5913 -2.5913 -2.5610 -2.5610 -2.5215 -2.5215 -2.4661 -2.4661 -2.4121 -2.4121 -2.2615 -2.2615 -2.2245 -2.2245 -2.1941 -2.1941 -2.1825 -2.1825 -2.1614 -2.1614 -2.1469 -2.1469 -1.9022 -1.9022 -1.6151 -1.6151 -0.3767 -0.3767 0.3703 0.3703 0.4030 0.4030 0.8732 0.8732 1.0050 1.0050 1.3541 1.3541 1.4571 1.4571 1.6914 1.6914 1.7857 1.7857 1.9724 1.9724 2.0907 2.0907 2.2835 2.2835 2.3678 2.3678 2.3747 2.3747 2.7316 2.7316 2.8114 2.8114 2.9091 2.9091 2.9931 2.9931 3.5366 3.5366 3.6616 3.6616 3.7737 3.7737 4.0499 4.0499 4.1605 4.1605 4.3216 4.3216 8.0047 8.0047 8.2873 8.2873 8.4709 8.4709 8.6738 8.6738 8.9105 8.9105 9.1039 9.1039 9.4816 9.4816 9.6421 9.6421 10.2156 10.2156 10.4810 10.4810 10.6394 10.6394 10.8422 10.8422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8291 ev ! total energy = -838.58572245 Ry Harris-Foulkes estimate = -838.58572245 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.98143398 Ry hartree contribution = 234.50588453 Ry xc contribution = -211.35278726 Ry ewald contribution = -552.75738574 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cd3PCl3.save init_run : 4.82s CPU 5.14s WALL ( 1 calls) electrons : 134.71s CPU 140.38s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 3.51s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 112.23s CPU 113.24s WALL ( 10 calls) sum_band : 18.05s CPU 20.57s WALL ( 10 calls) v_of_rho : 0.28s CPU 0.29s WALL ( 10 calls) v_h : 0.01s CPU 0.03s WALL ( 10 calls) v_xc : 0.26s CPU 0.27s WALL ( 10 calls) newd : 4.26s CPU 6.48s WALL ( 10 calls) mix_rho : 0.14s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 294 calls) cegterg : 108.55s CPU 109.43s WALL ( 140 calls) Called by sum_band: sum_band:bec : 2.40s CPU 2.40s WALL ( 140 calls) addusdens : 3.07s CPU 5.42s WALL ( 10 calls) Called by *egterg: h_psi : 64.13s CPU 64.92s WALL ( 715 calls) s_psi : 8.84s CPU 8.90s WALL ( 715 calls) g_psi : 0.08s CPU 0.09s WALL ( 561 calls) cdiaghg : 26.90s CPU 27.01s WALL ( 687 calls) cegterg:over : 4.83s CPU 4.78s WALL ( 561 calls) cegterg:upda : 3.28s CPU 3.28s WALL ( 561 calls) cegterg:last : 1.12s CPU 1.11s WALL ( 140 calls) cdiaghg:chol : 1.30s CPU 1.35s WALL ( 687 calls) cdiaghg:inve : 1.01s CPU 1.05s WALL ( 687 calls) cdiaghg:para : 2.16s CPU 2.11s WALL ( 1374 calls) Called by h_psi: h_psi:vloc : 49.30s CPU 50.08s WALL ( 715 calls) h_psi:vnl : 14.70s CPU 14.71s WALL ( 715 calls) add_vuspsi : 7.92s CPU 7.92s WALL ( 715 calls) General routines calbec : 9.04s CPU 9.08s WALL ( 855 calls) fft : 0.72s CPU 0.78s WALL ( 304 calls) ffts : 0.02s CPU 0.03s WALL ( 80 calls) fftw : 52.52s CPU 53.37s WALL ( 285032 calls) interpolate : 0.20s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 31.90s CPU 33.16s WALL ( 285416 calls) PWSCF : 2m27.19s CPU 2m37.10s WALL This run was terminated on: 5:57:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=