Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 0 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 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 51 50 13 4469 4373 601 Max 52 51 14 4480 4409 612 Sum 3691 3667 967 322025 316467 43525 bravais-lattice index = 14 lattice parameter (alat) = 12.8879 a.u. unit-cell volume = 3271.1909 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 12.887931 celldm(2)= 1.000000 celldm(3)= 1.764516 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 1.764516 ) 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 0.566728 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Cr 14.00 51.99610 Cr( 1.00) Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1889092), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1889092), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1889092), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1889092), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1889092), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1889092), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 322025 G-vectors FFT dimensions: ( 75, 75, 135) Smooth grid: 316467 G-vectors FFT dimensions: ( 75, 75, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.45 Mb ( 1130, 200) NL pseudopotentials 4.83 Mb ( 565, 560) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4473) G-vector shells 0.02 Mb ( 2224) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.79 Mb ( 1130, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 3.42 Mb ( 560, 2, 200) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 165.95933, renormalised to 166.00000 Starting wfc are 196 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 18.1 secs per-process dynamical memory: 101.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 40.3 secs total energy = -1340.50097897 Ry Harris-Foulkes estimate = -1344.68649812 Ry estimated scf accuracy < 4.99468467 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 4.2 total cpu time spent up to now is 66.8 secs total energy = -1335.99174026 Ry Harris-Foulkes estimate = -1356.03797437 Ry estimated scf accuracy < 83.51178072 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-03, avg # of iterations = 3.1 total cpu time spent up to now is 89.2 secs total energy = -1343.74089356 Ry Harris-Foulkes estimate = -1343.91628545 Ry estimated scf accuracy < 0.99269471 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-04, avg # of iterations = 2.3 total cpu time spent up to now is 106.4 secs total energy = -1343.74669949 Ry Harris-Foulkes estimate = -1343.82292702 Ry estimated scf accuracy < 0.46463265 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 2.0 total cpu time spent up to now is 123.3 secs total energy = -1343.75136709 Ry Harris-Foulkes estimate = -1343.77485864 Ry estimated scf accuracy < 0.10515651 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 8.0 total cpu time spent up to now is 145.9 secs total energy = -1343.76285405 Ry Harris-Foulkes estimate = -1343.76355831 Ry estimated scf accuracy < 0.00448276 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 7.7 total cpu time spent up to now is 169.7 secs total energy = -1343.76343025 Ry Harris-Foulkes estimate = -1343.76360820 Ry estimated scf accuracy < 0.00188318 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 185.7 secs total energy = -1343.76352608 Ry Harris-Foulkes estimate = -1343.76352860 Ry estimated scf accuracy < 0.00000758 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 3.9 total cpu time spent up to now is 211.5 secs total energy = -1343.76353098 Ry Harris-Foulkes estimate = -1343.76353185 Ry estimated scf accuracy < 0.00000423 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 228.4 secs total energy = -1343.76353108 Ry Harris-Foulkes estimate = -1343.76353140 Ry estimated scf accuracy < 0.00000088 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 247.3 secs total energy = -1343.76353124 Ry Harris-Foulkes estimate = -1343.76353134 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 265.3 secs total energy = -1343.76353128 Ry Harris-Foulkes estimate = -1343.76353129 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 2.1 total cpu time spent up to now is 284.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39545 PWs) bands (ev): -68.3219 -68.3219 -68.3194 -68.3194 -47.9720 -47.9720 -47.9720 -47.9720 -47.9717 -47.9717 -47.9717 -47.9717 -47.7933 -47.7933 -47.7933 -47.7933 -40.3748 -40.3748 -40.3744 -40.3744 -39.4024 -39.4024 -39.4021 -39.4021 -39.3905 -39.3905 -39.3900 -39.3900 -20.0220 -20.0220 -20.0218 -20.0218 -20.0183 -20.0183 -20.0182 -20.0182 -19.8452 -19.8452 -19.8452 -19.8452 -19.8435 -19.8435 -19.8432 -19.8432 -19.8420 -19.8420 -19.8417 -19.8417 -19.8416 -19.8416 -19.8414 -19.8414 -19.8381 -19.8381 -19.8380 -19.8380 -19.6667 -19.6667 -19.6667 -19.6667 -19.6627 -19.6627 -19.6627 -19.6627 -12.2800 -12.2800 -12.1610 -12.1610 -11.7739 -11.7739 -11.6311 -11.6311 -11.6071 -11.6071 -11.6042 -11.6042 -11.5935 -11.5935 -11.5909 -11.5909 -11.5183 -11.5183 -11.5179 -11.5179 -11.5040 -11.5040 -11.5036 -11.5036 -2.0344 -2.0344 -1.8941 -1.8941 -1.3351 -1.3351 -1.1618 -1.1618 -1.1313 -1.1313 -1.0149 -1.0149 -1.0149 -1.0149 -0.9690 -0.9690 -0.9206 -0.9206 -0.9188 -0.9188 -0.8851 -0.8851 -0.8734 -0.8734 -0.8535 -0.8535 -0.8274 -0.8274 -0.6183 -0.6183 -0.6068 -0.6068 -0.5026 -0.5026 -0.4935 -0.4935 0.0266 0.0266 0.1805 0.1805 0.2255 0.2255 0.2501 0.2501 0.2767 0.2767 0.5814 0.5814 0.6096 0.6096 0.7707 0.7707 0.8483 0.8483 0.8491 0.8491 0.9128 0.9128 0.9153 0.9153 0.9941 0.9941 1.0178 1.0178 1.0236 1.0236 1.0429 1.0429 1.0613 1.0613 1.0932 1.0932 3.3293 3.3293 3.3973 3.3973 3.4004 3.4004 3.4371 3.4371 3.4603 3.4603 3.4999 3.4999 4.9744 4.9744 4.9776 4.9776 5.0641 5.0641 5.0657 5.0657 6.8331 6.8331 8.2260 8.2260 8.4330 8.4330 8.7309 8.7309 9.5412 9.5412 9.7036 9.7036 10.3421 10.3453 10.3791 10.3792 10.3933 10.3933 10.4284 10.4287 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9189 0.9189 0.8998 0.8998 0.3784 0.3784 0.0991 0.0991 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 39563 PWs) bands (ev): -68.3214 -68.3214 -68.3204 -68.3204 -47.9720 -47.9720 -47.9720 -47.9720 -47.9717 -47.9717 -47.9717 -47.9717 -47.7933 -47.7933 -47.7933 -47.7933 -40.3747 -40.3747 -40.3746 -40.3746 -39.4023 -39.4023 -39.4023 -39.4023 -39.3904 -39.3904 -39.3902 -39.3902 -20.0219 -20.0219 -20.0219 -20.0219 -20.0183 -20.0183 -20.0182 -20.0182 -19.8452 -19.8452 -19.8452 -19.8452 -19.8435 -19.8435 -19.8433 -19.8433 -19.8419 -19.8419 -19.8418 -19.8418 -19.8416 -19.8416 -19.8415 -19.8415 -19.8381 -19.8381 -19.8380 -19.8380 -19.6667 -19.6667 -19.6667 -19.6667 -19.6627 -19.6627 -19.6627 -19.6627 -12.2556 -12.2556 -12.1976 -12.1976 -11.7314 -11.7314 -11.6615 -11.6615 -11.6041 -11.6041 -11.6012 -11.6012 -11.5974 -11.5974 -11.5946 -11.5946 -11.5143 -11.5143 -11.5139 -11.5139 -11.5072 -11.5072 -11.5068 -11.5068 -1.9843 -1.9843 -1.9135 -1.9135 -1.3020 -1.3020 -1.1259 -1.1259 -1.1100 -1.1100 -1.0755 -1.0755 -1.0216 -1.0216 -0.9745 -0.9745 -0.9685 -0.9685 -0.9389 -0.9389 -0.9127 -0.9127 -0.9050 -0.9050 -0.8924 -0.8924 -0.8818 -0.8818 -0.5909 -0.5909 -0.5862 -0.5862 -0.5320 -0.5320 -0.5269 -0.5269 0.1957 0.1957 0.2047 0.2047 0.3539 0.3539 0.3610 0.3610 0.3893 0.3893 0.5268 0.5268 0.5579 0.5579 0.7869 0.7869 0.7971 0.7971 0.8330 0.8330 0.8645 0.8645 0.9279 0.9279 0.9374 0.9374 0.9799 0.9799 0.9984 0.9984 1.0129 1.0129 1.0503 1.0503 1.0598 1.0598 3.3526 3.3526 3.3870 3.3870 3.4136 3.4136 3.4442 3.4442 3.4536 3.4536 3.4841 3.4841 4.9946 4.9946 4.9974 4.9974 5.0398 5.0398 5.0419 5.0419 7.0775 7.0775 7.6684 7.6684 8.7528 8.7528 8.7768 8.7768 9.5684 9.5684 9.7011 9.7011 10.2568 10.2569 10.2805 10.2805 10.4163 10.4164 10.4206 10.4206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9603 0.9603 0.7732 0.7732 0.2652 0.2652 0.1527 0.1527 0.0188 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 39528 PWs) bands (ev): -68.3207 -68.3207 -68.3204 -68.3204 -47.9720 -47.9720 -47.9719 -47.9719 -47.9718 -47.9718 -47.9717 -47.9717 -47.7933 -47.7933 -47.7933 -47.7933 -40.3746 -40.3746 -40.3746 -40.3746 -39.4022 -39.4022 -39.4022 -39.4022 -39.3904 -39.3904 -39.3902 -39.3902 -20.0215 -20.0215 -20.0214 -20.0214 -20.0188 -20.0188 -20.0187 -20.0187 -19.8455 -19.8455 -19.8451 -19.8451 -19.8440 -19.8440 -19.8430 -19.8430 -19.8425 -19.8425 -19.8420 -19.8420 -19.8408 -19.8408 -19.8405 -19.8405 -19.8383 -19.8383 -19.8382 -19.8382 -19.6667 -19.6667 -19.6667 -19.6667 -19.6627 -19.6627 -19.6627 -19.6627 -12.2341 -12.2341 -12.1394 -12.1394 -11.7474 -11.7474 -11.6486 -11.6486 -11.6383 -11.6383 -11.6243 -11.6243 -11.6208 -11.6208 -11.5931 -11.5931 -11.5284 -11.5284 -11.5244 -11.5244 -11.5017 -11.5017 -11.5009 -11.5009 -1.9802 -1.9802 -1.8516 -1.8516 -1.2875 -1.2875 -1.2334 -1.2334 -1.1484 -1.1484 -1.0569 -1.0569 -1.0250 -1.0250 -0.9518 -0.9518 -0.9288 -0.9288 -0.8838 -0.8838 -0.8603 -0.8603 -0.8444 -0.8444 -0.7972 -0.7972 -0.7466 -0.7466 -0.6388 -0.6388 -0.6078 -0.6078 -0.5155 -0.5155 -0.5030 -0.5030 0.0977 0.0977 0.2585 0.2585 0.2960 0.2960 0.3767 0.3767 0.4051 0.4051 0.4946 0.4946 0.5835 0.5835 0.6102 0.6102 0.6391 0.6391 0.7656 0.7656 0.8066 0.8066 0.9091 0.9091 0.9517 0.9517 0.9853 0.9853 1.0022 1.0022 1.0348 1.0348 1.0515 1.0515 1.0907 1.0907 3.3580 3.3580 3.3848 3.3848 3.4150 3.4150 3.4456 3.4456 3.4761 3.4761 3.5068 3.5068 4.9266 4.9266 4.9704 4.9704 5.0307 5.0307 5.0407 5.0407 7.3994 7.3994 8.6362 8.6362 8.8496 8.8496 9.0442 9.0442 9.3753 9.3753 9.6072 9.6073 9.7094 9.7094 9.8101 9.8101 9.9600 9.9600 10.1360 10.1361 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9660 0.9660 0.7544 0.7544 0.2451 0.2451 0.0333 0.0333 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 39525 PWs) bands (ev): -68.3207 -68.3207 -68.3203 -68.3203 -47.9720 -47.9720 -47.9719 -47.9719 -47.9718 -47.9718 -47.9717 -47.9717 -47.7933 -47.7933 -47.7933 -47.7933 -40.3746 -40.3746 -40.3746 -40.3746 -39.4022 -39.4022 -39.4021 -39.4021 -39.3903 -39.3903 -39.3902 -39.3902 -20.0215 -20.0215 -20.0214 -20.0214 -20.0188 -20.0188 -20.0187 -20.0187 -19.8454 -19.8454 -19.8452 -19.8452 -19.8438 -19.8438 -19.8433 -19.8433 -19.8423 -19.8423 -19.8421 -19.8421 -19.8408 -19.8408 -19.8405 -19.8405 -19.8383 -19.8383 -19.8382 -19.8382 -19.6667 -19.6667 -19.6667 -19.6667 -19.6627 -19.6627 -19.6627 -19.6627 -12.2139 -12.2139 -12.1674 -12.1674 -11.7175 -11.7175 -11.6672 -11.6672 -11.6397 -11.6397 -11.6228 -11.6228 -11.6162 -11.6162 -11.6033 -11.6033 -11.5233 -11.5233 -11.5161 -11.5161 -11.5107 -11.5107 -11.5034 -11.5034 -1.9403 -1.9403 -1.8751 -1.8751 -1.3045 -1.3045 -1.2011 -1.2011 -1.1311 -1.1311 -1.1056 -1.1056 -1.0370 -1.0370 -0.9837 -0.9837 -0.9437 -0.9437 -0.9059 -0.9059 -0.8538 -0.8538 -0.8411 -0.8411 -0.7800 -0.7800 -0.7677 -0.7677 -0.6215 -0.6215 -0.5668 -0.5668 -0.5506 -0.5506 -0.5036 -0.5036 0.1874 0.1874 0.2875 0.2875 0.3814 0.3814 0.3844 0.3844 0.4278 0.4278 0.4514 0.4514 0.5019 0.5019 0.5501 0.5501 0.6953 0.6953 0.7811 0.7811 0.8195 0.8195 0.8830 0.8830 0.9470 0.9470 0.9621 0.9621 0.9910 0.9910 1.0234 1.0234 1.0614 1.0614 1.0674 1.0674 3.3657 3.3657 3.3902 3.3902 3.4097 3.4097 3.4464 3.4464 3.4783 3.4783 3.4998 3.4998 4.9308 4.9308 4.9741 4.9741 5.0079 5.0079 5.0505 5.0505 7.6070 7.6070 8.1249 8.1249 9.1151 9.1151 9.1595 9.1595 9.3463 9.3463 9.4696 9.4696 9.7023 9.7023 9.8556 9.8556 10.0029 10.0029 10.0242 10.0242 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.9500 0.9500 0.8200 0.8200 0.2348 0.2348 0.0284 0.0284 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 39546 PWs) bands (ev): -68.3210 -68.3210 -68.3206 -68.3206 -47.9719 -47.9719 -47.9719 -47.9719 -47.9718 -47.9718 -47.9718 -47.9718 -47.7933 -47.7933 -47.7933 -47.7933 -40.3747 -40.3747 -40.3746 -40.3746 -39.4022 -39.4022 -39.4022 -39.4022 -39.3904 -39.3904 -39.3903 -39.3903 -20.0208 -20.0208 -20.0207 -20.0207 -20.0196 -20.0196 -20.0194 -20.0194 -19.8454 -19.8454 -19.8453 -19.8453 -19.8446 -19.8446 -19.8433 -19.8433 -19.8429 -19.8429 -19.8412 -19.8412 -19.8402 -19.8402 -19.8396 -19.8396 -19.8389 -19.8389 -19.8388 -19.8388 -19.6667 -19.6667 -19.6667 -19.6667 -19.6628 -19.6628 -19.6628 -19.6628 -12.1680 -12.1680 -12.1290 -12.1290 -11.7046 -11.7046 -11.6904 -11.6904 -11.6647 -11.6647 -11.6634 -11.6634 -11.6344 -11.6344 -11.5939 -11.5939 -11.5371 -11.5371 -11.5281 -11.5281 -11.5023 -11.5023 -11.5016 -11.5016 -1.9109 -1.9109 -1.8206 -1.8206 -1.2416 -1.2416 -1.2348 -1.2348 -1.1142 -1.1142 -1.0815 -1.0815 -1.0538 -1.0538 -1.0102 -1.0102 -0.9583 -0.9583 -0.8852 -0.8852 -0.8279 -0.8279 -0.8061 -0.8061 -0.7281 -0.7281 -0.6420 -0.6420 -0.5832 -0.5832 -0.5604 -0.5604 -0.5418 -0.5418 -0.5073 -0.5073 0.0489 0.0489 0.1497 0.1497 0.1654 0.1654 0.3520 0.3520 0.5040 0.5040 0.5397 0.5397 0.5527 0.5527 0.6263 0.6263 0.6379 0.6379 0.6570 0.6570 0.7254 0.7254 0.8863 0.8863 0.9161 0.9161 0.9548 0.9548 1.0049 1.0049 1.0104 1.0104 1.0863 1.0863 1.1311 1.1311 3.3425 3.3425 3.3507 3.3507 3.4279 3.4279 3.4596 3.4596 3.5001 3.5001 3.5227 3.5227 4.9117 4.9117 4.9695 4.9695 4.9981 4.9981 5.0077 5.0077 8.4484 8.4484 8.6883 8.6883 9.0147 9.0147 9.1342 9.1342 9.2996 9.2996 9.3169 9.3169 9.4453 9.4453 9.4666 9.4666 9.7212 9.7212 9.7772 9.7772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9971 0.9971 0.5431 0.5431 0.1041 0.1041 0.0059 0.0059 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 39512 PWs) bands (ev): -68.3207 -68.3207 -68.3202 -68.3202 -47.9719 -47.9719 -47.9719 -47.9719 -47.9718 -47.9718 -47.9718 -47.9718 -47.7933 -47.7933 -47.7933 -47.7933 -40.3746 -40.3746 -40.3746 -40.3746 -39.4022 -39.4022 -39.4021 -39.4021 -39.3903 -39.3903 -39.3902 -39.3902 -20.0208 -20.0208 -20.0207 -20.0207 -20.0195 -20.0195 -20.0195 -20.0195 -19.8453 -19.8453 -19.8452 -19.8452 -19.8444 -19.8444 -19.8439 -19.8439 -19.8423 -19.8423 -19.8415 -19.8415 -19.8400 -19.8400 -19.8397 -19.8397 -19.8388 -19.8388 -19.8388 -19.8388 -19.6667 -19.6667 -19.6667 -19.6667 -19.6627 -19.6627 -19.6627 -19.6627 -12.1586 -12.1586 -12.1391 -12.1391 -11.7163 -11.7163 -11.7004 -11.7004 -11.6570 -11.6570 -11.6374 -11.6374 -11.6282 -11.6282 -11.6102 -11.6102 -11.5284 -11.5284 -11.5220 -11.5220 -11.5149 -11.5149 -11.5049 -11.5049 -1.8885 -1.8885 -1.8432 -1.8432 -1.2949 -1.2949 -1.2925 -1.2925 -1.0708 -1.0708 -1.0512 -1.0512 -1.0470 -1.0470 -0.9755 -0.9755 -0.9224 -0.9224 -0.8866 -0.8866 -0.8103 -0.8103 -0.7770 -0.7770 -0.7506 -0.7506 -0.6566 -0.6566 -0.6068 -0.6068 -0.5749 -0.5749 -0.5156 -0.5156 -0.5004 -0.5004 0.1158 0.1158 0.1459 0.1459 0.1988 0.1988 0.2456 0.2456 0.2860 0.2860 0.4667 0.4667 0.5835 0.5835 0.6060 0.6060 0.7134 0.7134 0.7517 0.7517 0.7884 0.7884 0.8836 0.8836 0.9251 0.9251 0.9556 0.9556 1.0121 1.0121 1.0258 1.0258 1.0950 1.0950 1.1174 1.1174 3.3469 3.3469 3.3500 3.3500 3.4111 3.4111 3.4510 3.4510 3.5108 3.5108 3.5286 3.5286 4.8998 4.8998 4.9346 4.9346 5.0163 5.0163 5.0441 5.0441 8.5091 8.5091 8.7475 8.7475 8.8079 8.8079 9.0008 9.0008 9.1425 9.1425 9.2391 9.2391 9.5003 9.5003 9.5888 9.5888 9.9075 9.9075 9.9776 9.9776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.9973 0.9973 0.8045 0.8045 0.1790 0.1790 0.0027 0.0027 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 39560 PWs) bands (ev): -68.3211 -68.3211 -68.3207 -68.3207 -47.9719 -47.9719 -47.9719 -47.9719 -47.9718 -47.9718 -47.9718 -47.9718 -47.7933 -47.7933 -47.7933 -47.7933 -40.3747 -40.3747 -40.3746 -40.3746 -39.4023 -39.4023 -39.4022 -39.4022 -39.3904 -39.3904 -39.3903 -39.3903 -20.0208 -20.0208 -20.0207 -20.0207 -20.0196 -20.0196 -20.0195 -20.0195 -19.8463 -19.8463 -19.8450 -19.8450 -19.8438 -19.8438 -19.8428 -19.8428 -19.8423 -19.8423 -19.8420 -19.8420 -19.8407 -19.8407 -19.8405 -19.8405 -19.8385 -19.8385 -19.8384 -19.8384 -19.6667 -19.6667 -19.6667 -19.6667 -19.6628 -19.6628 -19.6627 -19.6627 -12.1712 -12.1712 -12.1262 -12.1262 -11.7076 -11.7076 -11.6839 -11.6839 -11.6600 -11.6600 -11.6587 -11.6587 -11.6239 -11.6239 -11.6215 -11.6215 -11.5372 -11.5372 -11.5234 -11.5234 -11.5095 -11.5095 -11.4944 -11.4944 -1.8918 -1.8918 -1.8147 -1.8147 -1.2237 -1.2237 -1.1734 -1.1734 -1.1515 -1.1515 -1.1051 -1.1051 -1.0633 -1.0633 -0.9704 -0.9704 -0.9312 -0.9312 -0.9021 -0.9021 -0.8893 -0.8893 -0.8118 -0.8118 -0.7513 -0.7513 -0.7145 -0.7145 -0.6000 -0.6000 -0.5809 -0.5809 -0.5625 -0.5625 -0.5252 -0.5252 0.1729 0.1729 0.2096 0.2096 0.3126 0.3126 0.3521 0.3521 0.4667 0.4667 0.5122 0.5122 0.5622 0.5622 0.5899 0.5899 0.6113 0.6113 0.6506 0.6506 0.6997 0.6997 0.7926 0.7926 0.9421 0.9421 0.9577 0.9577 1.0087 1.0087 1.0618 1.0618 1.0958 1.0958 1.1051 1.1051 3.3718 3.3718 3.3874 3.3874 3.4207 3.4207 3.4398 3.4398 3.4814 3.4814 3.5139 3.5139 4.9096 4.9096 4.9762 4.9762 5.0008 5.0008 5.0111 5.0111 8.2054 8.2054 9.0050 9.0050 9.1182 9.1182 9.1223 9.1223 9.1725 9.1725 9.2683 9.2683 9.3504 9.3504 9.4713 9.4713 9.5200 9.5200 9.7529 9.7529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9867 0.9867 0.9589 0.9589 0.6701 0.6701 0.3327 0.3327 0.0228 0.0228 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 39506 PWs) bands (ev): -68.3204 -68.3204 -68.3203 -68.3203 -47.9719 -47.9719 -47.9719 -47.9719 -47.9718 -47.9718 -47.9718 -47.9718 -47.7933 -47.7933 -47.7933 -47.7933 -40.3746 -40.3746 -40.3746 -40.3746 -39.4021 -39.4021 -39.4021 -39.4021 -39.3903 -39.3903 -39.3903 -39.3903 -20.0207 -20.0207 -20.0207 -20.0207 -20.0195 -20.0195 -20.0195 -20.0195 -19.8461 -19.8461 -19.8453 -19.8453 -19.8435 -19.8435 -19.8429 -19.8429 -19.8423 -19.8423 -19.8421 -19.8421 -19.8406 -19.8406 -19.8405 -19.8405 -19.8385 -19.8385 -19.8384 -19.8384 -19.6667 -19.6667 -19.6667 -19.6667 -19.6628 -19.6628 -19.6627 -19.6627 -12.1605 -12.1605 -12.1381 -12.1381 -11.7059 -11.7059 -11.6949 -11.6949 -11.6698 -11.6698 -11.6494 -11.6494 -11.6167 -11.6167 -11.6088 -11.6088 -11.5318 -11.5318 -11.5247 -11.5247 -11.5199 -11.5199 -11.4972 -11.4972 -1.8654 -1.8654 -1.8363 -1.8363 -1.2984 -1.2984 -1.1949 -1.1949 -1.1233 -1.1233 -1.0520 -1.0520 -1.0006 -1.0006 -0.9841 -0.9841 -0.9446 -0.9446 -0.9109 -0.9109 -0.8503 -0.8503 -0.8241 -0.8241 -0.7711 -0.7711 -0.7552 -0.7552 -0.6454 -0.6454 -0.5499 -0.5499 -0.5284 -0.5284 -0.5227 -0.5227 0.2297 0.2297 0.2680 0.2680 0.3099 0.3099 0.3580 0.3580 0.3862 0.3862 0.4078 0.4078 0.5532 0.5532 0.5859 0.5859 0.6145 0.6145 0.6418 0.6418 0.7148 0.7148 0.8272 0.8272 0.9465 0.9465 1.0051 1.0051 1.0121 1.0121 1.0497 1.0497 1.0902 1.0902 1.1004 1.1004 3.3767 3.3767 3.4016 3.4016 3.4156 3.4156 3.4387 3.4387 3.4841 3.4841 3.5017 3.5017 4.9113 4.9113 4.9648 4.9648 4.9926 4.9926 5.0356 5.0356 8.3843 8.3843 8.6231 8.6231 8.9754 8.9754 9.1344 9.1344 9.1699 9.1699 9.1731 9.1731 9.4740 9.4740 9.5058 9.5058 9.6989 9.6990 9.9208 9.9209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9809 0.9809 0.8915 0.8915 0.7466 0.7466 0.3497 0.3497 0.0189 0.0189 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 39525 PWs) bands (ev): -68.3207 -68.3207 -68.3203 -68.3203 -47.9720 -47.9720 -47.9719 -47.9719 -47.9718 -47.9718 -47.9717 -47.9717 -47.7933 -47.7933 -47.7933 -47.7933 -40.3746 -40.3746 -40.3746 -40.3746 -39.4022 -39.4022 -39.4021 -39.4021 -39.3903 -39.3903 -39.3902 -39.3902 -20.0215 -20.0215 -20.0214 -20.0214 -20.0188 -20.0188 -20.0187 -20.0187 -19.8454 -19.8454 -19.8452 -19.8452 -19.8438 -19.8438 -19.8433 -19.8433 -19.8423 -19.8423 -19.8421 -19.8421 -19.8408 -19.8408 -19.8405 -19.8405 -19.8383 -19.8383 -19.8382 -19.8382 -19.6667 -19.6667 -19.6667 -19.6667 -19.6627 -19.6627 -19.6627 -19.6627 -12.2139 -12.2139 -12.1674 -12.1674 -11.7175 -11.7175 -11.6672 -11.6672 -11.6397 -11.6397 -11.6228 -11.6228 -11.6162 -11.6162 -11.6033 -11.6033 -11.5233 -11.5233 -11.5161 -11.5161 -11.5107 -11.5107 -11.5034 -11.5034 -1.9403 -1.9403 -1.8751 -1.8751 -1.3045 -1.3045 -1.2011 -1.2011 -1.1311 -1.1311 -1.1056 -1.1056 -1.0370 -1.0370 -0.9837 -0.9837 -0.9437 -0.9437 -0.9059 -0.9059 -0.8538 -0.8538 -0.8411 -0.8411 -0.7800 -0.7800 -0.7677 -0.7677 -0.6215 -0.6215 -0.5668 -0.5668 -0.5506 -0.5506 -0.5036 -0.5036 0.1874 0.1874 0.2875 0.2875 0.3814 0.3814 0.3844 0.3844 0.4278 0.4278 0.4514 0.4514 0.5019 0.5019 0.5501 0.5501 0.6953 0.6953 0.7811 0.7811 0.8195 0.8195 0.8830 0.8830 0.9470 0.9470 0.9621 0.9621 0.9910 0.9910 1.0234 1.0234 1.0614 1.0614 1.0674 1.0674 3.3657 3.3657 3.3902 3.3902 3.4097 3.4097 3.4464 3.4464 3.4783 3.4783 3.4998 3.4998 4.9308 4.9308 4.9741 4.9741 5.0079 5.0079 5.0505 5.0505 7.6070 7.6070 8.1249 8.1249 9.1151 9.1151 9.1594 9.1594 9.3463 9.3463 9.4696 9.4696 9.7022 9.7022 9.8557 9.8557 10.0029 10.0029 10.0242 10.0242 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.9500 0.9500 0.8200 0.8200 0.2348 0.2348 0.0284 0.0284 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1889 ( 39506 PWs) bands (ev): -68.3204 -68.3204 -68.3203 -68.3203 -47.9719 -47.9719 -47.9719 -47.9719 -47.9718 -47.9718 -47.9718 -47.9718 -47.7933 -47.7933 -47.7933 -47.7933 -40.3746 -40.3746 -40.3746 -40.3746 -39.4021 -39.4021 -39.4021 -39.4021 -39.3903 -39.3903 -39.3903 -39.3903 -20.0207 -20.0207 -20.0207 -20.0207 -20.0195 -20.0195 -20.0195 -20.0195 -19.8461 -19.8461 -19.8452 -19.8452 -19.8436 -19.8436 -19.8427 -19.8427 -19.8423 -19.8423 -19.8420 -19.8420 -19.8407 -19.8407 -19.8405 -19.8405 -19.8385 -19.8385 -19.8384 -19.8384 -19.6667 -19.6667 -19.6667 -19.6667 -19.6628 -19.6628 -19.6627 -19.6627 -12.1607 -12.1607 -12.1382 -12.1382 -11.7047 -11.7047 -11.6838 -11.6838 -11.6609 -11.6609 -11.6578 -11.6578 -11.6304 -11.6304 -11.6189 -11.6189 -11.5240 -11.5240 -11.5164 -11.5164 -11.5126 -11.5126 -11.5092 -11.5092 -1.8795 -1.8795 -1.8310 -1.8310 -1.2684 -1.2684 -1.2411 -1.2411 -1.1505 -1.1505 -1.1067 -1.1067 -1.0568 -1.0568 -0.9590 -0.9590 -0.9148 -0.9148 -0.8646 -0.8646 -0.8071 -0.8071 -0.7678 -0.7678 -0.6973 -0.6973 -0.6827 -0.6827 -0.6555 -0.6555 -0.5982 -0.5982 -0.5430 -0.5430 -0.5149 -0.5149 0.0889 0.0889 0.1687 0.1687 0.2356 0.2356 0.2912 0.2912 0.3384 0.3384 0.4958 0.4958 0.5761 0.5761 0.5889 0.5889 0.6313 0.6313 0.7124 0.7124 0.8120 0.8120 0.8618 0.8618 0.9571 0.9571 0.9721 0.9721 1.0031 1.0031 1.0579 1.0579 1.0961 1.0961 1.1106 1.1106 3.3587 3.3587 3.3798 3.3798 3.3993 3.3993 3.4520 3.4520 3.4873 3.4873 3.5290 3.5290 4.8682 4.8682 4.9813 4.9813 5.0055 5.0055 5.0530 5.0530 8.2749 8.2749 8.7380 8.7380 8.9185 8.9185 9.1182 9.1182 9.2007 9.2007 9.2719 9.2719 9.2944 9.2944 9.4834 9.4834 9.7111 9.7111 9.8922 9.8922 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.9762 0.9762 0.9072 0.9072 0.1684 0.1684 0.0149 0.0149 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.4303 ev ! total energy = -1343.76353128 Ry Harris-Foulkes estimate = -1343.76353129 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -934.22766922 Ry hartree contribution = 513.37189183 Ry xc contribution = -258.77242055 Ry ewald contribution = -664.13253792 Ry smearing contrib. (-TS) = -0.00279542 Ry convergence has been achieved in 13 iterations Writing output data file Na3CrCl6.save init_run : 6.18s CPU 6.35s WALL ( 1 calls) electrons : 260.08s CPU 266.77s WALL ( 1 calls) Called by init_run: wfcinit : 5.63s CPU 5.72s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 225.76s CPU 231.08s WALL ( 13 calls) sum_band : 31.49s CPU 32.24s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.14s CPU 0.13s WALL ( 14 calls) newd : 2.51s CPU 3.13s WALL ( 14 calls) mix_rho : 0.16s CPU 0.18s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.86s WALL ( 270 calls) cegterg : 213.70s CPU 218.85s WALL ( 130 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.24s WALL ( 130 calls) addusdens : 0.82s CPU 1.34s WALL ( 13 calls) Called by *egterg: h_psi : 136.00s CPU 137.40s WALL ( 601 calls) s_psi : 17.60s CPU 17.65s WALL ( 601 calls) g_psi : 0.34s CPU 0.33s WALL ( 461 calls) cdiaghg : 31.07s CPU 31.15s WALL ( 591 calls) cegterg:over : 12.41s CPU 12.44s WALL ( 461 calls) cegterg:upda : 10.19s CPU 10.19s WALL ( 461 calls) cegterg:last : 4.30s CPU 4.26s WALL ( 130 calls) cdiaghg:chol : 1.60s CPU 1.60s WALL ( 591 calls) cdiaghg:inve : 1.29s CPU 1.28s WALL ( 591 calls) cdiaghg:para : 2.58s CPU 2.56s WALL ( 1182 calls) Called by h_psi: h_psi:vloc : 101.94s CPU 103.07s WALL ( 601 calls) h_psi:vnl : 33.26s CPU 33.50s WALL ( 601 calls) add_vuspsi : 16.33s CPU 16.62s WALL ( 601 calls) General routines calbec : 23.64s CPU 23.57s WALL ( 731 calls) fft : 0.33s CPU 0.38s WALL ( 418 calls) ffts : 0.12s CPU 0.09s WALL ( 108 calls) fftw : 116.80s CPU 118.24s WALL ( 307156 calls) interpolate : 0.19s CPU 0.19s WALL ( 108 calls) Parallel routines fft_scatter : 51.74s CPU 52.22s WALL ( 307682 calls) PWSCF : 4m40.78s CPU 5m 0.41s WALL This run was terminated on: 9:34: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=