Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:10 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 68 66 18 3954 3874 552 Max 69 67 19 3957 3897 559 Sum 2455 2407 661 142365 139989 19905 bravais-lattice index = 14 lattice parameter (alat) = 10.4899 a.u. unit-cell volume = 1447.3167 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 10.489869 celldm(2)= 1.000000 celldm(3)= 1.447847 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 1.447847 ) 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 0.690681 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 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 1229 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Al 3.00 26.98150 Al( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2302269), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2302269), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2302269), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2302269), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2302269), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2302269), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2302269), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 142365 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 139989 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 982, 106) NL pseudopotentials 2.07 Mb ( 491, 276) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3957) G-vector shells 0.01 Mb ( 1958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.35 Mb ( 982, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.89 Mb ( 276, 2, 106) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.95774, renormalised to 88.00000 Starting wfc are 122 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 121.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 14.4 secs total energy = -580.70468231 Ry Harris-Foulkes estimate = -584.82548536 Ry estimated scf accuracy < 5.26304779 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 26.0 secs total energy = -578.61759716 Ry Harris-Foulkes estimate = -588.98465864 Ry estimated scf accuracy < 31.74495630 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 36.0 secs total energy = -583.58746360 Ry Harris-Foulkes estimate = -583.98555894 Ry estimated scf accuracy < 1.02814762 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 3.2 total cpu time spent up to now is 43.3 secs total energy = -583.68553920 Ry Harris-Foulkes estimate = -583.74702925 Ry estimated scf accuracy < 0.18346197 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 4.3 total cpu time spent up to now is 53.6 secs total energy = -583.75566719 Ry Harris-Foulkes estimate = -583.76640717 Ry estimated scf accuracy < 0.03192729 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 3.4 total cpu time spent up to now is 61.3 secs total energy = -583.75959000 Ry Harris-Foulkes estimate = -583.75987893 Ry estimated scf accuracy < 0.00097989 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 7.5 total cpu time spent up to now is 76.0 secs total energy = -583.76039805 Ry Harris-Foulkes estimate = -583.76061185 Ry estimated scf accuracy < 0.00060413 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 2.9 total cpu time spent up to now is 83.1 secs total energy = -583.76045488 Ry Harris-Foulkes estimate = -583.76046263 Ry estimated scf accuracy < 0.00002111 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 5.8 total cpu time spent up to now is 97.1 secs total energy = -583.76048194 Ry Harris-Foulkes estimate = -583.76048866 Ry estimated scf accuracy < 0.00002175 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 103.6 secs total energy = -583.76047980 Ry Harris-Foulkes estimate = -583.76048291 Ry estimated scf accuracy < 0.00000592 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-09, avg # of iterations = 3.1 total cpu time spent up to now is 113.5 secs total energy = -583.76048308 Ry Harris-Foulkes estimate = -583.76048383 Ry estimated scf accuracy < 0.00000238 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 119.9 secs total energy = -583.76048270 Ry Harris-Foulkes estimate = -583.76048314 Ry estimated scf accuracy < 0.00000089 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 129.8 secs total energy = -583.76048313 Ry Harris-Foulkes estimate = -583.76048322 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 1.9 total cpu time spent up to now is 136.5 secs total energy = -583.76048312 Ry Harris-Foulkes estimate = -583.76048314 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 3.2 total cpu time spent up to now is 145.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17425 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4388 -33.4388 -33.4380 -33.4380 -31.0368 -31.0368 -31.0349 -31.0349 -31.0248 -31.0248 -31.0243 -31.0243 -14.2161 -14.2161 -13.7942 -13.7942 -13.3780 -13.3780 -13.0511 -13.0511 -12.9693 -12.9693 -12.7558 -12.7558 -12.6649 -12.6649 -12.4110 -12.4110 -12.3713 -12.3713 -2.7460 -2.7460 -2.6215 -2.6215 -1.4537 -1.4537 -1.4522 -1.4522 -0.9715 -0.9715 -0.7844 -0.7844 -0.7818 -0.7818 -0.7028 -0.7028 -0.6707 -0.6707 -0.4125 -0.4125 -0.3905 -0.3905 0.0770 0.0770 0.2449 0.2449 0.3599 0.3599 0.5571 0.5571 1.0056 1.0056 1.0592 1.0592 1.4689 1.4689 1.5974 1.5974 1.6538 1.6538 2.4693 2.4693 2.7452 2.7452 2.8268 2.8268 2.8655 2.8655 2.9609 2.9609 2.9717 2.9717 3.2502 3.2502 7.3482 7.3482 7.3526 7.3526 7.8508 7.8508 7.8604 7.8604 8.6039 8.6039 9.3083 9.3083 9.4027 9.4027 9.7923 9.7923 9.8062 9.8062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2302 ( 17473 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4388 -33.4388 -33.4380 -33.4380 -31.0366 -31.0366 -31.0350 -31.0350 -31.0248 -31.0248 -31.0244 -31.0244 -14.1471 -14.1471 -13.9244 -13.9244 -13.3131 -13.3131 -13.0502 -13.0502 -12.9691 -12.9691 -12.7559 -12.7559 -12.6651 -12.6651 -12.4117 -12.4117 -12.3732 -12.3732 -2.7753 -2.7753 -2.5982 -2.5982 -1.4927 -1.4927 -1.4837 -1.4837 -1.0223 -1.0223 -0.7964 -0.7964 -0.7936 -0.7936 -0.6335 -0.6335 -0.6180 -0.6180 -0.2949 -0.2949 -0.2404 -0.2404 0.0478 0.0478 0.1387 0.1387 0.2173 0.2173 0.4487 0.4487 0.9543 0.9543 0.9952 0.9952 1.6394 1.6394 1.8199 1.8199 1.8862 1.8862 2.3321 2.3321 2.5939 2.5939 2.6229 2.6229 2.7458 2.7458 3.0713 3.0713 3.0862 3.0862 3.2502 3.2502 7.4421 7.4421 7.4442 7.4442 7.7678 7.7678 7.7746 7.7746 9.0132 9.0132 9.0824 9.0824 9.6739 9.6739 9.7721 9.7722 9.8000 9.8001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17498 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4388 -33.4388 -33.4381 -33.4381 -31.0366 -31.0366 -31.0351 -31.0351 -31.0249 -31.0249 -31.0245 -31.0245 -14.1522 -14.1522 -13.7721 -13.7721 -13.3285 -13.3285 -13.0985 -13.0985 -13.0058 -13.0058 -12.7790 -12.7790 -12.6945 -12.6945 -12.4192 -12.4192 -12.3733 -12.3733 -2.7791 -2.7791 -2.6278 -2.6278 -1.6149 -1.6149 -1.4730 -1.4730 -1.1985 -1.1985 -1.0780 -1.0780 -1.0132 -1.0132 -0.5224 -0.5224 -0.4634 -0.4634 -0.2985 -0.2985 -0.2003 -0.2003 0.0269 0.0269 0.2958 0.2958 0.5966 0.5966 0.6859 0.6859 0.9733 0.9733 1.0990 1.0990 1.5853 1.5853 1.7939 1.7939 1.8627 1.8627 2.4545 2.4545 2.5087 2.5087 2.6714 2.6714 2.7505 2.7505 2.9940 2.9940 3.0556 3.0556 3.1342 3.1342 7.3868 7.3868 7.4747 7.4747 7.7622 7.7622 7.9509 7.9509 8.9671 8.9671 9.1804 9.1804 9.3427 9.3427 9.6192 9.6192 9.7315 9.7316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2302 ( 17481 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4387 -33.4387 -33.4382 -33.4382 -31.0366 -31.0366 -31.0352 -31.0352 -31.0249 -31.0249 -31.0245 -31.0245 -14.0833 -14.0833 -13.8919 -13.8919 -13.2766 -13.2766 -13.0961 -13.0961 -13.0055 -13.0055 -12.7796 -12.7796 -12.6948 -12.6948 -12.4175 -12.4175 -12.3758 -12.3758 -2.7797 -2.7797 -2.6316 -2.6316 -1.6234 -1.6234 -1.5098 -1.5098 -1.2943 -1.2943 -1.0551 -1.0551 -0.9269 -0.9269 -0.4509 -0.4509 -0.3907 -0.3907 -0.3270 -0.3270 -0.2756 -0.2756 0.0516 0.0516 0.2947 0.2947 0.5456 0.5456 0.5732 0.5732 1.0557 1.0557 1.0844 1.0844 1.7082 1.7082 1.8458 1.8458 2.0135 2.0135 2.3528 2.3528 2.5069 2.5069 2.5632 2.5632 2.6761 2.6761 2.9472 2.9472 3.0931 3.0931 3.1535 3.1535 7.4306 7.4306 7.5427 7.5427 7.6949 7.6949 7.8967 7.8967 9.0794 9.0794 9.3536 9.3536 9.5146 9.5146 9.5635 9.5635 9.7121 9.7121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17508 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4387 -33.4387 -33.4384 -33.4384 -31.0363 -31.0363 -31.0356 -31.0356 -31.0251 -31.0251 -31.0249 -31.0249 -14.0302 -14.0302 -13.7130 -13.7130 -13.3360 -13.3360 -13.1158 -13.1158 -13.0158 -13.0158 -12.9159 -12.9159 -12.7023 -12.7023 -12.4320 -12.4320 -12.3803 -12.3803 -2.8096 -2.8096 -2.6768 -2.6768 -1.8443 -1.8443 -1.5965 -1.5965 -1.3260 -1.3260 -1.2676 -1.2676 -0.9578 -0.9578 -0.5911 -0.5911 -0.5355 -0.5355 -0.2336 -0.2336 0.0482 0.0482 0.1980 0.1980 0.2698 0.2698 0.5536 0.5536 0.9312 0.9312 1.2501 1.2501 1.4159 1.4159 1.8339 1.8339 1.9876 1.9876 2.0277 2.0277 2.3050 2.3050 2.3274 2.3274 2.6350 2.6350 2.6561 2.6561 2.7754 2.7754 2.8874 2.8874 3.1558 3.1558 7.4312 7.4312 7.6640 7.6640 7.6945 7.6945 8.1014 8.1014 8.6600 8.6600 8.9416 8.9416 9.6245 9.6245 9.6457 9.6457 9.6557 9.6557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2302 ( 17486 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4387 -33.4387 -33.4384 -33.4384 -31.0363 -31.0363 -31.0356 -31.0356 -31.0250 -31.0250 -31.0249 -31.0249 -13.9691 -13.9691 -13.8078 -13.8078 -13.3238 -13.3238 -13.0974 -13.0974 -13.0158 -13.0158 -12.9117 -12.9117 -12.7027 -12.7027 -12.4260 -12.4260 -12.3854 -12.3854 -2.8185 -2.8185 -2.6667 -2.6667 -1.7527 -1.7527 -1.5856 -1.5856 -1.5178 -1.5178 -1.2627 -1.2627 -1.0782 -1.0782 -0.5100 -0.5100 -0.3350 -0.3350 -0.2332 -0.2332 -0.1268 -0.1268 0.1490 0.1490 0.4045 0.4045 0.5983 0.5983 0.9339 0.9339 1.3069 1.3069 1.4190 1.4190 1.8188 1.8188 1.9762 1.9762 2.0279 2.0279 2.3216 2.3216 2.3916 2.3916 2.5874 2.5874 2.6456 2.6456 2.7685 2.7685 2.8091 2.8091 3.1290 3.1290 7.4403 7.4403 7.6241 7.6241 7.7271 7.7271 8.0736 8.0736 8.7172 8.7172 9.0160 9.0160 9.5615 9.5615 9.5900 9.5900 9.7474 9.7477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17505 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4387 -33.4387 -33.4383 -33.4383 -31.0364 -31.0364 -31.0354 -31.0354 -31.0251 -31.0251 -31.0247 -31.0247 -14.0565 -14.0565 -13.7298 -13.7298 -13.2600 -13.2600 -13.2091 -13.2091 -13.0207 -13.0207 -12.8334 -12.8334 -12.7208 -12.7208 -12.4248 -12.4248 -12.3828 -12.3828 -2.8054 -2.8054 -2.6559 -2.6559 -1.7879 -1.7879 -1.5428 -1.5428 -1.3563 -1.3563 -1.2613 -1.2613 -1.0814 -1.0814 -0.5503 -0.5503 -0.3500 -0.3500 -0.3072 -0.3072 0.0162 0.0162 0.1054 0.1054 0.3157 0.3157 0.7624 0.7624 0.8650 0.8650 1.0429 1.0429 1.2770 1.2770 1.7594 1.7594 2.0517 2.0517 2.1130 2.1130 2.1360 2.1360 2.4449 2.4449 2.4756 2.4756 2.7160 2.7160 2.8755 2.8755 3.0488 3.0488 3.0684 3.0684 7.4970 7.4970 7.5318 7.5318 7.7451 7.7451 8.0328 8.0328 8.8568 8.8568 9.0839 9.0839 9.3600 9.3600 9.4728 9.4728 9.7386 9.7386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2302 ( 17499 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4387 -33.4387 -33.4383 -33.4383 -31.0364 -31.0364 -31.0355 -31.0355 -31.0251 -31.0251 -31.0247 -31.0247 -13.9909 -13.9909 -13.8327 -13.8327 -13.2327 -13.2327 -13.2045 -13.2045 -13.0136 -13.0136 -12.8342 -12.8342 -12.7205 -12.7205 -12.4210 -12.4210 -12.3861 -12.3861 -2.8087 -2.8087 -2.6544 -2.6544 -1.7177 -1.7177 -1.5595 -1.5595 -1.4624 -1.4624 -1.2832 -1.2832 -1.1303 -1.1303 -0.4616 -0.4616 -0.3966 -0.3966 -0.1834 -0.1834 -0.0814 -0.0814 0.1835 0.1835 0.3002 0.3002 0.7287 0.7287 0.7985 0.7985 1.1320 1.1320 1.3443 1.3443 1.8736 1.8736 1.9943 1.9943 2.1159 2.1159 2.1472 2.1472 2.3889 2.3889 2.5299 2.5299 2.7209 2.7209 2.7853 2.7853 2.9828 2.9828 3.0659 3.0659 7.4931 7.4931 7.5872 7.5872 7.7414 7.7414 7.9657 7.9657 8.9271 8.9271 9.1373 9.1373 9.4618 9.4618 9.5192 9.5192 9.6729 9.6729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17487 PWs) bands (ev): -57.4069 -57.4069 -57.4069 -57.4069 -33.4387 -33.4387 -33.4385 -33.4385 -31.0362 -31.0362 -31.0358 -31.0358 -31.0252 -31.0252 -31.0248 -31.0248 -13.9898 -13.9898 -13.6797 -13.6797 -13.3286 -13.3286 -13.1863 -13.1863 -13.0354 -13.0354 -12.8736 -12.8736 -12.7356 -12.7356 -12.4240 -12.4240 -12.3941 -12.3941 -2.8138 -2.8138 -2.6785 -2.6785 -1.8724 -1.8724 -1.6141 -1.6141 -1.4202 -1.4202 -1.3565 -1.3565 -1.1019 -1.1019 -0.5477 -0.5477 -0.4017 -0.4017 -0.2828 -0.2828 0.1360 0.1360 0.1971 0.1971 0.3973 0.3973 0.6990 0.6990 0.9618 0.9618 1.3110 1.3110 1.5051 1.5051 1.6154 1.6154 1.9475 1.9475 2.1655 2.1655 2.3181 2.3181 2.4385 2.4385 2.4875 2.4875 2.5269 2.5269 2.8644 2.8644 2.9089 2.9089 3.1001 3.1001 7.5042 7.5042 7.6677 7.6677 7.7136 7.7136 8.0436 8.0436 8.6991 8.6991 8.9813 8.9813 9.2503 9.2503 9.3719 9.3719 9.8352 9.8413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2302 ( 17484 PWs) bands (ev): -57.4069 -57.4069 -57.4069 -57.4069 -33.4387 -33.4387 -33.4385 -33.4385 -31.0362 -31.0362 -31.0358 -31.0358 -31.0252 -31.0252 -31.0248 -31.0248 -13.9356 -13.9356 -13.7622 -13.7622 -13.3233 -13.3233 -13.1867 -13.1867 -13.0102 -13.0102 -12.8743 -12.8743 -12.7359 -12.7359 -12.4197 -12.4197 -12.3977 -12.3977 -2.8269 -2.8269 -2.6620 -2.6620 -1.7786 -1.7786 -1.6184 -1.6184 -1.5210 -1.5210 -1.3587 -1.3587 -1.2730 -1.2730 -0.4682 -0.4682 -0.3529 -0.3529 -0.1852 -0.1852 0.0909 0.0909 0.1948 0.1948 0.3444 0.3444 0.7651 0.7651 0.9448 0.9448 1.3891 1.3891 1.5337 1.5337 1.6517 1.6517 1.9338 1.9338 2.2231 2.2231 2.3082 2.3082 2.3746 2.3746 2.4796 2.4796 2.6002 2.6002 2.7505 2.7505 2.8809 2.8809 3.0410 3.0410 7.5561 7.5561 7.6565 7.6565 7.7258 7.7258 7.9746 7.9746 8.7444 8.7444 9.0530 9.0530 9.2936 9.2936 9.4747 9.4747 9.7150 9.7150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2302 ( 17481 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4387 -33.4387 -33.4382 -33.4382 -31.0366 -31.0366 -31.0352 -31.0352 -31.0249 -31.0249 -31.0245 -31.0245 -14.0827 -14.0827 -13.8930 -13.8930 -13.2756 -13.2756 -13.0960 -13.0960 -13.0055 -13.0055 -12.7806 -12.7806 -12.6950 -12.6950 -12.4157 -12.4157 -12.3771 -12.3771 -2.7888 -2.7888 -2.6256 -2.6256 -1.6068 -1.6068 -1.5058 -1.5058 -1.2334 -1.2334 -1.0504 -1.0504 -1.0445 -1.0445 -0.4873 -0.4873 -0.4612 -0.4612 -0.2494 -0.2494 -0.0642 -0.0642 0.0048 0.0048 0.1123 0.1123 0.5237 0.5237 0.6943 0.6943 1.0182 1.0182 1.1062 1.1062 1.7329 1.7329 1.8877 1.8877 1.9565 1.9565 2.3204 2.3204 2.5107 2.5107 2.5299 2.5299 2.7418 2.7418 3.0073 3.0073 3.0321 3.0321 3.1357 3.1357 7.4366 7.4366 7.5606 7.5606 7.7031 7.7031 7.8692 7.8692 9.1597 9.1597 9.3722 9.3722 9.4108 9.4108 9.5474 9.5474 9.6811 9.6811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2302 ( 17486 PWs) bands (ev): -57.4069 -57.4069 -57.4068 -57.4068 -33.4387 -33.4387 -33.4384 -33.4384 -31.0363 -31.0363 -31.0356 -31.0356 -31.0250 -31.0250 -31.0249 -31.0249 -13.9670 -13.9670 -13.8116 -13.8116 -13.3199 -13.3199 -13.0985 -13.0985 -13.0159 -13.0159 -12.9132 -12.9132 -12.7032 -12.7032 -12.4231 -12.4231 -12.3875 -12.3875 -2.8318 -2.8318 -2.6586 -2.6586 -1.7595 -1.7595 -1.5395 -1.5395 -1.4400 -1.4400 -1.2638 -1.2638 -1.2301 -1.2301 -0.5026 -0.5026 -0.3905 -0.3905 -0.1173 -0.1173 -0.0380 -0.0380 0.0578 0.0578 0.3006 0.3006 0.7060 0.7060 0.8807 0.8807 1.3524 1.3524 1.4037 1.4037 1.8417 1.8417 1.9961 1.9961 2.0465 2.0465 2.2616 2.2616 2.3190 2.3190 2.6040 2.6040 2.7180 2.7180 2.7857 2.7857 2.8226 2.8226 3.0702 3.0702 7.4883 7.4883 7.5879 7.5879 7.7375 7.7375 8.0567 8.0567 8.7774 8.7774 8.9826 8.9826 9.5426 9.5426 9.5516 9.5516 9.7581 9.7581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.6621 ev ! total energy = -583.76048315 Ry Harris-Foulkes estimate = -583.76048315 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -398.36596975 Ry hartree contribution = 232.67063996 Ry xc contribution = -107.58749014 Ry ewald contribution = -310.47766322 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsAlxMoO4x2.save init_run : 3.22s CPU 3.41s WALL ( 1 calls) electrons : 134.17s CPU 139.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.50s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 115.16s CPU 118.41s WALL ( 15 calls) sum_band : 15.54s CPU 16.53s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.12s WALL ( 16 calls) newd : 3.33s CPU 4.35s WALL ( 16 calls) mix_rho : 0.16s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.59s WALL ( 372 calls) cegterg : 108.01s CPU 111.01s WALL ( 181 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.89s WALL ( 180 calls) addusdens : 1.20s CPU 2.12s WALL ( 15 calls) Called by *egterg: h_psi : 72.00s CPU 72.52s WALL ( 812 calls) s_psi : 5.11s CPU 5.06s WALL ( 812 calls) g_psi : 0.21s CPU 0.22s WALL ( 619 calls) cdiaghg : 15.48s CPU 15.68s WALL ( 800 calls) cegterg:over : 6.21s CPU 6.17s WALL ( 619 calls) cegterg:upda : 5.68s CPU 5.68s WALL ( 619 calls) cegterg:last : 2.28s CPU 2.27s WALL ( 193 calls) cdiaghg:chol : 0.91s CPU 0.96s WALL ( 800 calls) cdiaghg:inve : 0.73s CPU 0.73s WALL ( 800 calls) cdiaghg:para : 1.36s CPU 1.29s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 59.17s CPU 59.62s WALL ( 812 calls) h_psi:vnl : 12.34s CPU 12.37s WALL ( 812 calls) add_vuspsi : 6.39s CPU 6.43s WALL ( 812 calls) General routines calbec : 7.92s CPU 7.92s WALL ( 992 calls) fft : 0.32s CPU 0.29s WALL ( 480 calls) ffts : 0.04s CPU 0.06s WALL ( 124 calls) fftw : 65.34s CPU 65.80s WALL ( 257272 calls) interpolate : 0.12s CPU 0.13s WALL ( 124 calls) Parallel routines fft_scatter : 19.40s CPU 19.54s WALL ( 257876 calls) PWSCF : 2m22.62s CPU 2m29.94s WALL This run was terminated on: 19:17:40 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=