Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:40:12 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 30 8 1877 1412 200 Max 36 31 9 1890 1432 207 Sum 2587 2161 583 135817 102311 14563 bravais-lattice index = 14 lattice parameter (alat) = 10.8149 a.u. unit-cell volume = 1381.2464 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 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)= 10.814902 celldm(2)= 1.000000 celldm(3)= 1.260877 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 1.260877 ) 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 0.793099 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 1.00) O 6.00 15.99940 O( 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= 9 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 0.2643662), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2643662), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2643662), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2643662), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2643662), 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 = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 135817 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 102311 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 360, 116) NL pseudopotentials 0.74 Mb ( 180, 268) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.01 Mb ( 903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 360, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.95 Mb ( 268, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.98769, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 16.2 secs total energy = -681.80184091 Ry Harris-Foulkes estimate = -683.88412369 Ry estimated scf accuracy < 2.71154049 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 4.2 negative rho (up, down): 2.500E-02 0.000E+00 total cpu time spent up to now is 27.2 secs total energy = -680.69400493 Ry Harris-Foulkes estimate = -684.48221910 Ry estimated scf accuracy < 16.24125875 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 5.0 negative rho (up, down): 3.263E-05 0.000E+00 total cpu time spent up to now is 41.3 secs total energy = -642.63207108 Ry Harris-Foulkes estimate = -814.06617377 Ry estimated scf accuracy < 59008.45659761 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 6.2 total cpu time spent up to now is 49.9 secs total energy = -683.09284582 Ry Harris-Foulkes estimate = -683.02821241 Ry estimated scf accuracy < 0.69810380 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-04, avg # of iterations = 3.1 total cpu time spent up to now is 56.3 secs total energy = -683.14526536 Ry Harris-Foulkes estimate = -683.12789475 Ry estimated scf accuracy < 0.39976438 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 1.2 total cpu time spent up to now is 62.8 secs total energy = -683.15380286 Ry Harris-Foulkes estimate = -683.15227701 Ry estimated scf accuracy < 0.49826352 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.6 secs total energy = -683.15793663 Ry Harris-Foulkes estimate = -683.15847947 Ry estimated scf accuracy < 0.28008113 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.0 total cpu time spent up to now is 75.1 secs total energy = -683.15855084 Ry Harris-Foulkes estimate = -683.15990610 Ry estimated scf accuracy < 0.22133672 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 3.6 total cpu time spent up to now is 81.6 secs total energy = -683.15986061 Ry Harris-Foulkes estimate = -683.16000493 Ry estimated scf accuracy < 0.12936718 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 3.6 total cpu time spent up to now is 88.5 secs total energy = -683.15978947 Ry Harris-Foulkes estimate = -683.16040015 Ry estimated scf accuracy < 0.11115661 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 95.2 secs total energy = -683.16009749 Ry Harris-Foulkes estimate = -683.16014238 Ry estimated scf accuracy < 0.06227364 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-05, avg # of iterations = 3.6 total cpu time spent up to now is 101.7 secs total energy = -683.15932800 Ry Harris-Foulkes estimate = -683.16030239 Ry estimated scf accuracy < 0.05521226 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-05, avg # of iterations = 1.3 total cpu time spent up to now is 107.2 secs total energy = -683.15980601 Ry Harris-Foulkes estimate = -683.15982212 Ry estimated scf accuracy < 0.00072505 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-07, avg # of iterations = 10.4 total cpu time spent up to now is 118.5 secs total energy = -683.15989017 Ry Harris-Foulkes estimate = -683.15989910 Ry estimated scf accuracy < 0.00012734 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 124.6 secs total energy = -683.15989648 Ry Harris-Foulkes estimate = -683.15989777 Ry estimated scf accuracy < 0.00000776 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 133.9 secs total energy = -683.15989557 Ry Harris-Foulkes estimate = -683.15989956 Ry estimated scf accuracy < 0.00000612 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 3.7 total cpu time spent up to now is 144.7 secs total energy = -683.15989684 Ry Harris-Foulkes estimate = -683.15989878 Ry estimated scf accuracy < 0.00000437 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 3.4 total cpu time spent up to now is 155.0 secs total energy = -683.15989766 Ry Harris-Foulkes estimate = -683.15989771 Ry estimated scf accuracy < 0.00000066 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 3.7 total cpu time spent up to now is 163.7 secs total energy = -683.15989767 Ry Harris-Foulkes estimate = -683.15989770 Ry estimated scf accuracy < 0.00000029 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 2.6 total cpu time spent up to now is 171.7 secs total energy = -683.15989769 Ry Harris-Foulkes estimate = -683.15989769 Ry estimated scf accuracy < 0.00000012 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 1.9 total cpu time spent up to now is 177.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12749 PWs) bands (ev): -44.6810 -44.6810 -16.7761 -16.7761 -16.6938 -16.6938 -16.6764 -16.6764 -16.5677 -16.5677 -16.4816 -16.4816 -13.0250 -13.0250 -13.0228 -13.0228 -13.0154 -13.0154 -13.0132 -13.0132 -4.8963 -4.8963 -4.8760 -4.8760 -4.8689 -4.8689 -4.8355 -4.8355 -4.8351 -4.8351 -4.8153 -4.8153 -4.0399 -4.0399 -3.6575 -3.6575 -2.7771 -2.7771 -2.7503 -2.7503 -2.7356 -2.7356 -2.6801 -2.6801 -2.6690 -2.6690 -2.6439 -2.6439 -2.6430 -2.6430 -2.6423 -2.6423 -2.5766 -2.5766 -1.1917 -1.1917 -0.4361 -0.4361 -0.3058 -0.3058 -0.3001 -0.3001 -0.1716 -0.1716 -0.1406 -0.1406 1.6048 1.6048 2.0573 2.0573 2.1389 2.1389 2.5612 2.5612 2.6020 2.6020 3.4957 3.4957 3.7002 3.7002 3.7895 3.7895 3.8548 3.8548 4.1558 4.1558 4.1705 4.1705 4.9140 4.9140 5.0063 5.0063 5.7581 5.7581 6.1640 6.1640 9.5361 9.5361 9.9829 9.9829 10.6974 10.6974 10.6992 10.6992 11.1655 11.1655 11.2389 11.2389 11.3681 11.3681 11.6304 11.6304 11.7062 11.7062 12.5400 12.5400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2644 ( 12786 PWs) bands (ev): -44.6811 -44.6811 -16.7788 -16.7788 -16.6872 -16.6872 -16.6785 -16.6785 -16.5678 -16.5678 -16.4834 -16.4834 -13.0255 -13.0255 -13.0224 -13.0224 -13.0162 -13.0162 -13.0125 -13.0125 -4.8857 -4.8857 -4.8779 -4.8779 -4.8725 -4.8725 -4.8574 -4.8574 -4.8170 -4.8170 -4.8162 -4.8162 -4.0354 -4.0354 -3.6852 -3.6852 -2.7890 -2.7890 -2.7700 -2.7700 -2.7347 -2.7347 -2.7189 -2.7189 -2.7030 -2.7030 -2.6607 -2.6607 -2.6463 -2.6463 -2.5880 -2.5880 -2.5164 -2.5164 -1.1032 -1.1032 -0.5616 -0.5616 -0.3051 -0.3051 -0.3023 -0.3023 -0.1747 -0.1747 -0.1480 -0.1480 1.9764 1.9764 1.9936 1.9936 2.0612 2.0612 2.6464 2.6464 2.6815 2.6815 3.3537 3.3537 3.8589 3.8589 3.8863 3.8863 3.9330 3.9330 4.0665 4.0665 4.0925 4.0925 4.9205 4.9205 4.9995 4.9995 5.4211 5.4211 5.7115 5.7115 9.8390 9.8390 10.0964 10.0964 10.7731 10.7731 10.8764 10.8764 11.0873 11.0873 11.2574 11.2574 11.4256 11.4256 11.4862 11.4862 11.8530 11.8530 12.5854 12.5854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12776 PWs) bands (ev): -44.6811 -44.6811 -16.7754 -16.7754 -16.7065 -16.7065 -16.6516 -16.6516 -16.5478 -16.5478 -16.5005 -16.5005 -13.0513 -13.0513 -13.0313 -13.0313 -13.0190 -13.0190 -13.0172 -13.0172 -4.8876 -4.8876 -4.8833 -4.8833 -4.8603 -4.8603 -4.8493 -4.8493 -4.8342 -4.8342 -4.8069 -4.8069 -3.8862 -3.8862 -3.5947 -3.5947 -2.7938 -2.7938 -2.7769 -2.7769 -2.7499 -2.7499 -2.7245 -2.7245 -2.6818 -2.6818 -2.6615 -2.6615 -2.6382 -2.6382 -2.5972 -2.5972 -2.5625 -2.5625 -0.9599 -0.9599 -0.4216 -0.4216 -0.3451 -0.3451 -0.2307 -0.2307 -0.2086 -0.2086 -0.1104 -0.1104 1.2422 1.2422 1.6481 1.6481 2.0973 2.0973 2.2279 2.2279 2.6420 2.6420 3.3448 3.3448 3.5947 3.5947 3.7785 3.7785 4.0630 4.0630 4.2538 4.2538 4.8177 4.8177 4.8464 4.8464 4.8678 4.8678 5.8185 5.8185 6.2098 6.2098 9.4451 9.4451 9.7074 9.7074 10.3690 10.3690 10.7825 10.7825 10.9759 10.9759 11.4096 11.4096 11.8198 11.8198 12.1353 12.1353 12.3467 12.3467 12.6718 12.6718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2644 ( 12788 PWs) bands (ev): -44.6811 -44.6811 -16.7749 -16.7749 -16.7067 -16.7067 -16.6519 -16.6519 -16.5473 -16.5473 -16.5009 -16.5009 -13.0490 -13.0490 -13.0333 -13.0333 -13.0193 -13.0193 -13.0173 -13.0173 -4.8905 -4.8905 -4.8812 -4.8812 -4.8637 -4.8637 -4.8529 -4.8529 -4.8296 -4.8296 -4.8073 -4.8073 -3.8776 -3.8776 -3.6189 -3.6189 -2.8096 -2.8096 -2.7741 -2.7741 -2.7496 -2.7496 -2.7333 -2.7333 -2.6796 -2.6796 -2.6637 -2.6637 -2.6413 -2.6413 -2.6094 -2.6094 -2.5327 -2.5327 -0.9278 -0.9278 -0.5440 -0.5440 -0.3032 -0.3032 -0.2259 -0.2259 -0.2100 -0.2100 -0.1176 -0.1176 1.5083 1.5083 1.5913 1.5913 2.0436 2.0436 2.3702 2.3702 2.6967 2.6967 3.3803 3.3803 3.5688 3.5688 3.8078 3.8078 4.0291 4.0291 4.2177 4.2177 4.8218 4.8218 4.8718 4.8718 4.9012 4.9012 5.4831 5.4831 5.8569 5.8569 9.6065 9.6065 9.9019 9.9019 10.3204 10.3204 10.5783 10.5783 11.1675 11.1675 11.2564 11.2564 11.7759 11.7759 12.0667 12.0667 12.6326 12.6326 12.7854 12.7854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -44.6811 -44.6811 -16.7842 -16.7842 -16.6718 -16.6718 -16.6573 -16.6573 -16.5541 -16.5541 -16.5004 -16.5004 -13.0833 -13.0833 -13.0394 -13.0394 -13.0206 -13.0206 -13.0174 -13.0174 -4.8899 -4.8899 -4.8880 -4.8880 -4.8615 -4.8615 -4.8503 -4.8503 -4.8294 -4.8294 -4.8026 -4.8026 -3.6591 -3.6591 -3.5757 -3.5757 -2.8131 -2.8131 -2.7946 -2.7946 -2.7781 -2.7781 -2.7274 -2.7274 -2.6884 -2.6884 -2.6650 -2.6650 -2.6467 -2.6467 -2.6224 -2.6224 -2.5375 -2.5375 -0.5643 -0.5643 -0.5491 -0.5491 -0.3074 -0.3074 -0.2978 -0.2978 -0.1229 -0.1229 -0.0936 -0.0936 1.1024 1.1024 1.2036 1.2036 1.6387 1.6387 2.1045 2.1045 2.7168 2.7168 3.2423 3.2423 3.7051 3.7051 3.9260 3.9260 3.9261 3.9261 4.3062 4.3062 4.7417 4.7417 4.7591 4.7591 5.2830 5.2830 6.0269 6.0269 6.2228 6.2228 9.5290 9.5290 9.6619 9.6619 9.9757 9.9757 10.5516 10.5516 10.9897 10.9897 11.3794 11.3794 12.3008 12.3008 12.5282 12.5282 12.8094 12.8095 13.0627 13.0628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2644 ( 12804 PWs) bands (ev): -44.6811 -44.6811 -16.7838 -16.7838 -16.6713 -16.6713 -16.6584 -16.6584 -16.5541 -16.5541 -16.5000 -16.5000 -13.0763 -13.0763 -13.0462 -13.0462 -13.0206 -13.0206 -13.0178 -13.0178 -4.8916 -4.8916 -4.8845 -4.8845 -4.8627 -4.8627 -4.8496 -4.8496 -4.8367 -4.8367 -4.8025 -4.8025 -3.6714 -3.6714 -3.5744 -3.5744 -2.8149 -2.8149 -2.7882 -2.7882 -2.7566 -2.7566 -2.7370 -2.7370 -2.6917 -2.6917 -2.6633 -2.6633 -2.6379 -2.6379 -2.6268 -2.6268 -2.5631 -2.5631 -0.6540 -0.6540 -0.4796 -0.4796 -0.3771 -0.3771 -0.2957 -0.2957 -0.1329 -0.1329 -0.0873 -0.0873 1.2517 1.2517 1.3577 1.3577 1.6925 1.6925 2.1204 2.1204 2.7030 2.7030 3.2329 3.2329 3.5469 3.5469 3.8888 3.8888 4.0848 4.0848 4.3336 4.3336 4.7504 4.7504 4.7566 4.7566 5.2667 5.2667 5.7392 5.7392 6.0027 6.0027 9.3420 9.3420 9.7259 9.7259 10.0544 10.0544 10.4381 10.4381 11.1526 11.1526 11.8124 11.8124 12.3192 12.3192 12.5726 12.5726 12.6539 12.6539 12.9207 12.9207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12806 PWs) bands (ev): -44.6811 -44.6811 -16.7768 -16.7768 -16.7007 -16.7007 -16.6396 -16.6396 -16.5365 -16.5365 -16.5141 -16.5141 -13.0816 -13.0816 -13.0362 -13.0362 -13.0248 -13.0248 -13.0182 -13.0182 -4.8926 -4.8926 -4.8814 -4.8814 -4.8716 -4.8716 -4.8467 -4.8467 -4.8295 -4.8295 -4.8003 -4.8003 -3.6796 -3.6796 -3.5519 -3.5519 -2.8195 -2.8195 -2.7892 -2.7892 -2.7771 -2.7771 -2.7165 -2.7165 -2.6960 -2.6960 -2.6771 -2.6771 -2.6322 -2.6322 -2.6039 -2.6039 -2.5610 -2.5610 -0.6430 -0.6430 -0.4089 -0.4089 -0.3769 -0.3769 -0.2742 -0.2742 -0.1431 -0.1431 -0.1199 -0.1199 1.0685 1.0685 1.2831 1.2831 1.5533 1.5533 2.2663 2.2663 2.7118 2.7118 3.3056 3.3056 3.6234 3.6234 3.6561 3.6561 4.0441 4.0441 4.4206 4.4206 4.6828 4.6828 4.6987 4.6987 5.3421 5.3421 6.0371 6.0371 6.2344 6.2344 9.5317 9.5317 9.6903 9.6903 10.0821 10.0821 10.4529 10.4529 10.8624 10.8624 11.6820 11.6820 11.9107 11.9107 12.7106 12.7106 12.8209 12.8209 12.9530 12.9530 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2644 ( 12817 PWs) bands (ev): -44.6811 -44.6811 -16.7765 -16.7765 -16.7009 -16.7009 -16.6399 -16.6399 -16.5366 -16.5366 -16.5139 -16.5139 -13.0745 -13.0745 -13.0428 -13.0428 -13.0254 -13.0254 -13.0181 -13.0181 -4.8936 -4.8936 -4.8801 -4.8801 -4.8683 -4.8683 -4.8461 -4.8461 -4.8370 -4.8370 -4.8028 -4.8028 -3.6821 -3.6821 -3.5627 -3.5627 -2.8143 -2.8143 -2.7936 -2.7936 -2.7682 -2.7682 -2.7264 -2.7264 -2.6958 -2.6958 -2.6675 -2.6675 -2.6392 -2.6392 -2.6002 -2.6002 -2.5690 -2.5690 -0.6415 -0.6415 -0.5312 -0.5312 -0.3356 -0.3356 -0.2894 -0.2894 -0.1411 -0.1411 -0.1064 -0.1064 1.2615 1.2615 1.3436 1.3436 1.6619 1.6619 2.1587 2.1587 2.7373 2.7373 3.3135 3.3135 3.6789 3.6789 3.7598 3.7598 3.9499 3.9499 4.3592 4.3592 4.7062 4.7062 4.7164 4.7164 5.3200 5.3200 5.7795 5.7795 5.9620 5.9620 9.4383 9.4383 9.7945 9.7945 9.9674 9.9674 10.4925 10.4925 11.2748 11.2748 11.7203 11.7203 12.0205 12.0205 12.5759 12.5759 12.6543 12.6543 12.8732 12.8732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2644 ( 12788 PWs) bands (ev): -44.6811 -44.6811 -16.7757 -16.7757 -16.7059 -16.7059 -16.6514 -16.6514 -16.5472 -16.5472 -16.5014 -16.5014 -13.0485 -13.0485 -13.0338 -13.0338 -13.0202 -13.0202 -13.0163 -13.0163 -4.8898 -4.8898 -4.8832 -4.8832 -4.8611 -4.8611 -4.8579 -4.8579 -4.8284 -4.8284 -4.8051 -4.8051 -3.8793 -3.8793 -3.6151 -3.6151 -2.8005 -2.8005 -2.7787 -2.7787 -2.7486 -2.7486 -2.7179 -2.7179 -2.6861 -2.6861 -2.6649 -2.6649 -2.6432 -2.6432 -2.6043 -2.6043 -2.5533 -2.5533 -0.9232 -0.9232 -0.5642 -0.5642 -0.2690 -0.2690 -0.2435 -0.2435 -0.2311 -0.2311 -0.0976 -0.0976 1.4845 1.4845 1.5955 1.5955 2.0765 2.0765 2.4667 2.4667 2.6626 2.6626 3.2543 3.2543 3.6747 3.6747 3.7165 3.7165 4.0612 4.0612 4.1493 4.1493 4.8211 4.8211 4.8701 4.8701 4.9653 4.9653 5.4928 5.4928 5.8749 5.8749 9.4481 9.4481 9.9147 9.9147 10.3997 10.3997 10.5938 10.5938 11.3014 11.3014 11.4808 11.4808 11.8587 11.8587 11.9989 11.9989 12.1945 12.1945 12.7156 12.7156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6714 ev ! total energy = -683.15989769 Ry Harris-Foulkes estimate = -683.15989769 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -292.09772446 Ry hartree contribution = 206.88506504 Ry xc contribution = -167.19399025 Ry ewald contribution = -430.75324802 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file NaTl3xSO3x2.save init_run : 3.24s CPU 3.35s WALL ( 1 calls) electrons : 170.27s CPU 171.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.73s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 145.08s CPU 146.15s WALL ( 21 calls) sum_band : 22.42s CPU 22.65s WALL ( 21 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 22 calls) v_h : 0.02s CPU 0.03s WALL ( 22 calls) v_xc : 0.24s CPU 0.23s WALL ( 22 calls) newd : 2.14s CPU 2.16s WALL ( 22 calls) mix_rho : 0.22s CPU 0.22s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.19s WALL ( 387 calls) cegterg : 142.79s CPU 143.82s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.33s WALL ( 189 calls) addusdens : 1.30s CPU 1.30s WALL ( 21 calls) Called by *egterg: h_psi : 88.44s CPU 89.40s WALL ( 855 calls) s_psi : 3.18s CPU 3.06s WALL ( 855 calls) g_psi : 0.08s CPU 0.07s WALL ( 657 calls) cdiaghg : 42.12s CPU 42.35s WALL ( 846 calls) cegterg:over : 4.74s CPU 4.70s WALL ( 657 calls) cegterg:upda : 2.76s CPU 2.63s WALL ( 657 calls) cegterg:last : 1.10s CPU 1.12s WALL ( 189 calls) cdiaghg:chol : 1.29s CPU 1.33s WALL ( 846 calls) cdiaghg:inve : 1.04s CPU 1.08s WALL ( 846 calls) cdiaghg:para : 3.60s CPU 3.73s WALL ( 1692 calls) Called by h_psi: h_psi:vloc : 80.72s CPU 81.70s WALL ( 855 calls) h_psi:vnl : 7.60s CPU 7.56s WALL ( 855 calls) add_vuspsi : 3.48s CPU 3.46s WALL ( 855 calls) General routines calbec : 5.87s CPU 5.84s WALL ( 1044 calls) fft : 0.79s CPU 0.82s WALL ( 666 calls) ffts : 0.12s CPU 0.12s WALL ( 172 calls) fftw : 95.94s CPU 97.09s WALL ( 255936 calls) interpolate : 0.32s CPU 0.33s WALL ( 172 calls) Parallel routines fft_scatter : 81.10s CPU 82.15s WALL ( 256774 calls) PWSCF : 3m 0.25s CPU 3m 2.94s WALL This run was terminated on: 7:43:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=