Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 3:11 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 27 7 2539 1229 175 Max 44 28 8 2548 1243 182 Sum 3115 1945 517 183105 88941 12745 bravais-lattice index = 14 lattice parameter (alat) = 11.8410 a.u. unit-cell volume = 1859.3184 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 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)= 11.841023 celldm(2)= 1.000000 celldm(3)= 1.293169 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 1.293169 ) 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 0.773294 ) 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 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Mo 14.00 95.94000 Mo( 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 0.2577646), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2577646), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2577646), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2577646), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2577646), 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: 183105 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 88941 G-vectors FFT dimensions: ( 54, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 308, 154) NL pseudopotentials 0.74 Mb ( 154, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2548) G-vector shells 0.01 Mb ( 1200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 308, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.49 Mb ( 316, 2, 154) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.99027, renormalised to 128.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 67.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -1001.77529607 Ry Harris-Foulkes estimate = -1005.70478792 Ry estimated scf accuracy < 4.98515071 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-03, avg # of iterations = 4.9 total cpu time spent up to now is 25.4 secs total energy = -1000.39752965 Ry Harris-Foulkes estimate = -1008.60650838 Ry estimated scf accuracy < 24.81754827 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-03, avg # of iterations = 5.0 total cpu time spent up to now is 36.2 secs total energy = -968.86916646 Ry Harris-Foulkes estimate = -1063.08891052 Ry estimated scf accuracy < 55870.69134256 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-03, avg # of iterations = 7.1 total cpu time spent up to now is 44.2 secs total energy = -1004.46405465 Ry Harris-Foulkes estimate = -1004.64274107 Ry estimated scf accuracy < 0.99724209 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 7.0 total cpu time spent up to now is 52.5 secs total energy = -1004.61861112 Ry Harris-Foulkes estimate = -1004.61794011 Ry estimated scf accuracy < 0.31400484 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 5.4 total cpu time spent up to now is 59.5 secs total energy = -1004.63102536 Ry Harris-Foulkes estimate = -1004.64033155 Ry estimated scf accuracy < 0.22337276 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 4.3 total cpu time spent up to now is 65.9 secs total energy = -1004.64930890 Ry Harris-Foulkes estimate = -1004.65378167 Ry estimated scf accuracy < 0.14177603 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.7 total cpu time spent up to now is 71.1 secs total energy = -1004.65119822 Ry Harris-Foulkes estimate = -1004.65243500 Ry estimated scf accuracy < 0.14175421 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.8 secs total energy = -1004.65164395 Ry Harris-Foulkes estimate = -1004.65244365 Ry estimated scf accuracy < 0.11468859 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 80.5 secs total energy = -1004.65207761 Ry Harris-Foulkes estimate = -1004.65240621 Ry estimated scf accuracy < 0.08885519 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 85.0 secs total energy = -1004.65240113 Ry Harris-Foulkes estimate = -1004.65250033 Ry estimated scf accuracy < 0.06868568 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 1.0 total cpu time spent up to now is 89.7 secs total energy = -1004.65156208 Ry Harris-Foulkes estimate = -1004.65267406 Ry estimated scf accuracy < 0.05908237 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 2.0 total cpu time spent up to now is 94.9 secs total energy = -1004.65191998 Ry Harris-Foulkes estimate = -1004.65314949 Ry estimated scf accuracy < 0.00359903 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 8.2 total cpu time spent up to now is 104.7 secs total energy = -1004.65240129 Ry Harris-Foulkes estimate = -1004.65246955 Ry estimated scf accuracy < 0.00023492 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 4.0 total cpu time spent up to now is 111.8 secs total energy = -1004.65245809 Ry Harris-Foulkes estimate = -1004.65246189 Ry estimated scf accuracy < 0.00000897 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-09, avg # of iterations = 4.4 total cpu time spent up to now is 120.3 secs total energy = -1004.65246239 Ry Harris-Foulkes estimate = -1004.65246253 Ry estimated scf accuracy < 0.00000222 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 3.7 total cpu time spent up to now is 126.5 secs total energy = -1004.65246168 Ry Harris-Foulkes estimate = -1004.65246275 Ry estimated scf accuracy < 0.00000239 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 4.1 total cpu time spent up to now is 133.2 secs total energy = -1004.65246212 Ry Harris-Foulkes estimate = -1004.65246219 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 4.6 total cpu time spent up to now is 141.8 secs total energy = -1004.65246221 Ry Harris-Foulkes estimate = -1004.65246221 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 1.8 total cpu time spent up to now is 146.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11105 PWs) bands (ev): -55.1848 -55.1848 -55.1846 -55.1846 -31.3496 -31.3496 -31.3490 -31.3490 -29.0149 -29.0149 -29.0138 -29.0138 -28.9403 -28.9403 -28.9398 -28.9398 -11.3626 -11.3626 -11.2205 -11.2205 -10.8528 -10.8528 -10.8317 -10.8317 -10.7014 -10.7014 -10.6849 -10.6849 -10.6655 -10.6655 -10.6583 -10.6583 -5.3478 -5.3478 -5.3423 -5.3423 -5.3103 -5.3103 -5.3027 -5.3027 -4.9752 -4.9752 -4.9126 -4.9126 -4.6914 -4.6914 -4.6216 -4.6216 -3.1689 -3.1689 -3.1670 -3.1670 -3.1498 -3.1498 -3.1447 -3.1447 -3.1358 -3.1358 -3.1304 -3.1304 -2.8133 -2.8133 -2.7538 -2.7538 -2.7361 -2.7361 -2.5396 -2.5396 -2.4822 -2.4822 -2.4492 -2.4492 0.3893 0.3893 0.7097 0.7097 0.7702 0.7702 1.2682 1.2682 1.2956 1.2956 1.4414 1.4414 1.4444 1.4444 1.4992 1.4992 1.5030 1.5030 1.5897 1.5897 1.5949 1.5949 1.7096 1.7096 2.3354 2.3354 2.7042 2.7042 3.2386 3.2386 3.5710 3.5710 3.5899 3.5899 3.6895 3.6895 3.7274 3.7274 4.1791 4.1791 4.3899 4.3899 4.4251 4.4251 4.4516 4.4516 4.4687 4.4687 4.5121 4.5121 4.5436 4.5436 5.0055 5.0055 5.3857 5.3857 8.9140 8.9140 9.3311 9.3311 9.4467 9.4467 9.7212 9.7212 9.9660 9.9660 10.3050 10.3050 10.3992 10.3992 10.5986 10.5986 10.6774 10.6774 11.1332 11.1332 11.1942 11.1942 11.5970 11.5970 11.8792 11.8792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2578 ( 11122 PWs) bands (ev): -55.1848 -55.1848 -55.1846 -55.1846 -31.3496 -31.3496 -31.3490 -31.3490 -29.0149 -29.0149 -29.0139 -29.0139 -28.9403 -28.9403 -28.9398 -28.9398 -11.3493 -11.3493 -11.2298 -11.2298 -10.8596 -10.8596 -10.8268 -10.8268 -10.7069 -10.7069 -10.6795 -10.6795 -10.6638 -10.6638 -10.6599 -10.6599 -5.3475 -5.3475 -5.3426 -5.3426 -5.3125 -5.3125 -5.3070 -5.3070 -4.9750 -4.9750 -4.9113 -4.9113 -4.6917 -4.6917 -4.6221 -4.6221 -3.1728 -3.1728 -3.1668 -3.1668 -3.1509 -3.1509 -3.1486 -3.1486 -3.1420 -3.1420 -3.1369 -3.1369 -2.8135 -2.8135 -2.7527 -2.7527 -2.7312 -2.7312 -2.5401 -2.5401 -2.4832 -2.4832 -2.4538 -2.4538 0.0715 0.0715 0.5587 0.5587 1.2220 1.2220 1.2486 1.2486 1.3955 1.3955 1.4011 1.4011 1.4075 1.4075 1.5250 1.5250 1.5310 1.5310 1.6645 1.6645 1.6716 1.6716 1.8273 1.8273 2.2078 2.2078 2.8209 2.8209 3.3158 3.3158 3.4377 3.4377 3.4651 3.4651 3.8555 3.8555 3.9304 3.9304 4.0172 4.0172 4.3550 4.3550 4.3875 4.3875 4.4129 4.4129 4.4391 4.4391 4.5183 4.5183 4.5369 4.5369 4.9595 4.9595 5.2872 5.2872 8.8070 8.8070 9.2741 9.2741 9.4624 9.4624 9.8557 9.8557 9.9425 9.9425 10.0248 10.0248 10.4947 10.4947 10.6673 10.6673 10.6754 10.6754 11.0042 11.0042 11.1585 11.1585 11.5374 11.5374 11.5527 11.5527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11079 PWs) bands (ev): -55.1846 -55.1846 -55.1845 -55.1845 -31.3495 -31.3495 -31.3490 -31.3490 -29.0148 -29.0148 -29.0139 -29.0139 -28.9403 -28.9403 -28.9398 -28.9398 -11.3289 -11.3289 -11.2249 -11.2249 -10.8596 -10.8596 -10.8240 -10.8240 -10.7189 -10.7189 -10.6800 -10.6800 -10.6699 -10.6699 -10.6635 -10.6635 -5.3503 -5.3503 -5.3470 -5.3470 -5.3107 -5.3107 -5.3044 -5.3044 -4.9735 -4.9735 -4.9125 -4.9125 -4.6916 -4.6916 -4.6215 -4.6215 -3.1756 -3.1756 -3.1742 -3.1742 -3.1521 -3.1521 -3.1461 -3.1461 -3.1385 -3.1385 -3.1326 -3.1326 -2.8095 -2.8095 -2.7518 -2.7518 -2.7358 -2.7358 -2.5382 -2.5382 -2.4837 -2.4837 -2.4495 -2.4495 0.3216 0.3216 0.5433 0.5433 0.6174 0.6174 0.8161 0.8161 1.2359 1.2359 1.3470 1.3470 1.3953 1.3953 1.4078 1.4078 1.5101 1.5101 1.6732 1.6732 1.9547 1.9547 2.3868 2.3868 2.4786 2.4786 2.6888 2.6888 3.1039 3.1039 3.5699 3.5699 3.6498 3.6498 3.9335 3.9335 4.0662 4.0662 4.2863 4.2863 4.3250 4.3250 4.3603 4.3603 4.3989 4.3989 4.4377 4.4377 4.4612 4.4612 4.4943 4.4943 5.1619 5.1619 5.2544 5.2544 8.8478 8.8478 9.0422 9.0422 9.3602 9.3602 9.6834 9.6834 9.9310 9.9310 10.1865 10.1865 10.2602 10.2602 10.4180 10.4180 10.6891 10.6891 11.1973 11.1973 11.2924 11.2924 11.4666 11.4666 11.7819 11.7819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2578 ( 11108 PWs) bands (ev): -55.1847 -55.1847 -55.1846 -55.1846 -31.3495 -31.3495 -31.3491 -31.3491 -29.0148 -29.0148 -29.0140 -29.0140 -28.9403 -28.9403 -28.9399 -28.9399 -11.3190 -11.3190 -11.2293 -11.2293 -10.8625 -10.8625 -10.8236 -10.8236 -10.7193 -10.7193 -10.6783 -10.6783 -10.6716 -10.6716 -10.6639 -10.6639 -5.3502 -5.3502 -5.3472 -5.3472 -5.3132 -5.3132 -5.3081 -5.3081 -4.9733 -4.9733 -4.9112 -4.9112 -4.6919 -4.6919 -4.6221 -4.6221 -3.1779 -3.1779 -3.1743 -3.1743 -3.1553 -3.1553 -3.1507 -3.1507 -3.1426 -3.1426 -3.1388 -3.1388 -2.8098 -2.8098 -2.7509 -2.7509 -2.7310 -2.7310 -2.5392 -2.5392 -2.4846 -2.4846 -2.4540 -2.4540 0.0408 0.0408 0.3737 0.3737 0.8098 0.8098 1.0031 1.0031 1.1851 1.1851 1.3285 1.3285 1.4580 1.4580 1.4972 1.4972 1.5546 1.5546 1.6725 1.6725 2.1021 2.1021 2.2974 2.2974 2.5170 2.5170 2.9869 2.9869 3.3927 3.3927 3.4751 3.4751 3.5783 3.5783 3.6775 3.6775 4.1199 4.1199 4.2381 4.2381 4.2760 4.2760 4.3345 4.3345 4.3641 4.3641 4.3828 4.3828 4.4290 4.4290 4.4925 4.4925 4.9547 4.9547 5.3699 5.3699 8.6959 8.6959 8.9134 8.9134 9.3245 9.3245 9.7806 9.7806 9.9408 9.9408 10.1414 10.1414 10.2247 10.2247 10.6360 10.6360 10.7703 10.7703 11.0053 11.0053 11.2350 11.2350 11.3980 11.3980 11.5036 11.5036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11142 PWs) bands (ev): -55.1848 -55.1848 -55.1848 -55.1848 -31.3495 -31.3495 -31.3493 -31.3493 -29.0146 -29.0146 -29.0143 -29.0143 -28.9403 -28.9403 -28.9401 -28.9401 -11.2800 -11.2800 -11.2430 -11.2430 -10.8551 -10.8551 -10.8348 -10.8348 -10.7180 -10.7180 -10.6925 -10.6925 -10.6756 -10.6756 -10.6629 -10.6629 -5.3527 -5.3527 -5.3518 -5.3518 -5.3094 -5.3094 -5.3079 -5.3079 -4.9719 -4.9719 -4.9125 -4.9125 -4.6918 -4.6918 -4.6217 -4.6217 -3.1820 -3.1820 -3.1807 -3.1807 -3.1536 -3.1536 -3.1490 -3.1490 -3.1412 -3.1412 -3.1349 -3.1349 -2.8061 -2.8061 -2.7500 -2.7500 -2.7355 -2.7355 -2.5375 -2.5375 -2.4848 -2.4848 -2.4496 -2.4496 0.1448 0.1448 0.3545 0.3545 0.5995 0.5995 0.8851 0.8851 1.1032 1.1032 1.1838 1.1838 1.2983 1.2983 1.4069 1.4069 1.5120 1.5120 1.7094 1.7094 2.2147 2.2147 2.2424 2.2424 2.7592 2.7592 3.1233 3.1233 3.3982 3.3982 3.6790 3.6790 3.7777 3.7777 3.9039 3.9039 4.1533 4.1533 4.1559 4.1559 4.2572 4.2572 4.2682 4.2682 4.3018 4.3018 4.3438 4.3438 4.4992 4.4992 4.7357 4.7357 4.8126 4.8126 5.4940 5.4940 8.7054 8.7054 9.0328 9.0328 9.3278 9.3278 9.5524 9.5524 9.9814 9.9814 10.0048 10.0048 10.1276 10.1276 10.2417 10.2417 10.4811 10.4811 11.0997 11.0997 11.3458 11.3458 11.5507 11.5507 11.6291 11.6291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2578 ( 11100 PWs) bands (ev): -55.1847 -55.1847 -55.1846 -55.1846 -31.3494 -31.3494 -31.3492 -31.3492 -29.0146 -29.0146 -29.0142 -29.0142 -28.9402 -28.9402 -28.9401 -28.9401 -11.2779 -11.2779 -11.2384 -11.2384 -10.8513 -10.8513 -10.8413 -10.8413 -10.7126 -10.7126 -10.6999 -10.6999 -10.6729 -10.6729 -10.6655 -10.6655 -5.3526 -5.3526 -5.3519 -5.3519 -5.3123 -5.3123 -5.3110 -5.3110 -4.9717 -4.9717 -4.9112 -4.9112 -4.6922 -4.6922 -4.6221 -4.6221 -3.1822 -3.1822 -3.1814 -3.1814 -3.1588 -3.1588 -3.1525 -3.1525 -3.1460 -3.1460 -3.1400 -3.1400 -2.8062 -2.8062 -2.7492 -2.7492 -2.7306 -2.7306 -2.5390 -2.5390 -2.4856 -2.4856 -2.4541 -2.4541 0.0542 0.0542 0.1385 0.1385 0.5353 0.5353 0.9501 0.9501 1.2192 1.2192 1.3230 1.3230 1.3625 1.3625 1.4551 1.4551 1.5495 1.5495 1.6625 1.6625 2.1039 2.1039 2.7137 2.7137 2.9054 2.9054 3.1389 3.1389 3.5554 3.5554 3.6200 3.6200 3.7636 3.7636 3.8401 3.8401 4.0635 4.0635 4.1200 4.1200 4.1389 4.1389 4.2180 4.2180 4.3055 4.3055 4.3098 4.3098 4.4083 4.4083 4.4788 4.4788 4.9206 4.9206 5.4495 5.4495 8.5862 8.5862 8.9618 8.9618 9.1289 9.1289 9.7299 9.7299 10.0011 10.0011 10.0791 10.0791 10.1704 10.1704 10.2969 10.2969 10.5871 10.5871 10.8935 10.8935 11.1539 11.1539 11.3886 11.3886 11.6316 11.6316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11091 PWs) bands (ev): -55.1847 -55.1847 -55.1846 -55.1846 -31.3494 -31.3494 -31.3492 -31.3492 -29.0146 -29.0146 -29.0142 -29.0142 -28.9402 -28.9402 -28.9400 -28.9400 -11.2835 -11.2835 -11.2393 -11.2393 -10.8617 -10.8617 -10.8253 -10.8253 -10.7229 -10.7229 -10.6932 -10.6932 -10.6758 -10.6758 -10.6601 -10.6601 -5.3541 -5.3541 -5.3502 -5.3502 -5.3101 -5.3101 -5.3072 -5.3072 -4.9719 -4.9719 -4.9124 -4.9124 -4.6917 -4.6917 -4.6217 -4.6217 -3.1855 -3.1855 -3.1759 -3.1759 -3.1548 -3.1548 -3.1491 -3.1491 -3.1431 -3.1431 -3.1327 -3.1327 -2.8059 -2.8059 -2.7501 -2.7501 -2.7355 -2.7355 -2.5374 -2.5374 -2.4849 -2.4849 -2.4498 -2.4498 0.2057 0.2057 0.3899 0.3899 0.4714 0.4714 0.7992 0.7992 1.1901 1.1901 1.2391 1.2391 1.2938 1.2938 1.4413 1.4413 1.5107 1.5107 1.5356 1.5356 2.3545 2.3545 2.5262 2.5262 2.5504 2.5504 3.0550 3.0550 3.3723 3.3723 3.6098 3.6098 3.7810 3.7810 4.0032 4.0032 4.0625 4.0625 4.2014 4.2014 4.2420 4.2420 4.2548 4.2548 4.3344 4.3344 4.3948 4.3948 4.4513 4.4513 4.6755 4.6755 4.9101 4.9101 5.4333 5.4333 8.6549 8.6549 9.0121 9.0121 9.5177 9.5177 9.5397 9.5397 9.9327 9.9327 10.0333 10.0333 10.1614 10.1614 10.2632 10.2632 10.5864 10.5864 10.8719 10.8719 11.3094 11.3094 11.5600 11.5600 11.8197 11.8197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2578 ( 11104 PWs) bands (ev): -55.1847 -55.1847 -55.1846 -55.1846 -31.3494 -31.3494 -31.3492 -31.3492 -29.0146 -29.0146 -29.0142 -29.0142 -28.9402 -28.9402 -28.9400 -28.9400 -11.2788 -11.2788 -11.2375 -11.2375 -10.8619 -10.8619 -10.8269 -10.8269 -10.7211 -10.7211 -10.6959 -10.6959 -10.6771 -10.6771 -10.6605 -10.6605 -5.3542 -5.3542 -5.3501 -5.3501 -5.3130 -5.3130 -5.3104 -5.3104 -4.9717 -4.9717 -4.9112 -4.9112 -4.6921 -4.6921 -4.6221 -4.6221 -3.1858 -3.1858 -3.1765 -3.1765 -3.1583 -3.1583 -3.1540 -3.1540 -3.1484 -3.1484 -3.1379 -3.1379 -2.8062 -2.8062 -2.7494 -2.7494 -2.7307 -2.7307 -2.5388 -2.5388 -2.4855 -2.4855 -2.4541 -2.4541 0.0745 0.0745 0.2242 0.2242 0.4435 0.4435 0.7367 0.7367 1.2883 1.2883 1.3718 1.3718 1.4447 1.4447 1.4931 1.4931 1.5265 1.5265 1.5814 1.5814 2.3965 2.3965 2.5912 2.5912 2.9284 2.9284 3.1426 3.1426 3.3769 3.3769 3.5815 3.5815 3.6957 3.6957 3.8493 3.8493 4.0000 4.0000 4.1562 4.1562 4.2123 4.2123 4.2475 4.2475 4.3326 4.3326 4.3850 4.3850 4.4250 4.4250 4.5211 4.5211 4.8640 4.8640 5.3630 5.3630 8.5588 8.5588 8.9320 8.9320 9.4214 9.4214 9.7335 9.7335 9.9816 9.9816 10.0998 10.0998 10.2177 10.2177 10.3088 10.3088 10.5156 10.5156 10.7391 10.7391 11.1491 11.1491 11.4699 11.4699 11.5622 11.5622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2578 ( 11108 PWs) bands (ev): -55.1847 -55.1847 -55.1846 -55.1846 -31.3495 -31.3495 -31.3491 -31.3491 -29.0148 -29.0148 -29.0140 -29.0140 -28.9403 -28.9403 -28.9399 -28.9399 -11.3201 -11.3201 -11.2279 -11.2279 -10.8620 -10.8620 -10.8250 -10.8250 -10.7184 -10.7184 -10.6795 -10.6795 -10.6704 -10.6704 -10.6644 -10.6644 -5.3502 -5.3502 -5.3471 -5.3471 -5.3132 -5.3132 -5.3081 -5.3081 -4.9733 -4.9733 -4.9112 -4.9112 -4.6920 -4.6920 -4.6221 -4.6221 -3.1778 -3.1778 -3.1746 -3.1746 -3.1550 -3.1550 -3.1508 -3.1508 -3.1428 -3.1428 -3.1386 -3.1386 -2.8098 -2.8098 -2.7509 -2.7509 -2.7309 -2.7309 -2.5393 -2.5393 -2.4848 -2.4848 -2.4541 -2.4541 0.0202 0.0202 0.3964 0.3964 0.7657 0.7657 1.1659 1.1659 1.2223 1.2223 1.3461 1.3461 1.4330 1.4330 1.4764 1.4764 1.5549 1.5549 1.5910 1.5910 1.8079 1.8079 2.4594 2.4594 2.6217 2.6217 3.0774 3.0774 3.1817 3.1817 3.5717 3.5717 3.6621 3.6621 3.7263 3.7263 3.9252 3.9252 4.1810 4.1810 4.2896 4.2896 4.3692 4.3692 4.4035 4.4035 4.4549 4.4549 4.4620 4.4620 4.4815 4.4815 4.8996 4.8996 5.3549 5.3549 8.7302 8.7302 8.9341 8.9341 9.3813 9.3813 9.7656 9.7656 9.9639 9.9639 10.0820 10.0820 10.2353 10.2353 10.4792 10.4792 10.6800 10.6800 10.9260 10.9260 11.2786 11.2786 11.3692 11.3692 11.6227 11.6227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7116 ev ! total energy = -1004.65246221 Ry Harris-Foulkes estimate = -1004.65246221 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -422.71728032 Ry hartree contribution = 283.20871857 Ry xc contribution = -227.16775436 Ry ewald contribution = -637.97614610 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Tl2MoO4.save init_run : 2.43s CPU 2.55s WALL ( 1 calls) electrons : 136.58s CPU 139.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.00s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 117.20s CPU 118.27s WALL ( 20 calls) sum_band : 16.54s CPU 16.74s WALL ( 20 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.19s CPU 0.19s WALL ( 21 calls) newd : 2.43s CPU 2.47s WALL ( 21 calls) mix_rho : 0.17s CPU 0.16s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 369 calls) cegterg : 114.88s CPU 115.91s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.58s WALL ( 180 calls) addusdens : 1.56s CPU 1.56s WALL ( 20 calls) Called by *egterg: h_psi : 58.99s CPU 59.84s WALL ( 866 calls) s_psi : 5.95s CPU 5.90s WALL ( 866 calls) g_psi : 0.10s CPU 0.08s WALL ( 677 calls) cdiaghg : 39.08s CPU 39.25s WALL ( 857 calls) cegterg:over : 5.03s CPU 5.05s WALL ( 677 calls) cegterg:upda : 3.09s CPU 3.07s WALL ( 677 calls) cegterg:last : 1.31s CPU 1.33s WALL ( 180 calls) cdiaghg:chol : 1.53s CPU 1.60s WALL ( 857 calls) cdiaghg:inve : 1.34s CPU 1.29s WALL ( 857 calls) cdiaghg:para : 2.70s CPU 2.85s WALL ( 1714 calls) Called by h_psi: h_psi:vloc : 49.04s CPU 49.83s WALL ( 866 calls) h_psi:vnl : 9.83s CPU 9.85s WALL ( 866 calls) add_vuspsi : 4.90s CPU 4.90s WALL ( 866 calls) General routines calbec : 6.94s CPU 6.97s WALL ( 1046 calls) fft : 0.55s CPU 0.55s WALL ( 635 calls) ffts : 0.06s CPU 0.06s WALL ( 164 calls) fftw : 56.77s CPU 57.68s WALL ( 323808 calls) interpolate : 0.20s CPU 0.20s WALL ( 164 calls) Parallel routines fft_scatter : 39.97s CPU 40.78s WALL ( 324607 calls) PWSCF : 2m25.29s CPU 2m33.18s WALL This run was terminated on: 7: 5:44 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=