Program PWSCF v.5.1.1 starts on 21Jun2015 at 7:25:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 19 5 1824 1515 224 Max 23 20 7 1843 1544 244 Sum 1069 955 271 88095 73657 11131 bravais-lattice index = 14 lattice parameter (alat) = 8.6115 a.u. unit-cell volume = 1693.9804 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.611481 celldm(2)= 1.000000 celldm(3)= 3.062980 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 3.062980 ) 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 0.326479 ) PseudoPot. # 1 for Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 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. # 2 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1088265), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1088265), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1088265), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1088265), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1088265), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1088265), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1088265), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1088265), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1088265), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1088265), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1088265), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1088265), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 88095 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 73657 G-vectors FFT dimensions: ( 40, 40, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 392, 68) NL pseudopotentials 0.61 Mb ( 196, 204) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1826) G-vector shells 0.01 Mb ( 924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 392, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 55.99762, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 58.2 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 1.9 total cpu time spent up to now is 82.8 secs total energy = -403.80030995 Ry Harris-Foulkes estimate = -403.89896811 Ry estimated scf accuracy < 0.23161530 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 94.2 secs total energy = -403.83648904 Ry Harris-Foulkes estimate = -403.84084637 Ry estimated scf accuracy < 0.02074692 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 2.3 total cpu time spent up to now is 104.8 secs total energy = -403.83624320 Ry Harris-Foulkes estimate = -403.83760084 Ry estimated scf accuracy < 0.00675475 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 2.6 total cpu time spent up to now is 116.6 secs total energy = -403.83696248 Ry Harris-Foulkes estimate = -403.83714236 Ry estimated scf accuracy < 0.00081130 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.5 total cpu time spent up to now is 130.3 secs total energy = -403.83703026 Ry Harris-Foulkes estimate = -403.83739292 Ry estimated scf accuracy < 0.00079328 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.0 total cpu time spent up to now is 141.2 secs total energy = -403.83714578 Ry Harris-Foulkes estimate = -403.83715044 Ry estimated scf accuracy < 0.00001767 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 155.6 secs total energy = -403.83715166 Ry Harris-Foulkes estimate = -403.83715286 Ry estimated scf accuracy < 0.00000531 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 1.4 total cpu time spent up to now is 165.0 secs total energy = -403.83715170 Ry Harris-Foulkes estimate = -403.83715204 Ry estimated scf accuracy < 0.00000115 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.1 total cpu time spent up to now is 177.8 secs total energy = -403.83715185 Ry Harris-Foulkes estimate = -403.83715185 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 2.2 total cpu time spent up to now is 192.0 secs total energy = -403.83715190 Ry Harris-Foulkes estimate = -403.83715190 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.69E-11, avg # of iterations = 1.1 total cpu time spent up to now is 203.3 secs total energy = -403.83715190 Ry Harris-Foulkes estimate = -403.83715190 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 217.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9261 PWs) bands (ev): -13.5525 -13.5525 -13.5525 -13.5525 -13.5482 -13.5482 -13.5482 -13.5482 -11.0023 -11.0023 -11.0023 -11.0023 -10.9890 -10.9890 -10.9890 -10.9890 -10.9814 -10.9814 -10.9814 -10.9814 -8.3313 -8.3313 -8.1544 -8.1544 -7.8362 -7.8362 -7.5987 -7.5987 -2.9318 -2.9318 -2.7394 -2.7394 1.5772 1.5772 2.1118 2.1118 2.2115 2.2115 2.5713 2.5713 2.6183 2.6183 3.0317 3.0317 3.0588 3.0588 3.2301 3.2301 3.2466 3.2466 3.4268 3.4268 3.4392 3.4392 4.0609 4.0609 5.4851 5.4851 5.6317 5.6317 6.9509 6.9509 7.0971 7.0971 7.6472 7.6472 7.7541 7.7541 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 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 0.1088 ( 9262 PWs) bands (ev): -13.5525 -13.5525 -13.5525 -13.5525 -13.5482 -13.5482 -13.5482 -13.5482 -11.0023 -11.0023 -11.0023 -11.0023 -10.9890 -10.9890 -10.9890 -10.9890 -10.9814 -10.9814 -10.9814 -10.9814 -8.2989 -8.2989 -8.2158 -8.2158 -7.7599 -7.7599 -7.6466 -7.6466 -2.8847 -2.8847 -2.7886 -2.7886 1.6739 1.6739 1.9031 1.9031 2.3745 2.3745 2.5121 2.5121 2.6879 2.6879 2.8628 2.8628 3.0818 3.0818 3.1461 3.1461 3.3358 3.3358 3.4108 3.4108 3.6503 3.6503 3.9393 3.9393 5.5245 5.5245 5.5973 5.5973 6.9847 6.9847 7.0576 7.0576 7.6739 7.6739 7.7274 7.7274 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 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 0.1650-0.0000 ( 9258 PWs) bands (ev): -13.5524 -13.5524 -13.5524 -13.5524 -13.5488 -13.5488 -13.5488 -13.5488 -11.0052 -11.0052 -11.0051 -11.0051 -10.9922 -10.9922 -10.9921 -10.9921 -10.9800 -10.9800 -10.9799 -10.9799 -8.2410 -8.2410 -8.0720 -8.0720 -7.7747 -7.7746 -7.5549 -7.5549 -2.9820 -2.9818 -2.8562 -2.8559 1.5255 1.5304 1.6304 1.6450 1.9517 1.9821 2.1448 2.1615 2.4333 2.4562 2.6888 2.7461 2.8582 2.9036 3.0061 3.0122 3.0626 3.0833 3.4491 3.4622 3.7131 3.7197 3.8506 3.8648 5.8746 5.9027 6.0379 6.0842 7.2464 7.2513 7.3696 7.3948 7.7332 7.7354 7.7973 7.8054 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 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 0.1650 0.1088 ( 9240 PWs) bands (ev): -13.5524 -13.5524 -13.5524 -13.5524 -13.5488 -13.5488 -13.5488 -13.5488 -11.0052 -11.0052 -11.0051 -11.0051 -10.9922 -10.9922 -10.9921 -10.9921 -10.9800 -10.9799 -10.9799 -10.9799 -8.2100 -8.2100 -8.1306 -8.1306 -7.7036 -7.7035 -7.5988 -7.5988 -2.9506 -2.9505 -2.8877 -2.8875 1.5444 1.5473 1.5975 1.6026 2.0064 2.0209 2.1019 2.1121 2.5112 2.5432 2.6518 2.6666 2.8842 2.8884 2.9520 2.9847 3.1586 3.1703 3.3511 3.3518 3.7660 3.7720 3.8415 3.8457 5.9287 5.9374 6.0053 6.0336 7.2833 7.2848 7.3416 7.3576 7.7493 7.7506 7.7823 7.7867 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 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 0.3299-0.0000 ( 9236 PWs) bands (ev): -13.5537 -13.5537 -13.5537 -13.5537 -13.5485 -13.5485 -13.5485 -13.5485 -11.0190 -11.0189 -11.0186 -11.0185 -10.9927 -10.9927 -10.9927 -10.9927 -10.9756 -10.9756 -10.9756 -10.9756 -8.0047 -8.0046 -7.8637 -7.8636 -7.6369 -7.6367 -7.4706 -7.4705 -3.1643 -3.1629 -3.1410 -3.1394 0.9108 0.9291 1.1656 1.2149 1.4871 1.5477 1.6893 1.7300 2.0667 2.0731 2.3558 2.3793 2.5744 2.5858 2.6652 2.6880 2.8988 2.9668 3.2164 3.3146 3.5353 3.5505 3.7453 3.8082 6.1725 6.2240 6.4951 6.6150 7.4534 7.5521 7.9078 7.9153 8.0847 8.1064 8.2101 8.2146 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 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 0.3299 0.1088 ( 9214 PWs) bands (ev): -13.5537 -13.5537 -13.5537 -13.5537 -13.5485 -13.5485 -13.5485 -13.5485 -11.0189 -11.0188 -11.0186 -11.0186 -10.9927 -10.9927 -10.9927 -10.9927 -10.9756 -10.9756 -10.9756 -10.9756 -7.9787 -7.9787 -7.9126 -7.9125 -7.5817 -7.5816 -7.5029 -7.5029 -3.1581 -3.1574 -3.1465 -3.1456 0.9810 0.9933 1.1220 1.1385 1.5111 1.5248 1.6209 1.6332 2.1496 2.2053 2.3178 2.3218 2.5167 2.5779 2.6396 2.6919 3.0490 3.1097 3.2832 3.3082 3.4932 3.5001 3.6703 3.6901 6.2985 6.3203 6.4560 6.5198 7.5623 7.6158 7.7962 7.7973 8.1055 8.1070 8.1729 8.1745 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 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 0.4949-0.0000 ( 9224 PWs) bands (ev): -13.5555 -13.5555 -13.5555 -13.5555 -13.5476 -13.5476 -13.5476 -13.5476 -11.0312 -11.0312 -11.0308 -11.0307 -10.9922 -10.9922 -10.9921 -10.9921 -10.9713 -10.9713 -10.9713 -10.9713 -7.7462 -7.7462 -7.6568 -7.6566 -7.5400 -7.5397 -7.4466 -7.4465 -3.4018 -3.4014 -3.3789 -3.3784 0.5497 0.5714 0.7074 0.7443 1.2571 1.3326 1.4570 1.5629 1.9137 2.0038 2.1226 2.1317 2.2734 2.3397 2.4720 2.4771 2.9441 2.9692 3.1078 3.2102 3.3494 3.3538 3.4572 3.5124 6.3662 6.4135 6.6071 6.7050 7.5566 7.6328 8.0079 8.0199 8.1141 8.1283 8.3460 8.3529 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 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 0.4949 0.1088 ( 9212 PWs) bands (ev): -13.5555 -13.5555 -13.5555 -13.5555 -13.5476 -13.5476 -13.5476 -13.5476 -11.0311 -11.0311 -11.0309 -11.0308 -10.9921 -10.9921 -10.9921 -10.9921 -10.9713 -10.9713 -10.9713 -10.9713 -7.7298 -7.7298 -7.6882 -7.6881 -7.5075 -7.5074 -7.4639 -7.4639 -3.3960 -3.3958 -3.3845 -3.3843 0.5768 0.5880 0.6568 0.6697 1.3623 1.3886 1.4948 1.5301 1.9927 2.0160 2.1272 2.1524 2.2320 2.2489 2.3683 2.4152 2.9530 2.9636 3.1130 3.1253 3.3792 3.3921 3.5392 3.5500 6.4297 6.4522 6.5593 6.6033 7.6588 7.6897 7.8830 7.8865 8.1884 8.1915 8.3244 8.3282 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 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 = 0.1429 0.2474-0.0000 ( 9255 PWs) bands (ev): -13.5529 -13.5529 -13.5529 -13.5529 -13.5490 -13.5490 -13.5490 -13.5490 -11.0134 -11.0133 -11.0130 -11.0130 -10.9940 -10.9940 -10.9939 -10.9939 -10.9773 -10.9773 -10.9773 -10.9773 -8.0765 -8.0765 -7.9257 -7.9256 -7.6746 -7.6744 -7.4906 -7.4905 -3.0974 -3.0970 -3.0600 -3.0594 1.1735 1.1896 1.3528 1.3706 1.5113 1.5562 1.7075 1.7756 1.9974 2.1090 2.3709 2.4088 2.6066 2.7198 2.8220 2.8847 2.9624 2.9856 3.2672 3.3262 3.5849 3.6278 3.8268 3.8728 6.2654 6.3000 6.5003 6.5216 7.4494 7.4789 7.7597 7.7677 7.9623 7.9799 8.0257 8.0382 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 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 = 0.1429 0.2474 0.1088 ( 9229 PWs) bands (ev): -13.5529 -13.5529 -13.5529 -13.5529 -13.5490 -13.5490 -13.5490 -13.5490 -11.0133 -11.0132 -11.0131 -11.0131 -10.9940 -10.9940 -10.9939 -10.9939 -10.9773 -10.9773 -10.9773 -10.9773 -8.0488 -8.0488 -7.9780 -7.9779 -7.6141 -7.6140 -7.5267 -7.5267 -3.0878 -3.0876 -3.0691 -3.0687 1.2170 1.2208 1.2988 1.3140 1.5598 1.5845 1.6720 1.7015 2.1202 2.1933 2.3272 2.3304 2.5831 2.6526 2.7467 2.7865 3.0835 3.1188 3.2968 3.3088 3.6300 3.6793 3.7985 3.7992 6.2374 6.2493 6.5316 6.5470 7.4812 7.4847 7.7039 7.7271 7.9557 7.9688 8.0763 8.0788 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 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 = 0.1429 0.4124-0.0000 ( 9201 PWs) bands (ev): -13.5542 -13.5542 -13.5542 -13.5542 -13.5487 -13.5487 -13.5487 -13.5487 -11.0240 -11.0239 -11.0236 -11.0235 -10.9959 -10.9959 -10.9958 -10.9958 -10.9735 -10.9735 -10.9735 -10.9735 -7.8188 -7.8187 -7.7113 -7.7111 -7.5554 -7.5551 -7.4394 -7.4394 -3.3354 -3.3350 -3.3110 -3.3107 0.7636 0.7775 0.9305 0.9425 1.2040 1.2613 1.4211 1.4564 1.7004 1.7911 1.8883 1.9846 2.3490 2.4082 2.6124 2.7723 2.8849 2.9924 3.0768 3.1561 3.3907 3.4496 3.6961 3.7746 6.5521 6.6041 6.7843 6.8252 7.6422 7.7534 7.9105 8.0150 8.0611 8.1417 8.3136 8.3224 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 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 = 0.1429 0.4124 0.1088 ( 9215 PWs) bands (ev): -13.5542 -13.5542 -13.5542 -13.5542 -13.5487 -13.5487 -13.5487 -13.5487 -11.0239 -11.0238 -11.0237 -11.0236 -10.9959 -10.9959 -10.9958 -10.9958 -10.9735 -10.9735 -10.9735 -10.9735 -7.7989 -7.7989 -7.7486 -7.7485 -7.5159 -7.5157 -7.4613 -7.4613 -3.3295 -3.3290 -3.3173 -3.3168 0.7909 0.7970 0.8661 0.8754 1.2910 1.3339 1.4225 1.4817 1.7308 1.7927 1.8420 1.9229 2.3222 2.3768 2.5570 2.6304 2.9504 3.0132 3.1484 3.1709 3.4761 3.5545 3.6621 3.7053 6.4993 6.5617 6.8068 6.8575 7.6031 7.6719 7.8952 7.9730 8.1536 8.2403 8.3074 8.3516 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 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 = 0.1429 0.5774-0.0000 ( 9196 PWs) bands (ev): -13.5549 -13.5549 -13.5549 -13.5548 -13.5485 -13.5485 -13.5485 -13.5485 -11.0286 -11.0286 -11.0283 -11.0282 -10.9968 -10.9968 -10.9968 -10.9967 -10.9716 -10.9716 -10.9716 -10.9716 -7.6513 -7.6512 -7.5906 -7.5904 -7.5189 -7.5186 -7.4561 -7.4561 -3.4513 -3.4507 -3.4503 -3.4497 0.5873 0.5961 0.7249 0.7320 1.2492 1.2827 1.2845 1.3194 1.5043 1.6643 1.7211 1.7941 2.1585 2.4053 2.4168 2.6939 2.8803 2.9871 3.0815 3.1252 3.4077 3.4441 3.4877 3.5704 6.6857 6.7493 6.7684 6.8468 7.6283 7.8128 7.9255 7.9649 8.1191 8.2006 8.4175 8.4738 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 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 = 0.1429 0.5774 0.1088 ( 9200 PWs) bands (ev): -13.5549 -13.5549 -13.5549 -13.5549 -13.5485 -13.5485 -13.5485 -13.5485 -11.0285 -11.0285 -11.0284 -11.0283 -10.9968 -10.9968 -10.9968 -10.9967 -10.9716 -10.9716 -10.9716 -10.9716 -7.6403 -7.6403 -7.6122 -7.6121 -7.4967 -7.4966 -7.4676 -7.4675 -3.4509 -3.4504 -3.4504 -3.4498 0.6130 0.6181 0.6808 0.6835 1.2184 1.2523 1.3173 1.3373 1.6053 1.6434 1.7427 1.8064 2.2745 2.4144 2.4221 2.6004 2.7729 2.8893 2.9775 3.0750 3.4849 3.5025 3.5850 3.6218 6.6218 6.6688 6.8469 6.8792 7.6161 7.8057 7.9303 7.9896 8.1056 8.3087 8.3274 8.4193 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 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 = 0.2857 0.4949-0.0000 ( 9199 PWs) bands (ev): -13.5533 -13.5532 -13.5532 -13.5532 -13.5502 -13.5502 -13.5502 -13.5502 -11.0205 -11.0204 -11.0202 -11.0202 -11.0056 -11.0055 -11.0055 -11.0054 -10.9723 -10.9723 -10.9723 -10.9723 -7.6100 -7.6100 -7.5630 -7.5627 -7.5046 -7.5042 -7.4610 -7.4608 -3.4776 -3.4763 -3.4622 -3.4610 0.7389 0.7413 0.8731 0.8855 1.0128 1.0177 1.1300 1.1799 1.3847 1.4238 1.5246 1.5717 2.1715 2.2271 2.5612 2.6338 2.6417 2.7915 2.9830 3.1132 3.4556 3.6577 3.6733 3.8622 6.6892 6.8177 6.8844 7.1565 7.8136 7.8474 8.0156 8.1000 8.2299 8.4228 8.5316 8.5388 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 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 = 0.2857 0.4949 0.1088 ( 9206 PWs) bands (ev): -13.5532 -13.5532 -13.5532 -13.5532 -13.5502 -13.5502 -13.5502 -13.5502 -11.0204 -11.0204 -11.0203 -11.0202 -11.0056 -11.0055 -11.0055 -11.0055 -10.9723 -10.9723 -10.9723 -10.9723 -7.6013 -7.6013 -7.5792 -7.5791 -7.4891 -7.4890 -7.4687 -7.4687 -3.4735 -3.4729 -3.4657 -3.4652 0.7684 0.7772 0.8724 0.8864 1.0355 1.0399 1.1469 1.1513 1.3556 1.3575 1.4252 1.4491 2.3146 2.3439 2.6612 2.6723 2.7350 2.8364 2.8948 3.0044 3.5099 3.6107 3.6111 3.7242 6.7532 6.8580 7.0158 7.1106 7.7814 7.8053 8.0638 8.0687 8.3130 8.3614 8.4437 8.4951 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 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 = 0.0000-0.1650 0.1088 ( 9240 PWs) bands (ev): -13.5524 -13.5524 -13.5524 -13.5524 -13.5488 -13.5488 -13.5488 -13.5488 -11.0052 -11.0052 -11.0051 -11.0051 -10.9922 -10.9922 -10.9921 -10.9921 -10.9800 -10.9799 -10.9799 -10.9799 -8.2100 -8.2100 -8.1306 -8.1306 -7.7036 -7.7035 -7.5988 -7.5988 -2.9506 -2.9505 -2.8877 -2.8875 1.5444 1.5473 1.5975 1.6026 2.0064 2.0209 2.1019 2.1121 2.5112 2.5432 2.6518 2.6666 2.8842 2.8884 2.9520 2.9847 3.1586 3.1703 3.3511 3.3518 3.7660 3.7720 3.8415 3.8458 5.9287 5.9374 6.0053 6.0336 7.2833 7.2848 7.3416 7.3576 7.7493 7.7506 7.7823 7.7867 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 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 = 0.0000-0.3299 0.1088 ( 9214 PWs) bands (ev): -13.5537 -13.5537 -13.5537 -13.5537 -13.5485 -13.5485 -13.5485 -13.5485 -11.0189 -11.0188 -11.0186 -11.0186 -10.9927 -10.9927 -10.9927 -10.9927 -10.9756 -10.9756 -10.9756 -10.9756 -7.9787 -7.9787 -7.9126 -7.9125 -7.5817 -7.5816 -7.5029 -7.5029 -3.1581 -3.1574 -3.1465 -3.1456 0.9810 0.9933 1.1220 1.1385 1.5111 1.5248 1.6209 1.6332 2.1496 2.2053 2.3178 2.3218 2.5167 2.5779 2.6396 2.6919 3.0490 3.1097 3.2832 3.3082 3.4932 3.5001 3.6703 3.6901 6.2985 6.3203 6.4560 6.5198 7.5623 7.6158 7.7962 7.7973 8.1055 8.1070 8.1729 8.1745 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 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 = 0.0000-0.4949 0.1088 ( 9212 PWs) bands (ev): -13.5555 -13.5555 -13.5555 -13.5555 -13.5476 -13.5476 -13.5476 -13.5476 -11.0311 -11.0311 -11.0309 -11.0308 -10.9921 -10.9921 -10.9921 -10.9921 -10.9713 -10.9713 -10.9713 -10.9713 -7.7298 -7.7298 -7.6882 -7.6881 -7.5075 -7.5074 -7.4639 -7.4639 -3.3960 -3.3958 -3.3845 -3.3843 0.5768 0.5880 0.6568 0.6697 1.3623 1.3886 1.4948 1.5301 1.9927 2.0160 2.1272 2.1524 2.2320 2.2489 2.3683 2.4152 2.9530 2.9636 3.1130 3.1253 3.3792 3.3921 3.5392 3.5500 6.4297 6.4522 6.5593 6.6033 7.6588 7.6897 7.8830 7.8865 8.1884 8.1915 8.3244 8.3282 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 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 =-0.1429-0.4124 0.1088 ( 9215 PWs) bands (ev): -13.5542 -13.5542 -13.5542 -13.5542 -13.5487 -13.5487 -13.5487 -13.5487 -11.0239 -11.0238 -11.0237 -11.0236 -10.9959 -10.9959 -10.9958 -10.9958 -10.9735 -10.9735 -10.9735 -10.9735 -7.7989 -7.7989 -7.7486 -7.7485 -7.5159 -7.5157 -7.4613 -7.4613 -3.3295 -3.3290 -3.3173 -3.3168 0.7909 0.7970 0.8661 0.8754 1.2910 1.3339 1.4225 1.4817 1.7308 1.7927 1.8420 1.9229 2.3222 2.3768 2.5570 2.6304 2.9504 3.0132 3.1484 3.1709 3.4761 3.5545 3.6621 3.7053 6.4993 6.5617 6.8068 6.8575 7.6031 7.6719 7.8952 7.9730 8.1536 8.2403 8.3074 8.3516 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 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 4.4131 ev ! total energy = -403.83715191 Ry Harris-Foulkes estimate = -403.83715190 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -156.80844821 Ry hartree contribution = 104.86349540 Ry xc contribution = -127.65064548 Ry ewald contribution = -224.24155362 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file PbI2.save init_run : 7.41s CPU 26.96s WALL ( 1 calls) electrons : 155.57s CPU 159.26s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 5.83s WALL ( 1 calls) potinit : 0.63s CPU 2.74s WALL ( 1 calls) Called by electrons: c_bands : 129.09s CPU 129.98s WALL ( 13 calls) sum_band : 20.04s CPU 20.76s WALL ( 13 calls) v_of_rho : 0.35s CPU 1.34s WALL ( 13 calls) v_h : 0.01s CPU 0.04s WALL ( 13 calls) v_xc : 0.34s CPU 0.82s WALL ( 13 calls) newd : 5.72s CPU 6.13s WALL ( 13 calls) mix_rho : 0.59s CPU 1.47s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.46s WALL ( 540 calls) cegterg : 120.70s CPU 121.21s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.08s WALL ( 260 calls) addusdens : 1.84s CPU 1.89s WALL ( 13 calls) Called by *egterg: h_psi : 75.89s CPU 76.67s WALL ( 880 calls) s_psi : 9.29s CPU 9.31s WALL ( 880 calls) g_psi : 0.16s CPU 0.15s WALL ( 600 calls) cdiaghg : 18.21s CPU 18.25s WALL ( 840 calls) cegterg:over : 8.44s CPU 8.26s WALL ( 600 calls) cegterg:upda : 2.24s CPU 2.50s WALL ( 600 calls) cegterg:last : 1.33s CPU 1.42s WALL ( 260 calls) Called by h_psi: h_psi:vloc : 58.07s CPU 58.43s WALL ( 880 calls) h_psi:vnl : 17.70s CPU 18.04s WALL ( 880 calls) add_vuspsi : 7.23s CPU 7.53s WALL ( 880 calls) General routines calbec : 14.30s CPU 14.30s WALL ( 1140 calls) fft : 1.02s CPU 3.04s WALL ( 397 calls) ffts : 0.05s CPU 0.26s WALL ( 104 calls) fftw : 66.55s CPU 66.58s WALL ( 209028 calls) interpolate : 0.25s CPU 0.57s WALL ( 104 calls) Parallel routines fft_scatter : 42.18s CPU 42.08s WALL ( 209529 calls) PWSCF : 2m52.73s CPU 4m10.83s WALL This run was terminated on: 7:29:50 21Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=