Program PWSCF v.5.1.1 starts on 25Aug2015 at 20:18: 8 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 36 15 4 1006 262 43 Max 37 16 5 1010 278 48 Sum 1759 733 223 48359 12939 2133 bravais-lattice index = 14 lattice parameter (alat) = 7.8170 a.u. unit-cell volume = 337.7568 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 7.816993 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /home/autes/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 Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 ) ( -1 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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 48359 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 12939 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 74, 26) NL pseudopotentials 0.04 Mb ( 37, 68) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1007) G-vector shells 0.00 Mb ( 320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 74, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 17.99989, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 38.8 secs per-process dynamical memory: 31.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 3.8 total cpu time spent up to now is 47.6 secs total energy = -120.60920699 Ry Harris-Foulkes estimate = -120.65003513 Ry estimated scf accuracy < 0.09732340 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.6 secs total energy = -120.61855893 Ry Harris-Foulkes estimate = -120.62156296 Ry estimated scf accuracy < 0.00912277 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-05, avg # of iterations = 3.9 total cpu time spent up to now is 54.6 secs total energy = -120.62123722 Ry Harris-Foulkes estimate = -120.62169036 Ry estimated scf accuracy < 0.00216046 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 2.2 total cpu time spent up to now is 57.2 secs total energy = -120.62143670 Ry Harris-Foulkes estimate = -120.62153567 Ry estimated scf accuracy < 0.00051053 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 2.6 total cpu time spent up to now is 59.9 secs total energy = -120.62147112 Ry Harris-Foulkes estimate = -120.62149666 Ry estimated scf accuracy < 0.00005323 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 4.0 total cpu time spent up to now is 63.8 secs total energy = -120.62149487 Ry Harris-Foulkes estimate = -120.62149699 Ry estimated scf accuracy < 0.00000865 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 2.9 total cpu time spent up to now is 66.5 secs total energy = -120.62149562 Ry Harris-Foulkes estimate = -120.62149611 Ry estimated scf accuracy < 0.00000176 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.81E-09, avg # of iterations = 4.0 total cpu time spent up to now is 70.7 secs total energy = -120.62149721 Ry Harris-Foulkes estimate = -120.62149758 Ry estimated scf accuracy < 0.00000204 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.81E-09, avg # of iterations = 1.2 total cpu time spent up to now is 73.0 secs total energy = -120.62149726 Ry Harris-Foulkes estimate = -120.62149736 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 4.0 total cpu time spent up to now is 76.9 secs total energy = -120.62149758 Ry Harris-Foulkes estimate = -120.62149750 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-10, avg # of iterations = 1.7 total cpu time spent up to now is 79.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1639 PWs) bands (ev): -6.4516 -6.4516 -0.9301 -0.9301 -0.9301 -0.9301 0.2877 0.2877 1.0446 1.0446 1.0446 1.0446 6.4170 6.4170 6.8359 6.8359 6.8359 6.8359 6.9465 6.9465 11.7949 11.7949 13.2491 13.2491 13.2491 13.2491 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 0.9881 0.9881 0.9881 0.9881 0.0239 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1594 PWs) bands (ev): -6.3550 -6.3550 -0.9476 -0.8784 -0.8709 -0.8709 0.3283 0.3283 1.0077 1.0077 1.0128 1.1516 5.1865 5.1865 6.5799 6.7042 6.7042 6.7075 7.7685 7.7685 11.9066 11.9066 13.0005 13.0005 13.4973 13.5038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1615 PWs) bands (ev): -6.1313 -6.1313 -0.9251 -0.8382 -0.6585 -0.6585 0.4537 0.4537 0.9502 0.9502 1.0952 1.2785 3.5456 3.5456 6.1482 6.2705 6.2705 6.3096 8.3409 8.3409 12.3962 12.3962 13.2180 13.2180 13.8247 13.8394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1607 PWs) bands (ev): -5.9457 -5.9457 -0.8830 -0.8445 -0.3222 -0.3222 0.5595 0.5595 1.1130 1.1130 1.2508 1.3367 2.0762 2.0762 5.8661 5.9367 5.9367 5.9404 8.4504 8.4504 13.0610 13.0610 13.7225 13.7225 13.8354 13.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1594 PWs) bands (ev): -6.3550 -6.3550 -0.9476 -0.8784 -0.8709 -0.8709 0.3283 0.3283 1.0077 1.0077 1.0128 1.1516 5.1865 5.1865 6.5799 6.7042 6.7042 6.7075 7.7685 7.7685 11.9066 11.9066 13.0005 13.0005 13.4973 13.5038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1603 PWs) bands (ev): -6.3228 -6.3228 -0.9183 -0.9183 -0.8416 -0.8416 0.3392 0.3392 0.9780 0.9780 1.1159 1.1159 5.1684 5.1684 6.2775 6.2775 6.4544 6.4544 8.2343 8.2343 11.5735 11.5735 13.1242 13.1242 13.7983 13.7983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1612 PWs) bands (ev): -6.1429 -6.1390 -0.9069 -0.7991 -0.7847 -0.6633 0.4315 0.4371 0.8980 1.0351 1.0789 1.2591 3.9579 4.0382 5.7119 5.8855 5.9449 6.0805 8.9103 8.9747 11.4712 11.6195 13.3565 13.5053 14.1284 14.1438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1605 PWs) bands (ev): -5.9460 -5.9367 -0.8648 -0.7843 -0.5292 -0.3194 0.5690 0.5721 0.9201 1.1027 1.2403 1.3707 2.5443 2.5585 5.2315 5.4956 5.6362 5.6495 9.1744 9.2431 12.3249 12.3460 13.4707 13.6333 14.1424 14.1781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1596 PWs) bands (ev): -5.8848 -5.8730 -0.8202 -0.8200 -0.3872 -0.1478 0.5739 0.6402 1.1719 1.1734 1.4330 1.4376 1.7187 1.9589 4.9641 5.1588 5.6814 5.7525 9.1871 9.2573 12.5976 12.8629 13.5144 13.9157 14.0971 14.1281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1605 PWs) bands (ev): -6.0078 -5.9986 -0.8712 -0.8007 -0.6080 -0.4450 0.5187 0.5773 0.9189 0.9774 1.1655 1.3473 2.9980 3.0326 5.0926 5.2319 6.0777 6.1912 9.0819 9.1458 12.5288 12.6523 13.1317 13.2021 13.7901 13.8032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1600 PWs) bands (ev): -6.2176 -6.2136 -0.9208 -0.8327 -0.8154 -0.7378 0.3881 0.4120 0.9385 0.9996 1.0401 1.2364 4.3120 4.3927 5.7346 5.8656 6.5314 6.6264 8.5003 8.5835 11.8371 12.1004 12.9195 13.2098 13.6795 13.6994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1615 PWs) bands (ev): -6.1313 -6.1313 -0.9251 -0.8382 -0.6585 -0.6585 0.4537 0.4537 0.9502 0.9502 1.0952 1.2785 3.5456 3.5456 6.1482 6.2705 6.2705 6.3096 8.3409 8.3409 12.3962 12.3962 13.2180 13.2180 13.8247 13.8394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1612 PWs) bands (ev): -6.1429 -6.1390 -0.9069 -0.7991 -0.7847 -0.6633 0.4315 0.4371 0.8980 1.0351 1.0789 1.2591 3.9579 4.0382 5.7119 5.8855 5.9449 6.0805 8.9103 8.9747 11.4712 11.6195 13.3565 13.5053 14.1284 14.1438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1612 PWs) bands (ev): -6.0242 -6.0242 -0.8374 -0.8374 -0.6232 -0.6232 0.4675 0.4675 0.9711 0.9711 1.2480 1.2480 3.7542 3.7542 5.2583 5.2583 5.4734 5.4734 9.5918 9.5918 10.6531 10.6531 14.4306 14.4306 15.1738 15.1748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1616 PWs) bands (ev): -5.8715 -5.8622 -0.8195 -0.6860 -0.5961 -0.3146 0.5324 0.5966 0.9053 1.2093 1.2869 1.4162 2.8037 2.8588 4.5760 4.8704 5.0683 5.0717 9.9622 9.9661 10.8836 10.9909 14.2154 14.3571 15.2183 15.2383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1613 PWs) bands (ev): -5.7982 -5.7810 -0.7802 -0.6601 -0.4977 -0.0764 0.6146 0.6961 1.1204 1.2927 1.5178 1.5566 1.8501 2.1276 4.0146 4.3227 5.1063 5.1968 10.0641 10.0678 11.7938 11.8395 14.1880 14.5744 14.9048 14.9234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1610 PWs) bands (ev): -5.8596 -5.8425 -0.7640 -0.7562 -0.5170 -0.1824 0.6353 0.7033 1.0713 1.0829 1.2742 1.3908 2.3035 2.5901 4.0656 4.2686 5.5655 5.6939 9.9208 9.9254 12.2654 12.4531 13.3565 13.8074 14.3111 14.3464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1605 PWs) bands (ev): -6.0078 -5.9986 -0.8712 -0.8007 -0.6080 -0.4450 0.5187 0.5773 0.9189 0.9774 1.1655 1.3473 2.9980 3.0326 5.0926 5.2319 6.0777 6.1912 9.0819 9.1458 12.5288 12.6523 13.1317 13.2021 13.7901 13.8032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1607 PWs) bands (ev): -5.9457 -5.9457 -0.8830 -0.8445 -0.3222 -0.3222 0.5595 0.5595 1.1130 1.1130 1.2508 1.3367 2.0762 2.0762 5.8661 5.9367 5.9367 5.9404 8.4504 8.4504 13.0610 13.0610 13.7225 13.7225 13.8354 13.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1605 PWs) bands (ev): -5.9460 -5.9367 -0.8648 -0.7843 -0.5292 -0.3194 0.5690 0.5721 0.9201 1.1027 1.2403 1.3707 2.5443 2.5585 5.2315 5.4956 5.6362 5.6495 9.1744 9.2431 12.3249 12.3460 13.4707 13.6333 14.1424 14.1781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1616 PWs) bands (ev): -5.8715 -5.8622 -0.8195 -0.6860 -0.5961 -0.3146 0.5324 0.5966 0.9053 1.2093 1.2869 1.4162 2.8037 2.8588 4.5760 4.8704 5.0683 5.0717 9.9622 9.9661 10.8836 10.9909 14.2154 14.3571 15.2183 15.2383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1608 PWs) bands (ev): -5.7773 -5.7773 -0.7581 -0.7581 -0.3124 -0.3124 0.5369 0.5369 1.1417 1.1417 1.5251 1.5251 2.4593 2.4593 4.5295 4.5295 4.6911 4.6911 10.0807 10.0807 10.2763 10.2763 15.2705 15.2705 16.1141 16.1141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1614 PWs) bands (ev): -5.7491 -5.7373 -0.7731 -0.6470 -0.4354 -0.0978 0.5310 0.7012 1.0187 1.3384 1.6830 1.7491 1.9952 2.0323 4.0669 4.3507 4.6492 4.6970 10.1535 10.1765 10.7367 10.8366 15.1652 15.2532 15.7594 16.0318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1613 PWs) bands (ev): -5.7982 -5.7810 -0.7802 -0.6601 -0.4977 -0.0764 0.6146 0.6961 1.1204 1.2927 1.5178 1.5566 1.8501 2.1276 4.0146 4.3227 5.1063 5.1968 10.0641 10.0678 11.7938 11.8395 14.1880 14.5744 14.9048 14.9234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1596 PWs) bands (ev): -5.8848 -5.8730 -0.8202 -0.8200 -0.3872 -0.1478 0.5739 0.6402 1.1719 1.1734 1.4330 1.4376 1.7187 1.9589 4.9641 5.1588 5.6814 5.7525 9.1871 9.2573 12.5976 12.8629 13.5144 13.9157 14.0971 14.1281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1612 PWs) bands (ev): -6.1429 -6.1390 -0.9069 -0.7991 -0.7847 -0.6633 0.4315 0.4371 0.8980 1.0351 1.0789 1.2591 3.9579 4.0382 5.7119 5.8855 5.9449 6.0805 8.9103 8.9747 11.4712 11.6195 13.3565 13.5053 14.1284 14.1438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1600 PWs) bands (ev): -6.2176 -6.2136 -0.9208 -0.8327 -0.8154 -0.7378 0.3881 0.4120 0.9385 0.9996 1.0401 1.2364 4.3120 4.3927 5.7346 5.8656 6.5314 6.6264 8.5003 8.5835 11.8371 12.1004 12.9195 13.2098 13.6795 13.6994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1606 PWs) bands (ev): -5.9756 -5.9655 -0.8457 -0.7308 -0.6850 -0.4401 0.5304 0.5656 0.8568 1.0968 1.1566 1.3583 3.1906 3.2594 4.7667 4.9444 5.5839 5.8301 9.6495 9.6954 11.5134 11.6981 13.2721 13.3914 14.6758 14.6969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1603 PWs) bands (ev): -5.8401 -5.8237 -0.7774 -0.7292 -0.5000 -0.1440 0.6271 0.6873 1.0140 1.1971 1.3770 1.4557 2.1082 2.3508 4.2680 4.5284 5.1625 5.4482 9.9976 10.0357 12.1954 12.3326 12.9974 13.4464 15.0166 15.1393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1605 PWs) bands (ev): -5.9460 -5.9367 -0.8648 -0.7843 -0.5292 -0.3194 0.5690 0.5721 0.9201 1.1027 1.2403 1.3707 2.5443 2.5585 5.2315 5.4956 5.6362 5.6495 9.1744 9.2431 12.3249 12.3460 13.4707 13.6333 14.1424 14.1781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1605 PWs) bands (ev): -6.0078 -5.9986 -0.8712 -0.8007 -0.6080 -0.4450 0.5187 0.5773 0.9189 0.9774 1.1655 1.3473 2.9980 3.0326 5.0926 5.2319 6.0777 6.1912 9.0819 9.1458 12.5288 12.6523 13.1317 13.2021 13.7901 13.8032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1606 PWs) bands (ev): -5.9756 -5.9655 -0.8457 -0.7308 -0.6850 -0.4401 0.5304 0.5656 0.8568 1.0968 1.1566 1.3583 3.1906 3.2594 4.7667 4.9444 5.5839 5.8301 9.6495 9.6954 11.5134 11.6981 13.2721 13.3914 14.6758 14.6969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1616 PWs) bands (ev): -5.8715 -5.8622 -0.8195 -0.6860 -0.5961 -0.3146 0.5324 0.5966 0.9053 1.2093 1.2869 1.4162 2.8037 2.8588 4.5760 4.8704 5.0683 5.0717 9.9622 9.9661 10.8836 10.9909 14.2154 14.3571 15.2183 15.2383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1617 PWs) bands (ev): -5.7786 -5.7636 -0.7635 -0.6173 -0.5401 -0.1209 0.5903 0.7394 0.9333 1.3158 1.4737 1.5893 2.1842 2.3350 4.1324 4.3712 4.5534 4.8706 10.3682 10.3814 11.1135 11.2317 14.0032 14.3716 15.5374 15.7922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1609 PWs) bands (ev): -5.7660 -5.7465 -0.7184 -0.6384 -0.5200 -0.0503 0.6345 0.8125 1.1156 1.3237 1.4117 1.6959 1.8483 2.1648 3.8084 4.1110 4.6415 4.9527 10.4873 10.5190 11.9499 12.0373 13.4312 13.9809 15.0026 15.2410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1603 PWs) bands (ev): -5.8401 -5.8237 -0.7774 -0.7292 -0.5000 -0.1440 0.6271 0.6873 1.0140 1.1971 1.3770 1.4557 2.1082 2.3508 4.2680 4.5284 5.1625 5.4482 9.9976 10.0357 12.1954 12.3326 12.9974 13.4464 15.0166 15.1393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1596 PWs) bands (ev): -5.8848 -5.8730 -0.8202 -0.8200 -0.3872 -0.1478 0.5739 0.6402 1.1719 1.1734 1.4330 1.4376 1.7187 1.9589 4.9641 5.1588 5.6814 5.7525 9.1871 9.2573 12.5976 12.8629 13.5144 13.9157 14.0971 14.1281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1603 PWs) bands (ev): -5.8401 -5.8237 -0.7774 -0.7292 -0.5000 -0.1440 0.6271 0.6873 1.0140 1.1971 1.3770 1.4557 2.1082 2.3508 4.2680 4.5284 5.1625 5.4482 9.9976 10.0357 12.1954 12.3326 12.9974 13.4464 15.0166 15.1393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1617 PWs) bands (ev): -5.7786 -5.7636 -0.7635 -0.6173 -0.5401 -0.1209 0.5903 0.7394 0.9333 1.3158 1.4737 1.5893 2.1842 2.3350 4.1324 4.3712 4.5534 4.8706 10.3682 10.3814 11.1135 11.2317 14.0032 14.3716 15.5374 15.7922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1614 PWs) bands (ev): -5.7491 -5.7373 -0.7731 -0.6470 -0.4354 -0.0978 0.5310 0.7012 1.0187 1.3384 1.6830 1.7491 1.9952 2.0323 4.0669 4.3507 4.6492 4.6970 10.1535 10.1765 10.7367 10.8366 15.1652 15.2531 15.7594 16.0318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1613 PWs) bands (ev): -5.7982 -5.7810 -0.7802 -0.6601 -0.4977 -0.0764 0.6146 0.6961 1.1204 1.2927 1.5178 1.5566 1.8501 2.1276 4.0146 4.3227 5.1063 5.1968 10.0641 10.0678 11.7938 11.8395 14.1880 14.5744 14.9048 14.9234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1603 PWs) bands (ev): -5.8401 -5.8237 -0.7774 -0.7292 -0.5000 -0.1440 0.6271 0.6873 1.0140 1.1971 1.3770 1.4557 2.1082 2.3508 4.2680 4.5284 5.1625 5.4482 9.9976 10.0357 12.1954 12.3326 12.9974 13.4464 15.0166 15.1393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1610 PWs) bands (ev): -5.8596 -5.8425 -0.7640 -0.7562 -0.5170 -0.1824 0.6353 0.7033 1.0713 1.0829 1.2742 1.3908 2.3035 2.5901 4.0656 4.2686 5.5655 5.6939 9.9208 9.9254 12.2654 12.4531 13.3565 13.8074 14.3111 14.3464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1609 PWs) bands (ev): -5.7660 -5.7465 -0.7184 -0.6384 -0.5200 -0.0503 0.6345 0.8125 1.1156 1.3237 1.4117 1.6959 1.8483 2.1648 3.8084 4.1110 4.6415 4.9527 10.4873 10.5190 11.9499 12.0373 13.4312 13.9809 15.0026 15.2410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8960 ev ! total energy = -120.62149767 Ry Harris-Foulkes estimate = -120.62149758 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.75806095 Ry hartree contribution = 24.33950258 Ry xc contribution = -37.10454664 Ry ewald contribution = -85.09839124 Ry smearing contrib. (-TS) = -0.00000141 Ry convergence has been achieved in 11 iterations Writing output data file HgS.save init_run : 7.10s CPU 17.14s WALL ( 1 calls) electrons : 38.58s CPU 40.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 1.80s WALL ( 1 calls) potinit : 0.32s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 31.25s CPU 31.65s WALL ( 12 calls) sum_band : 5.25s CPU 5.46s WALL ( 12 calls) v_of_rho : 0.19s CPU 1.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.71s WALL ( 12 calls) newd : 1.78s CPU 1.91s WALL ( 12 calls) mix_rho : 0.26s CPU 1.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 1100 calls) cegterg : 29.90s CPU 29.93s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.54s WALL ( 528 calls) addusdens : 0.72s CPU 0.73s WALL ( 12 calls) Called by *egterg: h_psi : 17.40s CPU 18.89s WALL ( 2182 calls) s_psi : 1.50s CPU 1.67s WALL ( 2182 calls) g_psi : 0.01s CPU 0.03s WALL ( 1610 calls) cdiaghg : 6.49s CPU 6.20s WALL ( 2094 calls) cegterg:over : 2.03s CPU 1.62s WALL ( 1610 calls) cegterg:upda : 0.05s CPU 0.23s WALL ( 1610 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 528 calls) Called by h_psi: h_psi:vloc : 14.63s CPU 15.46s WALL ( 2182 calls) h_psi:vnl : 2.76s CPU 3.41s WALL ( 2182 calls) add_vuspsi : 0.56s CPU 1.12s WALL ( 2182 calls) General routines calbec : 2.97s CPU 2.74s WALL ( 2710 calls) fft : 0.46s CPU 1.47s WALL ( 366 calls) ffts : 0.08s CPU 0.12s WALL ( 96 calls) fftw : 16.00s CPU 16.84s WALL ( 175720 calls) interpolate : 0.15s CPU 0.21s WALL ( 96 calls) Parallel routines fft_scatter : 10.90s CPU 11.71s WALL ( 176182 calls) PWSCF : 0m52.70s CPU 1m23.03s WALL This run was terminated on: 20:19:30 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=