Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:11:11 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 38 23 6 2312 1127 166 Max 39 24 7 2318 1154 175 Sum 2751 1711 485 166645 82021 12271 bravais-lattice index = 14 lattice parameter (alat) = 6.9731 a.u. unit-cell volume = 1716.3175 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 6.973089 celldm(2)= 2.216802 celldm(3)= 2.283469 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.216802 0.000000 ) a(3) = ( 0.000000 0.000000 2.283469 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.451100 -0.000000 ) b(3) = ( 0.000000 0.000000 0.437930 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) F 7.00 18.99840 F( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.1084011 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1417344 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.1084011 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1417344 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.1084011 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1417344 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.1084011 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1417344 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1459767), wk = 0.0317460 k( 3) = ( 0.0000000 0.1503667 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1503667 0.1459767), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.1459767), wk = 0.0634921 k( 7) = ( 0.1428571 0.1503667 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1503667 0.1459767), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.1459767), wk = 0.0634921 k( 11) = ( 0.2857143 0.1503667 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1503667 0.1459767), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.1459767), wk = 0.0634921 k( 15) = ( 0.4285714 0.1503667 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1503667 0.1459767), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 166645 G-vectors FFT dimensions: ( 40, 90, 96) Smooth grid: 82021 G-vectors FFT dimensions: ( 32, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 298, 96) NL pseudopotentials 0.40 Mb ( 149, 176) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2315) G-vector shells 0.01 Mb ( 1177) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 298, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.52 Mb ( 176, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.99994, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.6 secs total energy = -471.67667555 Ry Harris-Foulkes estimate = -474.42285969 Ry estimated scf accuracy < 3.33806330 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 11.3 secs total energy = -469.43244715 Ry Harris-Foulkes estimate = -482.66306028 Ry estimated scf accuracy < 57.72107599 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 15.9 secs total energy = -473.65140201 Ry Harris-Foulkes estimate = -473.91754380 Ry estimated scf accuracy < 1.41864225 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 19.1 secs total energy = -473.66549887 Ry Harris-Foulkes estimate = -473.76068980 Ry estimated scf accuracy < 0.89063319 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 1.0 total cpu time spent up to now is 22.3 secs total energy = -473.57835852 Ry Harris-Foulkes estimate = -473.68180967 Ry estimated scf accuracy < 0.44841293 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.4 secs total energy = -473.62118898 Ry Harris-Foulkes estimate = -473.62744036 Ry estimated scf accuracy < 0.06198561 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 28.6 secs total energy = -473.62237404 Ry Harris-Foulkes estimate = -473.62368632 Ry estimated scf accuracy < 0.00943503 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 32.2 secs total energy = -473.62179806 Ry Harris-Foulkes estimate = -473.62336919 Ry estimated scf accuracy < 0.00958545 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 35.4 secs total energy = -473.62181784 Ry Harris-Foulkes estimate = -473.62259824 Ry estimated scf accuracy < 0.00399637 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 38.5 secs total energy = -473.62227136 Ry Harris-Foulkes estimate = -473.62239377 Ry estimated scf accuracy < 0.00107378 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 1.0 total cpu time spent up to now is 41.7 secs total energy = -473.62231784 Ry Harris-Foulkes estimate = -473.62232579 Ry estimated scf accuracy < 0.00003187 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 45.2 secs total energy = -473.62232278 Ry Harris-Foulkes estimate = -473.62232850 Ry estimated scf accuracy < 0.00006251 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 1.0 total cpu time spent up to now is 48.4 secs total energy = -473.62232341 Ry Harris-Foulkes estimate = -473.62232470 Ry estimated scf accuracy < 0.00000641 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-09, avg # of iterations = 1.0 total cpu time spent up to now is 51.6 secs total energy = -473.62232414 Ry Harris-Foulkes estimate = -473.62232446 Ry estimated scf accuracy < 0.00000242 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 54.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10255 PWs) bands (ev): -24.9702 -24.9702 -24.9447 -24.9447 -24.8724 -24.8724 -24.8521 -24.8521 -23.8598 -23.8598 -23.8555 -23.8555 -23.8087 -23.8087 -23.8053 -23.8053 -15.6681 -15.6681 -15.6591 -15.6591 -15.6556 -15.6556 -15.6508 -15.6508 -8.8884 -8.8884 -8.8098 -8.8098 -8.7526 -8.7526 -8.6124 -8.6124 -5.8413 -5.8413 -5.8100 -5.8100 -5.5274 -5.5274 -5.4935 -5.4935 -5.3414 -5.3414 -5.2382 -5.2382 -5.2096 -5.2096 -5.1659 -5.1659 -5.1018 -5.1018 -5.0296 -5.0296 -5.0102 -5.0102 -4.9673 -4.9673 -4.9530 -4.9530 -4.9284 -4.9284 -4.8720 -4.8720 -4.8522 -4.8522 -4.7699 -4.7699 -4.7681 -4.7681 -4.7077 -4.7077 -4.6078 -4.6078 -4.0969 -4.0969 -4.0558 -4.0558 -3.8840 -3.8840 -3.8165 -3.8165 -3.7001 -3.7001 -3.6745 -3.6745 -3.5960 -3.5960 -3.5662 -3.5662 -3.5418 -3.5418 -3.5369 -3.5369 -3.5151 -3.5151 -3.4756 -3.4756 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 0.9999 0.9999 0.9868 0.9868 0.0143 0.0143 0.0022 0.0022 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 0.1460 ( 10234 PWs) bands (ev): -24.9610 -24.9610 -24.9473 -24.9473 -24.8717 -24.8717 -24.8606 -24.8606 -23.8581 -23.8581 -23.8560 -23.8560 -23.8078 -23.8078 -23.8061 -23.8061 -15.6660 -15.6660 -15.6614 -15.6614 -15.6544 -15.6544 -15.6520 -15.6520 -8.8675 -8.8675 -8.8213 -8.8213 -8.7344 -8.7344 -8.6576 -8.6576 -5.7574 -5.7574 -5.6836 -5.6836 -5.6165 -5.6165 -5.4759 -5.4759 -5.3343 -5.3343 -5.2729 -5.2729 -5.1876 -5.1876 -5.1486 -5.1486 -5.1006 -5.1006 -5.0460 -5.0460 -5.0399 -5.0399 -5.0261 -5.0261 -5.0086 -5.0086 -4.9740 -4.9740 -4.8486 -4.8486 -4.8275 -4.8275 -4.7607 -4.7607 -4.7529 -4.7529 -4.7200 -4.7200 -4.6703 -4.6703 -4.0411 -4.0411 -3.9351 -3.9351 -3.9147 -3.9147 -3.7367 -3.7367 -3.7064 -3.7064 -3.6917 -3.6917 -3.6718 -3.6718 -3.5912 -3.5912 -3.5586 -3.5586 -3.5431 -3.5431 -3.5204 -3.5204 -3.4909 -3.4909 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 0.1756 0.1756 0.0224 0.0224 0.0077 0.0077 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1504-0.0000 ( 10237 PWs) bands (ev): -24.9613 -24.9613 -24.9478 -24.9478 -24.8712 -24.8712 -24.8602 -24.8602 -23.8587 -23.8587 -23.8566 -23.8566 -23.8073 -23.8073 -23.8056 -23.8056 -15.6651 -15.6651 -15.6588 -15.6588 -15.6571 -15.6571 -15.6529 -15.6529 -8.8673 -8.8673 -8.8228 -8.8228 -8.7306 -8.7306 -8.6555 -8.6555 -5.7733 -5.7733 -5.6976 -5.6976 -5.6136 -5.6136 -5.5458 -5.5458 -5.2845 -5.2845 -5.2318 -5.2318 -5.1727 -5.1727 -5.1272 -5.1272 -5.0859 -5.0859 -5.0720 -5.0720 -5.0631 -5.0631 -5.0119 -5.0119 -4.9980 -4.9980 -4.9909 -4.9909 -4.8953 -4.8953 -4.8738 -4.8738 -4.7297 -4.7297 -4.7287 -4.7287 -4.7106 -4.7106 -4.6612 -4.6612 -4.0054 -4.0054 -3.9343 -3.9343 -3.8833 -3.8833 -3.7772 -3.7772 -3.7039 -3.7039 -3.6705 -3.6705 -3.6171 -3.6171 -3.5921 -3.5921 -3.5708 -3.5708 -3.5612 -3.5612 -3.5458 -3.5458 -3.5288 -3.5288 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 0.9999 0.9999 0.8073 0.8073 0.0188 0.0188 0.0016 0.0016 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 0.1504 0.1460 ( 10244 PWs) bands (ev): -24.9538 -24.9538 -24.9463 -24.9463 -24.8739 -24.8739 -24.8676 -24.8676 -23.8575 -23.8575 -23.8565 -23.8565 -23.8069 -23.8069 -23.8060 -23.8060 -15.6631 -15.6631 -15.6592 -15.6592 -15.6573 -15.6573 -15.6544 -15.6544 -8.8432 -8.8432 -8.8066 -8.8066 -8.7478 -8.7478 -8.6961 -8.6961 -5.6872 -5.6872 -5.6138 -5.6138 -5.5855 -5.5855 -5.5476 -5.5476 -5.2927 -5.2927 -5.2508 -5.2508 -5.2043 -5.2043 -5.1588 -5.1588 -5.0997 -5.0997 -5.0722 -5.0722 -5.0408 -5.0408 -5.0158 -5.0158 -4.9993 -4.9993 -4.9689 -4.9689 -4.9593 -4.9593 -4.9345 -4.9345 -4.7387 -4.7387 -4.7279 -4.7279 -4.7231 -4.7231 -4.7133 -4.7133 -3.8966 -3.8966 -3.8731 -3.8731 -3.8251 -3.8251 -3.7792 -3.7792 -3.6902 -3.6902 -3.6737 -3.6737 -3.6647 -3.6647 -3.6163 -3.6163 -3.6102 -3.6102 -3.5796 -3.5796 -3.5600 -3.5600 -3.5535 -3.5535 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 0.9998 0.9998 0.9930 0.9930 0.8287 0.8287 0.0070 0.0070 0.0021 0.0021 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 10231 PWs) bands (ev): -24.9656 -24.9656 -24.9415 -24.9415 -24.8667 -24.8667 -24.8473 -24.8473 -23.8567 -23.8567 -23.8529 -23.8529 -23.8083 -23.8083 -23.8052 -23.8052 -15.6596 -15.6596 -15.6476 -15.6476 -15.6417 -15.6417 -15.6338 -15.6338 -8.8831 -8.8831 -8.8015 -8.8015 -8.7586 -8.7586 -8.6238 -8.6238 -5.7915 -5.7915 -5.7616 -5.7616 -5.5897 -5.5897 -5.5594 -5.5594 -5.3974 -5.3974 -5.3800 -5.3800 -5.2571 -5.2571 -5.1898 -5.1898 -5.1442 -5.1442 -5.1312 -5.1312 -5.1093 -5.1093 -5.0033 -5.0033 -4.9753 -4.9753 -4.9381 -4.9381 -4.8767 -4.8767 -4.8558 -4.8558 -4.7818 -4.7818 -4.7309 -4.7309 -4.7296 -4.7296 -4.6174 -4.6174 -3.9754 -3.9754 -3.9549 -3.9549 -3.7896 -3.7896 -3.7657 -3.7657 -3.6940 -3.6940 -3.6739 -3.6739 -3.6519 -3.6519 -3.6373 -3.6373 -3.6114 -3.6114 -3.5923 -3.5923 -3.5487 -3.5487 -3.5213 -3.5213 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 0.9122 0.9122 0.6418 0.6418 0.0091 0.0091 0.0021 0.0021 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1460 ( 10237 PWs) bands (ev): -24.9568 -24.9568 -24.9438 -24.9438 -24.8661 -24.8661 -24.8555 -24.8555 -23.8552 -23.8552 -23.8532 -23.8532 -23.8076 -23.8076 -23.8060 -23.8060 -15.6567 -15.6567 -15.6507 -15.6507 -15.6397 -15.6397 -15.6358 -15.6358 -8.8619 -8.8619 -8.8136 -8.8136 -8.7419 -8.7419 -8.6671 -8.6671 -5.7296 -5.7296 -5.6762 -5.6762 -5.6180 -5.6180 -5.5269 -5.5269 -5.3956 -5.3956 -5.3886 -5.3886 -5.2420 -5.2420 -5.2163 -5.2163 -5.1497 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1504-0.0000 ( 10230 PWs) bands (ev): -24.9571 -24.9571 -24.9443 -24.9443 -24.8655 -24.8655 -24.8551 -24.8551 -23.8558 -23.8558 -23.8538 -23.8538 -23.8070 -23.8070 -23.8055 -23.8055 -15.6552 -15.6552 -15.6462 -15.6462 -15.6442 -15.6442 -15.6373 -15.6373 -8.8635 -8.8635 -8.8193 -8.8193 -8.7336 -8.7336 -8.6631 -8.6631 -5.7370 -5.7370 -5.6855 -5.6855 -5.6264 -5.6264 -5.6054 -5.6054 -5.3517 -5.3517 -5.3049 -5.3049 -5.2494 -5.2494 -5.2228 -5.2228 -5.1874 -5.1874 -5.1702 -5.1702 -5.0612 -5.0612 -5.0285 -5.0285 -5.0078 -5.0078 -4.9864 -4.9864 -4.8772 -4.8772 -4.8545 -4.8545 -4.7524 -4.7524 -4.7454 -4.7454 -4.7005 -4.7005 -4.6712 -4.6712 -3.9329 -3.9329 -3.9052 -3.9052 -3.8175 -3.8175 -3.7844 -3.7844 -3.7660 -3.7660 -3.6965 -3.6965 -3.6449 -3.6449 -3.6152 -3.6152 -3.5941 -3.5941 -3.5833 -3.5833 -3.5588 -3.5588 -3.5120 -3.5120 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 0.9878 0.9878 0.8762 0.8762 0.6480 0.6480 0.0110 0.0110 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1504 0.1460 ( 10231 PWs) bands (ev): -24.9500 -24.9500 -24.9429 -24.9429 -24.8680 -24.8680 -24.8622 -24.8622 -23.8547 -23.8547 -23.8537 -23.8537 -23.8066 -23.8066 -23.8058 -23.8058 -15.6526 -15.6526 -15.6469 -15.6469 -15.6442 -15.6442 -15.6394 -15.6394 -8.8401 -8.8401 -8.8007 -8.8007 -8.7539 -8.7539 -8.7018 -8.7018 -5.6853 -5.6853 -5.6400 -5.6400 -5.5844 -5.5844 -5.5431 -5.5431 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0.9750 0.9750 0.8594 0.8594 0.3700 0.3700 0.0122 0.0122 0.0062 0.0062 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 10230 PWs) bands (ev): -24.9553 -24.9553 -24.9341 -24.9341 -24.8537 -24.8537 -24.8362 -24.8362 -23.8499 -23.8499 -23.8469 -23.8469 -23.8077 -23.8077 -23.8051 -23.8051 -15.6384 -15.6384 -15.6207 -15.6207 -15.6119 -15.6119 -15.5959 -15.5959 -8.8713 -8.8713 -8.7913 -8.7913 -8.7642 -8.7642 -8.6495 -8.6495 -5.7441 -5.7441 -5.7230 -5.7230 -5.6914 -5.6914 -5.6602 -5.6602 -5.5975 -5.5975 -5.5325 -5.5325 -5.4597 -5.4597 -5.4082 -5.4082 -5.2676 -5.2676 -5.2438 -5.2438 -5.0510 -5.0510 -5.0232 -5.0232 -4.9566 -4.9566 -4.9176 -4.9176 -4.8792 -4.8792 -4.8442 -4.8442 -4.8413 -4.8413 -4.7734 -4.7734 -4.7225 -4.7225 -4.6308 -4.6308 -3.9402 -3.9402 -3.8078 -3.8078 -3.7813 -3.7813 -3.7374 -3.7374 -3.7310 -3.7310 -3.7181 -3.7181 -3.7100 -3.7100 -3.6980 -3.6980 -3.6428 -3.6428 -3.6375 -3.6375 -3.5670 -3.5670 -3.5647 -3.5647 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 0.9754 0.9754 0.8498 0.8498 0.1837 0.1837 0.1232 0.1232 0.0515 0.0515 0.0292 0.0292 0.0122 0.0122 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1460 ( 10252 PWs) bands (ev): -24.9474 -24.9474 -24.9361 -24.9361 -24.8532 -24.8532 -24.8437 -24.8437 -23.8486 -23.8486 -23.8471 -23.8471 -23.8070 -23.8070 -23.8058 -23.8058 -15.6340 -15.6340 -15.6252 -15.6252 -15.6079 -15.6079 -15.5999 -15.5999 -8.8495 -8.8495 -8.7972 -8.7972 -8.7582 -8.7582 -8.6885 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.7816 0.7816 0.4885 0.4885 0.1457 0.1457 0.0729 0.0729 0.0037 0.0037 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1504-0.0000 ( 10257 PWs) bands (ev): -24.9477 -24.9477 -24.9365 -24.9365 -24.8527 -24.8527 -24.8433 -24.8433 -23.8492 -23.8492 -23.8477 -23.8477 -23.8066 -23.8066 -23.8053 -23.8053 -15.6318 -15.6318 -15.6186 -15.6186 -15.6145 -15.6145 -15.6021 -15.6021 -8.8547 -8.8547 -8.8147 -8.8147 -8.7378 -8.7378 -8.6809 -8.6809 -5.7400 -5.7400 -5.6992 -5.6992 -5.6914 -5.6914 -5.6752 -5.6752 -5.5058 -5.5058 -5.4789 -5.4789 -5.4281 -5.4281 -5.3705 -5.3705 -5.3456 -5.3456 -5.1922 -5.1922 -5.1153 -5.1153 -5.0594 -5.0594 -4.9968 -4.9968 -4.9916 -4.9916 -4.8623 -4.8623 -4.8550 -4.8550 -4.7935 -4.7935 -4.7886 -4.7886 -4.7069 -4.7069 -4.6862 -4.6862 -3.9472 -3.9472 -3.8662 -3.8662 -3.7792 -3.7792 -3.7529 -3.7529 -3.7259 -3.7259 -3.7122 -3.7122 -3.6947 -3.6947 -3.6790 -3.6790 -3.6604 -3.6604 -3.6356 -3.6356 -3.5550 -3.5550 -3.5084 -3.5084 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 0.9997 0.9997 0.8290 0.8290 0.4125 0.4125 0.0876 0.0876 0.0340 0.0340 0.0096 0.0096 0.0030 0.0030 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1504 0.1460 ( 10238 PWs) bands (ev): -24.9414 -24.9414 -24.9353 -24.9353 -24.8549 -24.8549 -24.8497 -24.8497 -23.8482 -23.8482 -23.8475 -23.8475 -23.8062 -23.8062 -23.8056 -23.8056 -15.6277 -15.6277 -15.6188 -15.6188 -15.6146 -15.6146 -15.6061 -15.6061 -8.8323 -8.8323 -8.7901 -8.7901 -8.7662 -8.7662 -8.7161 -8.7161 -5.7253 -5.7253 -5.7131 -5.7131 -5.6268 -5.6268 -5.5873 -5.5873 -5.5380 -5.5380 -5.5094 -5.5094 -5.4313 -5.4313 -5.4026 -5.4026 -5.1654 -5.1654 -5.1466 -5.1466 -5.1043 -5.1043 -5.0671 -5.0671 -5.0420 -5.0420 -4.9777 -4.9777 -4.9474 -4.9474 -4.9351 -4.9351 -4.8575 -4.8575 -4.7709 -4.7709 -4.7544 -4.7544 -4.7061 -4.7061 -3.9289 -3.9289 -3.8553 -3.8553 -3.8447 -3.8447 -3.7846 -3.7846 -3.7227 -3.7227 -3.7143 -3.7143 -3.6828 -3.6828 -3.6735 -3.6735 -3.6157 -3.6157 -3.5846 -3.5846 -3.5556 -3.5556 -3.5210 -3.5210 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 0.9992 0.9992 0.9983 0.9983 0.8778 0.8778 0.0707 0.0707 0.0394 0.0394 0.0040 0.0040 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 10254 PWs) bands (ev): -24.9472 -24.9472 -24.9282 -24.9282 -24.8432 -24.8432 -24.8272 -24.8272 -23.8445 -23.8445 -23.8421 -23.8421 -23.8073 -23.8073 -23.8051 -23.8051 -15.6204 -15.6204 -15.5986 -15.5986 -15.5886 -15.5886 -15.5652 -15.5652 -8.8617 -8.8617 -8.7995 -8.7995 -8.7529 -8.7529 -8.6702 -8.6702 -5.8859 -5.8859 -5.8587 -5.8587 -5.7906 -5.7906 -5.7436 -5.7436 -5.6014 -5.6014 -5.5276 -5.5276 -5.5110 -5.5110 -5.4697 -5.4697 -5.3786 -5.3786 -5.3677 -5.3677 -5.0038 -5.0038 -4.9808 -4.9808 -4.9365 -4.9365 -4.8879 -4.8879 -4.8667 -4.8667 -4.8599 -4.8599 -4.8342 -4.8342 -4.8277 -4.8277 -4.7564 -4.7564 -4.6312 -4.6312 -4.1347 -4.1347 -3.8796 -3.8796 -3.8088 -3.8088 -3.7926 -3.7926 -3.7826 -3.7826 -3.7601 -3.7601 -3.7460 -3.7460 -3.6554 -3.6554 -3.6321 -3.6321 -3.5761 -3.5761 -3.5115 -3.5115 -3.4851 -3.4851 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 0.9999 0.9999 0.9770 0.9770 0.9282 0.9282 0.8619 0.8619 0.5429 0.5429 0.2962 0.2962 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1460 ( 10266 PWs) bands (ev): -24.9400 -24.9400 -24.9299 -24.9299 -24.8427 -24.8427 -24.8342 -24.8342 -23.8433 -23.8433 -23.8422 -23.8422 -23.8067 -23.8067 -23.8057 -23.8057 -15.6150 -15.6150 -15.6041 -15.6041 -15.5828 -15.5828 -15.5710 -15.5710 -8.8400 -8.8400 -8.7893 -8.7893 -8.7664 -8.7664 -8.7054 -8.7054 -5.8546 -5.8546 -5.8248 -5.8248 -5.7868 -5.7868 -5.6698 -5.6698 -5.6503 -5.6503 -5.6041 -5.6041 -5.5249 -5.5249 -5.4281 -5.4281 -5.2835 -5.2835 -5.1899 -5.1899 -5.0555 -5.0555 -5.0250 -5.0250 -5.0103 -5.0103 -4.9490 -4.9490 -4.9299 -4.9299 -4.8842 -4.8842 -4.8552 -4.8552 -4.8082 -4.8082 -4.7662 -4.7662 -4.6898 -4.6898 -4.0514 -4.0514 -3.8804 -3.8804 -3.8604 -3.8604 -3.8240 -3.8240 -3.7706 -3.7706 -3.7179 -3.7179 -3.6923 -3.6923 -3.6450 -3.6450 -3.6384 -3.6384 -3.5607 -3.5607 -3.5363 -3.5363 -3.5088 -3.5088 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 0.9999 0.9999 0.9995 0.9995 0.9924 0.9924 0.7205 0.7205 0.0509 0.0509 0.0081 0.0081 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1504-0.0000 ( 10243 PWs) bands (ev): -24.9403 -24.9403 -24.9303 -24.9303 -24.8423 -24.8423 -24.8338 -24.8338 -23.8439 -23.8439 -23.8427 -23.8427 -23.8063 -23.8063 -23.8052 -23.8052 -15.6125 -15.6125 -15.5966 -15.5966 -15.5903 -15.5903 -15.5736 -15.5736 -8.8470 -8.8470 -8.8152 -8.8152 -8.7380 -8.7380 -8.6961 -8.6961 -5.8210 -5.8210 -5.7810 -5.7810 -5.7543 -5.7543 -5.7193 -5.7193 -5.6764 -5.6764 -5.5770 -5.5770 -5.5149 -5.5149 -5.4434 -5.4434 -5.3508 -5.3508 -5.2467 -5.2467 -5.1157 -5.1157 -5.0737 -5.0737 -5.0305 -5.0305 -4.9693 -4.9693 -4.8667 -4.8667 -4.8624 -4.8624 -4.8491 -4.8491 -4.7739 -4.7739 -4.7199 -4.7199 -4.6790 -4.6790 -4.0345 -4.0345 -3.8719 -3.8719 -3.8045 -3.8045 -3.7789 -3.7789 -3.7592 -3.7592 -3.7325 -3.7325 -3.6583 -3.6583 -3.6519 -3.6519 -3.6422 -3.6422 -3.6138 -3.6138 -3.5873 -3.5873 -3.5182 -3.5182 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 0.9998 0.9998 0.9688 0.9688 0.8258 0.8258 0.5265 0.5265 0.1356 0.1356 0.0007 0.0007 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1504 0.1460 ( 10264 PWs) bands (ev): -24.9346 -24.9346 -24.9293 -24.9293 -24.8442 -24.8442 -24.8396 -24.8396 -23.8430 -23.8430 -23.8424 -23.8424 -23.8060 -23.8060 -23.8055 -23.8055 -15.6071 -15.6071 -15.5960 -15.5960 -15.5908 -15.5908 -15.5793 -15.5793 -8.8247 -8.8247 -8.7894 -8.7894 -8.7694 -8.7694 -8.7292 -8.7292 -5.7907 -5.7907 -5.7659 -5.7659 -5.7348 -5.7348 -5.6793 -5.6793 -5.6390 -5.6390 -5.5870 -5.5870 -5.5439 -5.5439 -5.4954 -5.4954 -5.2118 -5.2118 -5.1687 -5.1687 -5.1242 -5.1242 -5.0608 -5.0608 -5.0433 -5.0433 -4.9713 -4.9713 -4.9632 -4.9632 -4.9123 -4.9123 -4.8689 -4.8689 -4.8257 -4.8257 -4.7764 -4.7764 -4.7338 -4.7338 -3.9661 -3.9661 -3.8491 -3.8491 -3.8194 -3.8194 -3.7577 -3.7577 -3.7362 -3.7362 -3.7061 -3.7061 -3.7009 -3.7009 -3.6748 -3.6748 -3.6320 -3.6320 -3.6008 -3.6008 -3.5922 -3.5922 -3.5392 -3.5392 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 0.9988 0.9988 0.9893 0.9893 0.4992 0.4992 0.1704 0.1704 0.0219 0.0219 0.0151 0.0151 0.0022 0.0022 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.7577 ev ! total energy = -473.62232430 Ry Harris-Foulkes estimate = -473.62232430 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -298.70893065 Ry hartree contribution = 180.45061834 Ry xc contribution = -98.36591730 Ry ewald contribution = -256.99559098 Ry smearing contrib. (-TS) = -0.00250371 Ry convergence has been achieved in 15 iterations Writing output data file HNF2.save init_run : 1.85s CPU 1.95s WALL ( 1 calls) electrons : 50.81s CPU 51.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.32s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.61s CPU 43.41s WALL ( 15 calls) sum_band : 7.73s CPU 7.85s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.10s WALL ( 16 calls) newd : 0.20s CPU 0.22s WALL ( 16 calls) mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 496 calls) cegterg : 41.71s CPU 42.43s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.30s WALL ( 240 calls) addusdens : 0.16s CPU 0.17s WALL ( 15 calls) Called by *egterg: h_psi : 29.08s CPU 29.79s WALL ( 560 calls) s_psi : 1.63s CPU 1.57s WALL ( 560 calls) g_psi : 0.06s CPU 0.05s WALL ( 304 calls) cdiaghg : 6.92s CPU 6.99s WALL ( 544 calls) cegterg:over : 1.85s CPU 1.83s WALL ( 304 calls) cegterg:upda : 0.89s CPU 0.89s WALL ( 304 calls) cegterg:last : 0.61s CPU 0.64s WALL ( 240 calls) cdiaghg:chol : 0.30s CPU 0.32s WALL ( 544 calls) cdiaghg:inve : 0.18s CPU 0.17s WALL ( 544 calls) cdiaghg:para : 0.41s CPU 0.40s WALL ( 1088 calls) Called by h_psi: h_psi:vloc : 25.68s CPU 26.28s WALL ( 560 calls) h_psi:vnl : 3.28s CPU 3.39s WALL ( 560 calls) add_vuspsi : 1.38s CPU 1.39s WALL ( 560 calls) General routines calbec : 2.78s CPU 2.88s WALL ( 800 calls) fft : 0.33s CPU 0.27s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 30.01s CPU 30.68s WALL ( 249636 calls) interpolate : 0.12s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 21.38s CPU 22.05s WALL ( 250240 calls) PWSCF : 0m56.62s CPU 1m 1.20s WALL This run was terminated on: 17:12:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=