Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:29:53 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 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 27 24 6 1575 1324 190 Max 28 25 7 1586 1347 201 Sum 1945 1759 499 113619 95981 14173 bravais-lattice index = 14 lattice parameter (alat) = 11.2647 a.u. unit-cell volume = 2007.9225 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 224.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.264657 celldm(2)= 1.000000 celldm(3)= 1.622043 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.622043 ) 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 0.616506 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Zr 4.00 91.22400 Zr( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2055021), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2055021), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2055021), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2055021), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2055021), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2055021), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2055021), wk = 0.0185185 k( 15) = ( -0.1666667 -0.2886751 0.2055021), wk = 0.0555556 k( 16) = ( -0.1666667 -0.4811252 0.2055021), wk = 0.1111111 k( 17) = ( -0.3333333 -0.5773503 0.2055021), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 113619 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 95981 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 356, 60) NL pseudopotentials 0.64 Mb ( 178, 236) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1579) G-vector shells 0.01 Mb ( 803) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 356, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.43 Mb ( 236, 2, 60) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.99563, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 34.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.8 total cpu time spent up to now is 7.7 secs total energy = -226.06975015 Ry Harris-Foulkes estimate = -227.81280115 Ry estimated scf accuracy < 2.08217649 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 6.9 total cpu time spent up to now is 18.7 secs total energy = -220.92147104 Ry Harris-Foulkes estimate = -236.29850516 Ry estimated scf accuracy < 95.72944592 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-03, avg # of iterations = 7.2 total cpu time spent up to now is 28.0 secs total energy = -227.51144204 Ry Harris-Foulkes estimate = -227.54538278 Ry estimated scf accuracy < 0.43089824 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 2.2 total cpu time spent up to now is 32.2 secs total energy = -227.44984748 Ry Harris-Foulkes estimate = -227.53563835 Ry estimated scf accuracy < 0.43244285 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 1.3 total cpu time spent up to now is 36.3 secs total energy = -227.45357368 Ry Harris-Foulkes estimate = -227.46928376 Ry estimated scf accuracy < 0.08744673 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 3.9 total cpu time spent up to now is 41.1 secs total energy = -227.46497279 Ry Harris-Foulkes estimate = -227.46560530 Ry estimated scf accuracy < 0.00233354 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 5.8 total cpu time spent up to now is 49.6 secs total energy = -227.47356234 Ry Harris-Foulkes estimate = -227.47582201 Ry estimated scf accuracy < 0.00785005 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 4.6 total cpu time spent up to now is 56.4 secs total energy = -227.47375339 Ry Harris-Foulkes estimate = -227.47615023 Ry estimated scf accuracy < 0.01962282 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-06, avg # of iterations = 3.2 total cpu time spent up to now is 61.2 secs total energy = -227.47504555 Ry Harris-Foulkes estimate = -227.47507473 Ry estimated scf accuracy < 0.00019457 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 4.7 total cpu time spent up to now is 67.7 secs total energy = -227.47512145 Ry Harris-Foulkes estimate = -227.47513286 Ry estimated scf accuracy < 0.00042926 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 71.5 secs total energy = -227.47507650 Ry Harris-Foulkes estimate = -227.47512375 Ry estimated scf accuracy < 0.00033029 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 75.3 secs total energy = -227.47509737 Ry Harris-Foulkes estimate = -227.47509755 Ry estimated scf accuracy < 0.00000289 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 4.9 total cpu time spent up to now is 82.8 secs total energy = -227.47510044 Ry Harris-Foulkes estimate = -227.47510040 Ry estimated scf accuracy < 0.00000589 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 1.0 total cpu time spent up to now is 86.6 secs total energy = -227.47510185 Ry Harris-Foulkes estimate = -227.47510045 Ry estimated scf accuracy < 0.00000563 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 91.6 secs total energy = -227.47510906 Ry Harris-Foulkes estimate = -227.47510287 Ry estimated scf accuracy < 0.00003547 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 4.0 total cpu time spent up to now is 99.4 secs total energy = -227.47512566 Ry Harris-Foulkes estimate = -227.47511175 Ry estimated scf accuracy < 0.00015330 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 4.4 total cpu time spent up to now is 106.0 secs total energy = -227.47508290 Ry Harris-Foulkes estimate = -227.47512864 Ry estimated scf accuracy < 0.00036889 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 6.0 total cpu time spent up to now is 114.6 secs total energy = -227.47509902 Ry Harris-Foulkes estimate = -227.47510015 Ry estimated scf accuracy < 0.00001083 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-09, avg # of iterations = 2.9 total cpu time spent up to now is 119.1 secs total energy = -227.47509936 Ry Harris-Foulkes estimate = -227.47509941 Ry estimated scf accuracy < 0.00000125 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 2.9 total cpu time spent up to now is 123.7 secs total energy = -227.47509940 Ry Harris-Foulkes estimate = -227.47509947 Ry estimated scf accuracy < 0.00000042 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-10, avg # of iterations = 4.2 total cpu time spent up to now is 129.4 secs total energy = -227.47509953 Ry Harris-Foulkes estimate = -227.47509955 Ry estimated scf accuracy < 0.00000014 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 1.2 total cpu time spent up to now is 133.7 secs total energy = -227.47509953 Ry Harris-Foulkes estimate = -227.47509954 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-11, avg # of iterations = 1.1 total cpu time spent up to now is 138.0 secs total energy = -227.47509953 Ry Harris-Foulkes estimate = -227.47509954 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 3.9 total cpu time spent up to now is 143.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11981 PWs) bands (ev): -13.7705 -13.7705 -13.7192 -13.7192 -13.1145 -13.1145 -13.1142 -13.1142 -13.1044 -13.1044 -13.1036 -13.1036 -3.4531 -3.4531 -2.5192 -2.5192 -2.4680 -2.4680 -2.4336 -2.4336 -2.3297 -2.3297 -2.1844 -2.1844 -2.1455 -2.1455 -2.1189 -2.1189 -1.9454 -1.9454 -1.8533 -1.8533 -1.8359 -1.8359 -1.7916 -1.7916 -1.7859 -1.7859 -1.6807 -1.6807 -0.3053 -0.3053 -0.2065 -0.2065 -0.1572 -0.1572 -0.0561 -0.0561 0.0373 0.0373 0.6368 0.6368 0.6868 0.6868 0.8722 0.8722 0.9367 0.9367 1.9385 1.9385 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 0.9313 0.9313 0.0139 0.0139 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 0.2055 ( 12011 PWs) bands (ev): -13.7671 -13.7671 -13.7227 -13.7227 -13.1145 -13.1145 -13.1142 -13.1142 -13.1044 -13.1044 -13.1036 -13.1036 -3.4158 -3.4158 -2.5133 -2.5133 -2.4561 -2.4561 -2.4221 -2.4221 -2.3938 -2.3938 -2.1955 -2.1955 -2.1581 -2.1581 -2.1265 -2.1265 -1.9374 -1.9374 -1.8693 -1.8693 -1.8528 -1.8528 -1.7781 -1.7781 -1.7707 -1.7707 -1.7062 -1.7062 -0.2691 -0.2691 -0.1983 -0.1983 -0.1562 -0.1562 -0.0573 -0.0573 0.0362 0.0362 0.6341 0.6341 0.6836 0.6836 0.8676 0.8676 0.9326 0.9326 1.9514 1.9514 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 0.9368 0.9368 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 11986 PWs) bands (ev): -13.7233 -13.7233 -13.6762 -13.6762 -13.1450 -13.1450 -13.1420 -13.1420 -13.1334 -13.1334 -13.1253 -13.1253 -3.3670 -3.3670 -2.7519 -2.7519 -2.5548 -2.5548 -2.5359 -2.5359 -2.4198 -2.4198 -2.1678 -2.1678 -2.1204 -2.1204 -2.0612 -2.0612 -1.9190 -1.9190 -1.8324 -1.8324 -1.6704 -1.6704 -1.5925 -1.5925 -1.4941 -1.4941 -1.3608 -1.3608 -0.4472 -0.4472 -0.3797 -0.3797 -0.2571 -0.2571 -0.2041 -0.2041 -0.0853 -0.0853 0.4225 0.4225 0.4455 0.4455 1.1398 1.1398 1.2032 1.2032 1.9453 1.9453 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 0.9914 0.9914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2055 ( 11994 PWs) bands (ev): -13.7200 -13.7200 -13.6796 -13.6796 -13.1457 -13.1457 -13.1414 -13.1414 -13.1338 -13.1338 -13.1249 -13.1249 -3.3322 -3.3322 -2.7506 -2.7506 -2.5544 -2.5544 -2.5281 -2.5281 -2.4487 -2.4487 -2.2020 -2.2020 -2.1402 -2.1402 -2.0691 -2.0691 -1.9128 -1.9128 -1.8225 -1.8225 -1.6619 -1.6619 -1.6008 -1.6008 -1.4927 -1.4927 -1.3718 -1.3718 -0.4471 -0.4471 -0.3805 -0.3805 -0.2422 -0.2422 -0.1776 -0.1776 -0.0855 -0.0855 0.4191 0.4191 0.4405 0.4405 1.1395 1.1395 1.2006 1.2006 1.9551 1.9551 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 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 11986 PWs) bands (ev): -13.5944 -13.5944 -13.5587 -13.5587 -13.2502 -13.2502 -13.2465 -13.2465 -13.1744 -13.1744 -13.1594 -13.1594 -3.1691 -3.1691 -2.9449 -2.9449 -2.7017 -2.7017 -2.5062 -2.5062 -2.3582 -2.3582 -2.2121 -2.2121 -2.1385 -2.1385 -2.0546 -2.0546 -2.0018 -2.0018 -1.8027 -1.8027 -1.2033 -1.2033 -1.1863 -1.1863 -1.0730 -1.0730 -1.0273 -1.0273 -0.9130 -0.9130 -0.8839 -0.8839 -0.3909 -0.3909 -0.3154 -0.3154 -0.1340 -0.1340 0.1265 0.1265 0.2362 0.2362 1.3975 1.3975 1.5982 1.5982 1.9438 1.9438 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2055 ( 11986 PWs) bands (ev): -13.5915 -13.5915 -13.5617 -13.5617 -13.2494 -13.2494 -13.2474 -13.2474 -13.1752 -13.1752 -13.1585 -13.1585 -3.1469 -3.1469 -2.9383 -2.9383 -2.7118 -2.7118 -2.5031 -2.5031 -2.3869 -2.3869 -2.2207 -2.2207 -2.1392 -2.1392 -2.0912 -2.0912 -1.9761 -1.9761 -1.7869 -1.7869 -1.2042 -1.2042 -1.1855 -1.1855 -1.0678 -1.0678 -1.0294 -1.0294 -0.9093 -0.9093 -0.8925 -0.8925 -0.3890 -0.3890 -0.3171 -0.3171 -0.1136 -0.1136 0.1297 0.1297 0.2276 0.2276 1.4038 1.4038 1.5964 1.5964 1.9465 1.9465 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12026 PWs) bands (ev): -13.4383 -13.4383 -13.4058 -13.4058 -13.3988 -13.3988 -13.3935 -13.3935 -13.1922 -13.1922 -13.1747 -13.1747 -3.1192 -3.1192 -2.9094 -2.9094 -2.7656 -2.7656 -2.4381 -2.4381 -2.3128 -2.3128 -2.2143 -2.2143 -2.1289 -2.1289 -1.9525 -1.9525 -1.8857 -1.8857 -1.7294 -1.7294 -1.6453 -1.6453 -1.5258 -1.5258 -0.8681 -0.8681 -0.8166 -0.8166 -0.7191 -0.7191 -0.5844 -0.5844 -0.5634 -0.5634 -0.5011 -0.5011 -0.1892 -0.1892 0.0202 0.0202 0.1602 0.1602 1.4879 1.4879 1.8080 1.8080 1.9372 1.9372 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 0.0473 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2055 ( 11968 PWs) bands (ev): -13.4359 -13.4359 -13.4082 -13.4082 -13.3976 -13.3976 -13.3947 -13.3947 -13.1931 -13.1931 -13.1737 -13.1737 -3.1143 -3.1143 -2.8937 -2.8937 -2.7763 -2.7763 -2.4425 -2.4425 -2.3517 -2.3517 -2.1794 -2.1794 -2.1553 -2.1553 -1.9421 -1.9421 -1.8637 -1.8637 -1.7493 -1.7493 -1.6397 -1.6397 -1.5122 -1.5122 -0.8752 -0.8752 -0.8148 -0.8148 -0.7233 -0.7233 -0.5819 -0.5819 -0.5600 -0.5600 -0.5053 -0.5053 -0.1911 -0.1911 0.0400 0.0400 0.1502 0.1502 1.4972 1.4972 1.8079 1.8079 1.9260 1.9260 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 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 11983 PWs) bands (ev): -13.6353 -13.6353 -13.5960 -13.5960 -13.1918 -13.1918 -13.1886 -13.1886 -13.1871 -13.1871 -13.1753 -13.1753 -3.2152 -3.2152 -2.8649 -2.8649 -2.6053 -2.6053 -2.5571 -2.5571 -2.5020 -2.5020 -2.1703 -2.1703 -2.1533 -2.1533 -2.1138 -2.1138 -1.9237 -1.9237 -1.8635 -1.8635 -1.2722 -1.2722 -1.2505 -1.2505 -1.1141 -1.1141 -1.0414 -1.0414 -0.9107 -0.9107 -0.8324 -0.8324 -0.2988 -0.2988 -0.2180 -0.2180 -0.1716 -0.1716 0.1910 0.1910 0.2894 0.2894 1.3608 1.3608 1.4783 1.4783 1.9353 1.9353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2055 ( 11987 PWs) bands (ev): -13.6321 -13.6321 -13.5993 -13.5993 -13.1924 -13.1924 -13.1885 -13.1885 -13.1864 -13.1864 -13.1754 -13.1754 -3.1852 -3.1852 -2.8643 -2.8643 -2.5997 -2.5997 -2.5592 -2.5592 -2.5161 -2.5161 -2.1918 -2.1918 -2.1748 -2.1748 -2.1373 -2.1373 -1.9066 -1.9066 -1.8525 -1.8525 -1.2775 -1.2775 -1.2491 -1.2491 -1.1104 -1.1104 -1.0503 -1.0503 -0.9105 -0.9105 -0.8326 -0.8326 -0.2940 -0.2940 -0.2193 -0.2193 -0.1463 -0.1463 0.1888 0.1888 0.2878 0.2878 1.3619 1.3619 1.4772 1.4772 1.9465 1.9465 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 11988 PWs) bands (ev): -13.4856 -13.4856 -13.4587 -13.4587 -13.3157 -13.3157 -13.3048 -13.3048 -13.2267 -13.2267 -13.2123 -13.2123 -3.0272 -3.0272 -2.9049 -2.9049 -2.6445 -2.6445 -2.4987 -2.4987 -2.3315 -2.3315 -2.2363 -2.2363 -2.1389 -2.1389 -2.0601 -2.0601 -2.0124 -2.0124 -1.8711 -1.8711 -1.6070 -1.6070 -1.4591 -1.4591 -0.9306 -0.9306 -0.8019 -0.8019 -0.6486 -0.6486 -0.6218 -0.6218 -0.4330 -0.4330 -0.4142 -0.4142 -0.1551 -0.1551 0.0177 0.0177 0.1363 0.1363 1.5531 1.5531 1.7168 1.7168 1.8984 1.8984 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 0.9999 0.9999 0.0564 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2055 ( 11986 PWs) bands (ev): -13.4827 -13.4827 -13.4616 -13.4616 -13.3136 -13.3136 -13.3069 -13.3069 -13.2268 -13.2268 -13.2122 -13.2122 -3.0147 -3.0147 -2.8942 -2.8942 -2.6571 -2.6571 -2.4984 -2.4984 -2.3368 -2.3368 -2.2322 -2.2322 -2.1400 -2.1400 -2.0878 -2.0878 -2.0006 -2.0006 -1.8737 -1.8737 -1.6046 -1.6046 -1.4603 -1.4603 -0.9339 -0.9339 -0.8010 -0.8010 -0.6542 -0.6542 -0.6197 -0.6197 -0.4281 -0.4281 -0.4169 -0.4169 -0.1541 -0.1541 0.0318 0.0318 0.1361 0.1361 1.5559 1.5559 1.7185 1.7185 1.8993 1.8993 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 0.9999 0.9999 0.0206 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 11961 PWs) bands (ev): -13.3571 -13.3571 -13.3566 -13.3566 -13.3348 -13.3348 -13.3347 -13.3347 -13.3220 -13.3220 -13.3091 -13.3091 -2.8622 -2.8622 -2.8598 -2.8598 -2.5895 -2.5895 -2.3207 -2.3207 -2.3092 -2.3092 -2.2857 -2.2857 -2.1664 -2.1664 -2.1568 -2.1568 -2.0354 -2.0354 -1.9461 -1.9461 -1.9372 -1.9372 -1.7371 -1.7371 -0.8276 -0.8276 -0.5556 -0.5556 -0.4871 -0.4871 -0.4735 -0.4735 -0.4377 -0.4377 -0.4331 -0.4331 -0.1736 -0.1736 -0.0110 -0.0110 0.0204 0.0204 1.6932 1.6932 1.7317 1.7317 1.8348 1.8348 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 0.3292 0.3292 0.0467 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2055 ( 11964 PWs) bands (ev): -13.3547 -13.3547 -13.3543 -13.3543 -13.3372 -13.3372 -13.3371 -13.3371 -13.3226 -13.3226 -13.3084 -13.3084 -2.8553 -2.8553 -2.8532 -2.8532 -2.5947 -2.5947 -2.3195 -2.3195 -2.3084 -2.3084 -2.2869 -2.2869 -2.1514 -2.1514 -2.1418 -2.1418 -2.0272 -2.0272 -1.9765 -1.9765 -1.9679 -1.9679 -1.7338 -1.7338 -0.8292 -0.8292 -0.5537 -0.5537 -0.4933 -0.4933 -0.4794 -0.4794 -0.4318 -0.4318 -0.4277 -0.4277 -0.1809 -0.1809 -0.0003 -0.0003 0.0312 0.0312 1.6947 1.6947 1.7374 1.7374 1.8320 1.8320 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 0.1823 0.1823 0.0216 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.2055 ( 11987 PWs) bands (ev): -13.6323 -13.6323 -13.5990 -13.5990 -13.1930 -13.1930 -13.1897 -13.1897 -13.1858 -13.1858 -13.1742 -13.1742 -3.1877 -3.1877 -2.8685 -2.8685 -2.6084 -2.6084 -2.5524 -2.5524 -2.5147 -2.5147 -2.1983 -2.1983 -2.1831 -2.1831 -2.1314 -2.1314 -1.8970 -1.8970 -1.8398 -1.8398 -1.2767 -1.2767 -1.2481 -1.2481 -1.1118 -1.1118 -1.0453 -1.0453 -0.9054 -0.9054 -0.8341 -0.8341 -0.2997 -0.2997 -0.2180 -0.2180 -0.1452 -0.1452 0.1861 0.1861 0.2843 0.2843 1.3630 1.3630 1.4814 1.4814 1.9250 1.9250 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.2055 ( 11986 PWs) bands (ev): -13.4835 -13.4835 -13.4609 -13.4609 -13.3156 -13.3156 -13.3049 -13.3049 -13.2280 -13.2280 -13.2110 -13.2110 -3.0207 -3.0207 -2.9006 -2.9006 -2.6622 -2.6622 -2.4989 -2.4989 -2.3500 -2.3500 -2.2462 -2.2462 -2.1342 -2.1342 -2.0843 -2.0843 -1.9787 -1.9787 -1.8523 -1.8523 -1.5935 -1.5935 -1.4523 -1.4523 -0.9351 -0.9351 -0.7988 -0.7988 -0.6562 -0.6562 -0.6179 -0.6179 -0.4345 -0.4345 -0.4148 -0.4148 -0.1534 -0.1534 0.0259 0.0259 0.1294 0.1294 1.5596 1.5596 1.7198 1.7198 1.8727 1.8727 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 0.9999 0.9999 0.0315 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.2055 ( 11964 PWs) bands (ev): -13.3563 -13.3563 -13.3559 -13.3559 -13.3357 -13.3357 -13.3355 -13.3355 -13.3243 -13.3243 -13.3068 -13.3068 -2.8655 -2.8655 -2.8632 -2.8632 -2.6204 -2.6204 -2.3190 -2.3190 -2.3070 -2.3070 -2.2642 -2.2642 -2.1800 -2.1800 -2.1707 -2.1707 -2.0369 -2.0369 -1.9263 -1.9263 -1.9154 -1.9154 -1.7096 -1.7096 -0.8301 -0.8301 -0.5525 -0.5525 -0.4929 -0.4929 -0.4793 -0.4793 -0.4344 -0.4344 -0.4301 -0.4301 -0.1816 -0.1816 -0.0083 -0.0083 0.0240 0.0240 1.6930 1.6930 1.7393 1.7393 1.8050 1.8050 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 0.2877 0.2877 0.0363 0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.0207 ev ! total energy = -227.47509954 Ry Harris-Foulkes estimate = -227.47509954 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -69.87780165 Ry hartree contribution = 53.16061356 Ry xc contribution = -76.61490266 Ry ewald contribution = -134.14277277 Ry smearing contrib. (-TS) = -0.00023601 Ry convergence has been achieved in 24 iterations Writing output data file ZrCl3.save init_run : 2.19s CPU 2.31s WALL ( 1 calls) electrons : 137.83s CPU 139.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.03s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 117.49s CPU 118.84s WALL ( 24 calls) sum_band : 18.17s CPU 18.35s WALL ( 24 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 25 calls) v_h : 0.02s CPU 0.01s WALL ( 25 calls) v_xc : 0.12s CPU 0.13s WALL ( 25 calls) newd : 1.84s CPU 1.85s WALL ( 25 calls) mix_rho : 0.13s CPU 0.14s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.26s WALL ( 833 calls) cegterg : 113.07s CPU 114.17s WALL ( 408 calls) Called by sum_band: sum_band:bec : 2.68s CPU 2.69s WALL ( 408 calls) addusdens : 0.56s CPU 0.56s WALL ( 24 calls) Called by *egterg: h_psi : 78.87s CPU 79.88s WALL ( 1840 calls) s_psi : 3.30s CPU 3.25s WALL ( 1840 calls) g_psi : 0.11s CPU 0.09s WALL ( 1415 calls) cdiaghg : 23.28s CPU 23.30s WALL ( 1823 calls) cegterg:over : 3.32s CPU 3.41s WALL ( 1415 calls) cegterg:upda : 2.41s CPU 2.42s WALL ( 1415 calls) cegterg:last : 1.20s CPU 1.18s WALL ( 469 calls) cdiaghg:chol : 0.96s CPU 1.00s WALL ( 1823 calls) cdiaghg:inve : 0.53s CPU 0.47s WALL ( 1823 calls) cdiaghg:para : 1.50s CPU 1.54s WALL ( 3646 calls) Called by h_psi: h_psi:vloc : 70.65s CPU 71.71s WALL ( 1840 calls) h_psi:vnl : 8.09s CPU 8.02s WALL ( 1840 calls) add_vuspsi : 4.17s CPU 4.03s WALL ( 1840 calls) General routines calbec : 5.19s CPU 5.31s WALL ( 2248 calls) fft : 0.39s CPU 0.39s WALL ( 759 calls) ffts : 0.10s CPU 0.11s WALL ( 196 calls) fftw : 80.82s CPU 82.18s WALL ( 322228 calls) interpolate : 0.22s CPU 0.23s WALL ( 196 calls) Parallel routines fft_scatter : 49.39s CPU 50.13s WALL ( 323183 calls) PWSCF : 2m23.92s CPU 2m26.85s WALL This run was terminated on: 8:32:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=