Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:26:24 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 35 20 5 2047 895 133 Max 36 21 6 2054 917 144 Sum 2537 1483 425 147591 65301 10039 bravais-lattice index = 14 lattice parameter (alat) = 7.0449 a.u. unit-cell volume = 1498.7529 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.044898 celldm(2)= 1.983637 celldm(3)= 2.160944 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 1.983637 0.000000 ) a(3) = ( 0.000000 0.000000 2.160944 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.504124 -0.000000 ) b(3) = ( 0.000000 0.000000 0.462761 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 4 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Cu 11.00 63.54600 Cu( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1542536), wk = 0.0370370 k( 3) = ( 0.0000000 0.1680415 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1680415 0.1542536), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1542536), wk = 0.0740741 k( 7) = ( 0.1666667 0.1680415 -0.0000000), wk = 0.0370370 k( 8) = ( 0.1666667 0.1680415 0.1542536), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1542536), wk = 0.0740741 k( 11) = ( 0.3333333 0.1680415 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.1680415 0.1542536), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1542536), wk = 0.0370370 k( 15) = ( -0.5000000 0.1680415 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1680415 0.1542536), wk = 0.0740741 k( 17) = ( -0.1666667 0.1680415 -0.0000000), wk = 0.0370370 k( 18) = ( -0.1666667 0.1680415 -0.1542536), wk = 0.0740741 k( 19) = ( -0.3333333 0.1680415 0.0000000), wk = 0.0370370 k( 20) = ( -0.3333333 0.1680415 -0.1542536), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 20) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 147591 G-vectors FFT dimensions: ( 45, 81, 90) Smooth grid: 65301 G-vectors FFT dimensions: ( 32, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 266, 98) NL pseudopotentials 0.56 Mb ( 133, 276) Each V/rho on FFT grid 0.11 Mb ( 7290) Each G-vector array 0.02 Mb ( 2051) G-vector shells 0.01 Mb ( 1043) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 266, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 0.83 Mb ( 276, 2, 98) Arrays for rho mixing 0.89 Mb ( 7290, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 81.99943, renormalised to 82.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 58.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 12.9 secs total energy = -522.47275573 Ry Harris-Foulkes estimate = -523.75439626 Ry estimated scf accuracy < 1.79138708 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 3.6 total cpu time spent up to now is 21.0 secs total energy = -522.20002023 Ry Harris-Foulkes estimate = -524.10722273 Ry estimated scf accuracy < 4.52754984 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 3.5 total cpu time spent up to now is 27.4 secs total energy = -523.05769801 Ry Harris-Foulkes estimate = -523.38519762 Ry estimated scf accuracy < 1.17132657 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 33.7 secs total energy = -523.26123075 Ry Harris-Foulkes estimate = -523.65879100 Ry estimated scf accuracy < 2.64032899 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 2.0 total cpu time spent up to now is 38.7 secs total energy = -523.28850398 Ry Harris-Foulkes estimate = -523.34924132 Ry estimated scf accuracy < 0.71224431 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 1.2 total cpu time spent up to now is 43.3 secs total energy = -523.28243531 Ry Harris-Foulkes estimate = -523.32577209 Ry estimated scf accuracy < 0.47490395 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 1.3 total cpu time spent up to now is 48.0 secs total energy = -523.27249730 Ry Harris-Foulkes estimate = -523.33527296 Ry estimated scf accuracy < 0.95613246 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 1.2 total cpu time spent up to now is 52.6 secs total energy = -523.30164790 Ry Harris-Foulkes estimate = -523.33246116 Ry estimated scf accuracy < 0.91997299 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 57.1 secs total energy = -523.31200535 Ry Harris-Foulkes estimate = -523.31229284 Ry estimated scf accuracy < 0.00107784 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 7.1 total cpu time spent up to now is 69.3 secs total energy = -523.31111163 Ry Harris-Foulkes estimate = -523.31401207 Ry estimated scf accuracy < 0.11518787 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 2.4 total cpu time spent up to now is 74.4 secs total energy = -523.31221227 Ry Harris-Foulkes estimate = -523.31289803 Ry estimated scf accuracy < 0.01390818 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 79.0 secs total energy = -523.31205247 Ry Harris-Foulkes estimate = -523.31308889 Ry estimated scf accuracy < 0.03961378 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 83.5 secs total energy = -523.31264460 Ry Harris-Foulkes estimate = -523.31283551 Ry estimated scf accuracy < 0.01115432 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 88.0 secs total energy = -523.31274626 Ry Harris-Foulkes estimate = -523.31274882 Ry estimated scf accuracy < 0.00001814 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 4.0 total cpu time spent up to now is 96.1 secs total energy = -523.31276241 Ry Harris-Foulkes estimate = -523.31276437 Ry estimated scf accuracy < 0.00036430 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 100.6 secs total energy = -523.31275882 Ry Harris-Foulkes estimate = -523.31276263 Ry estimated scf accuracy < 0.00020044 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 105.1 secs total energy = -523.31274645 Ry Harris-Foulkes estimate = -523.31275905 Ry estimated scf accuracy < 0.00016905 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 111.9 secs total energy = -523.31275572 Ry Harris-Foulkes estimate = -523.31275699 Ry estimated scf accuracy < 0.00000896 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.0 total cpu time spent up to now is 116.4 secs total energy = -523.31275408 Ry Harris-Foulkes estimate = -523.31275582 Ry estimated scf accuracy < 0.00000717 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 122.0 secs total energy = -523.31275442 Ry Harris-Foulkes estimate = -523.31275460 Ry estimated scf accuracy < 0.00000104 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 127.8 secs total energy = -523.31275446 Ry Harris-Foulkes estimate = -523.31275456 Ry estimated scf accuracy < 0.00000028 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 133.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8201 PWs) bands (ev): -18.8593 -18.8593 -18.7894 -18.7894 -18.7796 -18.7796 -18.7263 -18.7263 -12.0778 -12.0778 -12.0341 -12.0341 -11.9357 -11.9357 -11.7775 -11.7775 -6.9916 -6.9916 -6.6398 -6.6398 -6.5994 -6.5994 -6.5674 -6.5674 -4.9989 -4.9989 -4.6622 -4.6622 -3.9159 -3.9159 -3.6770 -3.6770 -2.0778 -2.0778 -1.8599 -1.8599 -1.3000 -1.3000 -0.9875 -0.9875 -0.7783 -0.7783 -0.6881 -0.6881 -0.6562 -0.6562 -0.5943 -0.5943 -0.5139 -0.5139 -0.4900 -0.4900 -0.2047 -0.2047 -0.0623 -0.0623 0.0992 0.0992 0.5631 0.5631 0.6025 0.6025 0.7129 0.7129 0.7223 0.7223 0.7676 0.7676 0.8040 0.8040 1.0429 1.0429 1.1398 1.1398 1.2888 1.2888 1.4706 1.4706 1.7812 1.7812 2.3487 2.3487 2.5317 2.5317 6.2426 6.2426 8.4573 8.4573 8.6855 8.6855 8.9215 8.9215 9.0144 9.0144 9.1341 9.1341 9.9985 9.9985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1543 ( 8151 PWs) bands (ev): -18.8422 -18.8422 -18.8074 -18.8074 -18.7661 -18.7661 -18.7396 -18.7396 -12.0658 -12.0658 -12.0439 -12.0439 -11.8977 -11.8977 -11.8187 -11.8187 -6.9026 -6.9026 -6.7273 -6.7273 -6.5910 -6.5910 -6.5744 -6.5744 -4.8789 -4.8789 -4.7019 -4.7019 -3.9456 -3.9456 -3.8462 -3.8462 -1.9684 -1.9684 -1.8739 -1.8739 -1.2517 -1.2517 -1.1143 -1.1143 -0.6977 -0.6977 -0.6641 -0.6641 -0.6481 -0.6481 -0.5723 -0.5723 -0.4038 -0.4038 -0.3187 -0.3187 -0.2636 -0.2636 -0.0232 -0.0232 0.0482 0.0482 0.3383 0.3383 0.5912 0.5912 0.6013 0.6013 0.7666 0.7666 0.7857 0.7857 0.8445 0.8445 1.0073 1.0073 1.1402 1.1402 1.2034 1.2034 1.5828 1.5828 1.7492 1.7492 2.3558 2.3558 2.4428 2.4428 6.7735 6.7735 7.9130 7.9130 8.8451 8.8451 9.0722 9.0722 9.1436 9.1436 9.3519 9.3519 9.7037 9.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.2076 0.2076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680-0.0000 ( 8158 PWs) bands (ev): -18.8420 -18.8420 -18.8071 -18.8071 -18.7664 -18.7664 -18.7398 -18.7398 -12.0619 -12.0619 -12.0405 -12.0405 -11.9019 -11.9019 -11.8225 -11.8225 -6.8903 -6.8903 -6.6786 -6.6786 -6.6430 -6.6430 -6.6228 -6.6228 -4.8976 -4.8976 -4.7301 -4.7301 -3.8604 -3.8604 -3.7412 -3.7412 -1.8604 -1.8604 -1.7630 -1.7630 -1.2546 -1.2546 -1.1250 -1.1250 -0.7102 -0.7102 -0.6672 -0.6672 -0.6494 -0.6494 -0.5792 -0.5792 -0.4736 -0.4736 -0.3723 -0.3723 -0.2985 -0.2985 -0.2518 -0.2518 -0.1899 -0.1899 0.3305 0.3305 0.5950 0.5950 0.6199 0.6199 0.6731 0.6731 0.6908 0.6908 0.9406 0.9406 1.0260 1.0260 1.1670 1.1670 1.2427 1.2427 1.6430 1.6430 1.7691 1.7691 2.4735 2.4735 2.5629 2.5629 6.9328 6.9328 8.2989 8.2989 8.8973 8.8973 8.9954 8.9954 9.0753 9.0753 9.3105 9.3105 9.7340 9.7340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0267 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1680 0.1543 ( 8158 PWs) bands (ev): -18.8270 -18.8270 -18.8042 -18.8042 -18.7717 -18.7717 -18.7531 -18.7531 -12.0543 -12.0543 -12.0438 -12.0438 -11.8838 -11.8838 -11.8440 -11.8440 -6.8305 -6.8305 -6.7117 -6.7117 -6.6593 -6.6593 -6.6362 -6.6362 -4.8160 -4.8160 -4.7292 -4.7292 -3.8972 -3.8972 -3.8427 -3.8427 -1.8262 -1.8262 -1.7785 -1.7785 -1.2161 -1.2161 -1.1418 -1.1418 -0.7186 -0.7186 -0.6831 -0.6831 -0.6589 -0.6589 -0.6154 -0.6154 -0.4501 -0.4501 -0.3753 -0.3753 -0.3368 -0.3368 -0.2720 -0.2720 0.0569 0.0569 0.3778 0.3778 0.5972 0.5972 0.6142 0.6142 0.7082 0.7082 0.7379 0.7379 0.7993 0.7993 0.9432 0.9432 1.1481 1.1481 1.1736 1.1736 1.6876 1.6876 1.7514 1.7514 2.4812 2.4812 2.5270 2.5270 7.3296 7.3296 8.2316 8.2316 8.4464 8.4464 8.6731 8.6731 9.4157 9.4157 9.6654 9.6654 9.7903 9.7903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 8147 PWs) bands (ev): -18.8477 -18.8477 -18.7805 -18.7805 -18.7704 -18.7704 -18.7181 -18.7181 -12.0142 -12.0142 -12.0090 -12.0090 -11.8859 -11.8859 -11.7521 -11.7521 -7.0086 -7.0086 -6.6665 -6.6665 -6.6324 -6.6324 -6.5917 -6.5917 -4.9499 -4.9499 -4.7024 -4.7024 -3.8795 -3.8795 -3.6609 -3.6609 -2.0036 -2.0036 -1.8386 -1.8386 -1.4325 -1.4325 -1.1565 -1.1565 -1.0452 -1.0452 -0.9068 -0.9068 -0.5227 -0.5227 -0.5017 -0.5017 -0.4197 -0.4197 -0.4075 -0.4075 -0.1999 -0.1999 -0.1525 -0.1525 -0.1345 -0.1345 0.0451 0.0451 0.1515 0.1515 0.6519 0.6519 0.7360 0.7360 0.9598 0.9598 1.0071 1.0071 1.0863 1.0863 1.1501 1.1501 1.2486 1.2486 1.4839 1.4839 1.5850 1.5850 2.3111 2.3111 2.5071 2.5071 6.8436 6.8436 8.8534 8.8534 8.9442 8.9442 9.1328 9.1328 9.3180 9.3180 9.7095 9.7095 9.7824 9.7824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1543 ( 8156 PWs) bands (ev): -18.8312 -18.8312 -18.7978 -18.7978 -18.7572 -18.7572 -18.7312 -18.7312 -12.0092 -12.0092 -12.0054 -12.0054 -11.8580 -11.8580 -11.7900 -11.7900 -6.9223 -6.9223 -6.7522 -6.7522 -6.6217 -6.6217 -6.6006 -6.6006 -4.8468 -4.8468 -4.7183 -4.7183 -3.9138 -3.9138 -3.8171 -3.8171 -1.9298 -1.9298 -1.8587 -1.8587 -1.3399 -1.3399 -1.2034 -1.2034 -0.9874 -0.9874 -0.9192 -0.9192 -0.5397 -0.5397 -0.4726 -0.4726 -0.4604 -0.4604 -0.4203 -0.4203 -0.1559 -0.1559 -0.1286 -0.1286 -0.0290 -0.0290 0.0774 0.0774 0.1326 0.1326 0.4220 0.4220 0.7828 0.7828 0.9940 0.9940 1.0185 1.0185 1.0521 1.0521 1.1406 1.1406 1.1779 1.1779 1.5113 1.5113 1.5667 1.5667 2.3498 2.3498 2.4487 2.4487 7.2752 7.2752 8.2290 8.2290 9.0805 9.0805 9.3253 9.3253 9.5040 9.5040 9.8514 9.8514 9.9526 9.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9959 0.9959 0.1445 0.1445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1680-0.0000 ( 8158 PWs) bands (ev): -18.8311 -18.8311 -18.7976 -18.7976 -18.7575 -18.7575 -18.7313 -18.7313 -12.0164 -12.0164 -11.9839 -11.9839 -11.8707 -11.8707 -11.7921 -11.7921 -6.9091 -6.9091 -6.7011 -6.7011 -6.6674 -6.6674 -6.6473 -6.6473 -4.8766 -4.8766 -4.7534 -4.7534 -3.8285 -3.8285 -3.7195 -3.7195 -1.8638 -1.8638 -1.7206 -1.7206 -1.3474 -1.3474 -1.1630 -1.1630 -1.1084 -1.1084 -1.0370 -1.0370 -0.5904 -0.5904 -0.5063 -0.5063 -0.4700 -0.4700 -0.3649 -0.3649 -0.1905 -0.1905 -0.1469 -0.1469 -0.0575 -0.0575 -0.0166 -0.0166 0.0358 0.0358 0.3629 0.3629 0.8967 0.8967 0.9767 0.9767 1.0293 1.0293 1.0884 1.0884 1.1854 1.1854 1.2326 1.2326 1.4281 1.4281 1.5102 1.5102 2.4058 2.4058 2.5311 2.5311 7.4086 7.4086 8.5276 8.5276 9.1688 9.1688 9.4032 9.4032 9.4716 9.4716 9.6731 9.6731 9.6903 9.6903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7992 0.7992 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1680 0.1543 ( 8163 PWs) bands (ev): -18.8166 -18.8166 -18.7948 -18.7948 -18.7623 -18.7623 -18.7442 -18.7442 -12.0107 -12.0107 -11.9827 -11.9827 -11.8581 -11.8581 -11.8112 -11.8112 -6.8499 -6.8499 -6.7336 -6.7336 -6.6819 -6.6819 -6.6604 -6.6604 -4.8028 -4.8028 -4.7393 -4.7393 -3.8731 -3.8731 -3.8220 -3.8220 -1.8481 -1.8481 -1.7284 -1.7284 -1.3128 -1.3128 -1.2280 -1.2280 -1.1005 -1.1005 -1.0212 -1.0212 -0.5578 -0.5578 -0.4735 -0.4735 -0.4342 -0.4342 -0.3806 -0.3806 -0.2364 -0.2364 -0.1775 -0.1775 -0.0458 -0.0458 0.0218 0.0218 0.1606 0.1606 0.4325 0.4325 0.7693 0.7693 0.9241 0.9241 1.0250 1.0250 1.0763 1.0763 1.1614 1.1614 1.1842 1.1842 1.4739 1.4739 1.5181 1.5181 2.3923 2.3923 2.5032 2.5032 7.7721 7.7721 8.5422 8.5422 8.8224 8.8224 9.0944 9.0944 9.7526 9.7526 9.7736 9.7736 10.1074 10.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9147 0.9147 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8158 PWs) bands (ev): -18.8244 -18.8244 -18.7628 -18.7628 -18.7519 -18.7519 -18.7016 -18.7016 -11.9538 -11.9538 -11.8696 -11.8696 -11.7874 -11.7874 -11.7125 -11.7125 -7.0455 -7.0455 -6.7194 -6.7194 -6.6989 -6.6989 -6.6417 -6.6417 -4.8516 -4.8516 -4.8006 -4.8006 -3.8036 -3.8036 -3.6286 -3.6286 -1.9035 -1.9035 -1.8709 -1.8709 -1.5484 -1.5484 -1.4267 -1.4267 -1.2349 -1.2349 -1.1733 -1.1733 -1.0034 -1.0034 -0.7157 -0.7157 -0.5243 -0.5243 -0.4478 -0.4478 -0.3385 -0.3385 -0.2740 -0.2740 -0.1468 -0.1468 -0.1117 -0.1117 0.0429 0.0429 0.6307 0.6307 0.7622 0.7622 0.8221 0.8221 0.8923 0.8923 1.0791 1.0791 1.1295 1.1295 1.2168 1.2168 1.4363 1.4363 1.6162 1.6162 2.4087 2.4087 2.4983 2.4983 8.0943 8.0943 8.3427 8.3427 9.1174 9.1174 9.2273 9.2273 9.4173 9.4173 9.8388 9.8388 10.0654 10.0654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7625 0.7625 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1543 ( 8148 PWs) bands (ev): -18.8092 -18.8092 -18.7785 -18.7785 -18.7392 -18.7392 -18.7142 -18.7142 -11.9268 -11.9268 -11.8839 -11.8839 -11.7755 -11.7755 -11.7388 -11.7388 -6.9632 -6.9632 -6.8014 -6.8014 -6.6837 -6.6837 -6.6539 -6.6539 -4.7891 -4.7891 -4.7670 -4.7670 -3.8500 -3.8500 -3.7609 -3.7609 -1.8942 -1.8942 -1.8764 -1.8764 -1.5117 -1.5117 -1.4529 -1.4529 -1.2373 -1.2373 -1.2250 -1.2250 -0.8389 -0.8389 -0.7160 -0.7160 -0.5204 -0.5204 -0.3828 -0.3828 -0.3444 -0.3444 -0.3031 -0.3031 -0.1899 -0.1899 -0.0764 -0.0764 0.1136 0.1136 0.5219 0.5219 0.7512 0.7512 0.8626 0.8626 0.8928 0.8928 1.0186 1.0186 1.1156 1.1156 1.1522 1.1522 1.5101 1.5101 1.5998 1.5998 2.4137 2.4137 2.4629 2.4629 8.3342 8.3342 8.5880 8.5880 8.7500 8.7500 9.1880 9.1880 9.7141 9.7141 9.8811 9.8811 10.4077 10.4077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6890 0.6890 0.0564 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1680-0.0000 ( 8132 PWs) bands (ev): -18.8091 -18.8091 -18.7783 -18.7783 -18.7394 -18.7394 -18.7143 -18.7143 -11.9258 -11.9258 -11.8562 -11.8562 -11.8054 -11.8054 -11.7379 -11.7379 -6.9492 -6.9492 -6.7476 -6.7476 -6.7139 -6.7139 -6.6993 -6.6993 -4.8395 -4.8395 -4.8131 -4.8131 -3.7625 -3.7625 -3.6752 -3.6752 -2.0201 -2.0201 -1.8421 -1.8421 -1.4562 -1.4562 -1.3876 -1.3876 -1.2770 -1.2770 -1.2641 -1.2641 -0.7915 -0.7915 -0.7218 -0.7218 -0.4880 -0.4880 -0.4422 -0.4422 -0.3551 -0.3551 -0.2774 -0.2774 -0.1857 -0.1857 -0.0196 -0.0196 0.0559 0.0559 0.3928 0.3928 0.8424 0.8424 0.8769 0.8769 0.9401 0.9401 1.0365 1.0365 1.1602 1.1602 1.2013 1.2013 1.4166 1.4166 1.5621 1.5621 2.3143 2.3143 2.4512 2.4512 8.0792 8.0792 8.4303 8.4303 9.3032 9.3032 9.3810 9.3810 9.7069 9.7069 9.7207 9.7207 9.7817 9.7817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1232 0.1232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1680 0.1543 ( 8141 PWs) bands (ev): -18.7958 -18.7958 -18.7760 -18.7760 -18.7434 -18.7434 -18.7265 -18.7265 -11.9096 -11.9096 -11.8540 -11.8540 -11.8092 -11.8092 -11.7531 -11.7531 -6.8904 -6.8904 -6.7779 -6.7779 -6.7283 -6.7283 -6.7106 -6.7106 -4.7827 -4.7827 -4.7709 -4.7709 -3.8273 -3.8273 -3.7822 -3.7822 -2.0057 -2.0057 -1.8380 -1.8380 -1.4583 -1.4583 -1.4150 -1.4150 -1.3207 -1.3207 -1.1992 -1.1992 -0.7346 -0.7346 -0.6743 -0.6743 -0.5468 -0.5468 -0.4252 -0.4252 -0.3271 -0.3271 -0.2754 -0.2754 -0.1959 -0.1959 -0.1030 -0.1030 0.2349 0.2349 0.4536 0.4536 0.7943 0.7943 0.8608 0.8608 0.9049 0.9049 0.9676 0.9676 1.1100 1.1100 1.1499 1.1499 1.4746 1.4746 1.5588 1.5588 2.3328 2.3328 2.4253 2.4253 8.3273 8.3273 8.6953 8.6953 8.8867 8.8867 9.3074 9.3074 9.8830 9.8830 10.0675 10.0675 10.1270 10.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.4856 0.4856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8164 PWs) bands (ev): -18.8126 -18.8126 -18.7538 -18.7538 -18.7426 -18.7426 -18.6933 -18.6933 -11.9244 -11.9244 -11.7667 -11.7667 -11.7377 -11.7377 -11.7197 -11.7197 -7.0654 -7.0654 -6.7453 -6.7453 -6.7325 -6.7325 -6.6671 -6.6671 -4.8599 -4.8599 -4.8025 -4.8025 -3.7638 -3.7638 -3.6124 -3.6124 -1.9392 -1.9392 -1.8504 -1.8504 -1.7218 -1.7218 -1.5649 -1.5649 -1.3116 -1.3116 -1.2387 -1.2387 -0.9526 -0.9526 -0.8511 -0.8511 -0.7505 -0.7505 -0.6474 -0.6474 -0.5020 -0.5020 -0.2362 -0.2362 -0.1799 -0.1799 0.0128 0.0128 0.1404 0.1404 0.6423 0.6423 0.7126 0.7126 0.7401 0.7401 0.8312 0.8312 1.0248 1.0248 1.0792 1.0792 1.2528 1.2528 1.4229 1.4229 1.7088 1.7088 2.4570 2.4570 2.5379 2.5379 7.9180 7.9180 8.7468 8.7468 9.1084 9.1084 9.2321 9.2321 9.4087 9.4087 9.5313 9.5313 10.6953 10.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0842 0.0842 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1543 ( 8164 PWs) bands (ev): -18.7982 -18.7982 -18.7689 -18.7689 -18.7302 -18.7302 -18.7057 -18.7057 -11.8866 -11.8866 -11.8079 -11.8079 -11.7326 -11.7326 -11.7236 -11.7236 -6.9843 -6.9843 -6.8256 -6.8256 -6.7150 -6.7150 -6.6808 -6.6808 -4.8008 -4.8008 -4.7647 -4.7647 -3.8184 -3.8184 -3.7343 -3.7343 -1.9089 -1.9089 -1.8664 -1.8664 -1.7293 -1.7293 -1.6584 -1.6584 -1.3105 -1.3105 -1.2806 -1.2806 -0.8128 -0.8128 -0.7355 -0.7355 -0.6891 -0.6891 -0.6359 -0.6359 -0.4180 -0.4180 -0.3093 -0.3093 -0.0598 -0.0598 0.0090 0.0090 0.0393 0.0393 0.5240 0.5240 0.6856 0.6856 0.7096 0.7096 0.8402 0.8402 1.0096 1.0096 1.1035 1.1035 1.1696 1.1696 1.5385 1.5385 1.6816 1.6816 2.4409 2.4409 2.4908 2.4908 8.2424 8.2424 9.0258 9.0258 9.0474 9.0474 9.3193 9.3193 9.3679 9.3679 9.4290 9.4290 10.6083 10.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2312 0.2312 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1680 0.0000 ( 8142 PWs) bands (ev): -18.7980 -18.7980 -18.7687 -18.7687 -18.7304 -18.7304 -18.7057 -18.7057 -11.8794 -11.8794 -11.7880 -11.7880 -11.7525 -11.7525 -11.7308 -11.7308 -6.9703 -6.9703 -6.7715 -6.7715 -6.7347 -6.7347 -6.7281 -6.7281 -4.8519 -4.8519 -4.8231 -4.8231 -3.7282 -3.7282 -3.6527 -3.6527 -2.1054 -2.1054 -2.0950 -2.0950 -1.4892 -1.4892 -1.4854 -1.4854 -1.3261 -1.3261 -1.2880 -1.2880 -0.7807 -0.7807 -0.7080 -0.7080 -0.6887 -0.6887 -0.5505 -0.5505 -0.4530 -0.4530 -0.3162 -0.3162 -0.0452 -0.0452 -0.0181 -0.0181 0.0302 0.0302 0.4141 0.4141 0.7014 0.7014 0.7147 0.7147 0.9802 0.9802 1.0208 1.0208 1.1084 1.1084 1.2092 1.2092 1.5360 1.5360 1.6641 1.6641 2.3418 2.3418 2.3439 2.3439 7.9192 7.9192 8.6347 8.6347 9.0523 9.0523 9.2380 9.2380 9.6105 9.6105 9.7724 9.7724 9.8436 9.8436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1680 0.1543 ( 8142 PWs) bands (ev): -18.7853 -18.7853 -18.7666 -18.7666 -18.7339 -18.7339 -18.7175 -18.7175 -11.8496 -11.8496 -11.7912 -11.7912 -11.7674 -11.7674 -11.7438 -11.7438 -6.9115 -6.9115 -6.8000 -6.8000 -6.7519 -6.7519 -6.7366 -6.7366 -4.7943 -4.7943 -4.7762 -4.7762 -3.8059 -3.8059 -3.7641 -3.7641 -2.0804 -2.0804 -2.0772 -2.0772 -1.5242 -1.5242 -1.5058 -1.5058 -1.2948 -1.2948 -1.2615 -1.2615 -0.7739 -0.7739 -0.7144 -0.7144 -0.6424 -0.6424 -0.5759 -0.5759 -0.4033 -0.4033 -0.3291 -0.3291 -0.1131 -0.1131 -0.0810 -0.0810 0.2415 0.2415 0.5048 0.5048 0.6934 0.6934 0.7136 0.7136 0.8559 0.8559 0.9601 0.9601 1.0924 1.0924 1.1345 1.1345 1.5847 1.5847 1.6477 1.6477 2.3539 2.3539 2.3602 2.3602 8.1825 8.1825 8.7885 8.7885 8.8367 8.8367 9.0470 9.0470 9.8535 9.8535 10.1122 10.1122 10.1870 10.1870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1680-0.0000 ( 8158 PWs) bands (ev): -18.8311 -18.8311 -18.7976 -18.7976 -18.7575 -18.7575 -18.7313 -18.7313 -12.0164 -12.0164 -11.9840 -11.9840 -11.8707 -11.8707 -11.7921 -11.7921 -6.9091 -6.9091 -6.7011 -6.7011 -6.6674 -6.6674 -6.6473 -6.6473 -4.8766 -4.8766 -4.7534 -4.7534 -3.8285 -3.8285 -3.7195 -3.7195 -1.8638 -1.8638 -1.7207 -1.7207 -1.3474 -1.3474 -1.1630 -1.1630 -1.1084 -1.1084 -1.0370 -1.0370 -0.5904 -0.5904 -0.5063 -0.5063 -0.4700 -0.4700 -0.3649 -0.3649 -0.1905 -0.1905 -0.1468 -0.1468 -0.0575 -0.0575 -0.0166 -0.0166 0.0358 0.0358 0.3629 0.3629 0.8967 0.8967 0.9767 0.9767 1.0293 1.0293 1.0884 1.0884 1.1854 1.1854 1.2326 1.2326 1.4281 1.4281 1.5102 1.5102 2.4058 2.4058 2.5311 2.5311 7.4085 7.4085 8.5276 8.5276 9.1688 9.1688 9.4032 9.4032 9.4716 9.4716 9.6731 9.6731 9.6903 9.6903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7992 0.7992 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1680-0.1543 ( 8163 PWs) bands (ev): -18.8166 -18.8166 -18.7948 -18.7948 -18.7623 -18.7623 -18.7442 -18.7442 -12.0107 -12.0107 -11.9828 -11.9828 -11.8581 -11.8581 -11.8112 -11.8112 -6.8499 -6.8499 -6.7336 -6.7336 -6.6819 -6.6819 -6.6604 -6.6604 -4.8028 -4.8028 -4.7393 -4.7393 -3.8731 -3.8731 -3.8220 -3.8220 -1.8481 -1.8481 -1.7284 -1.7284 -1.3128 -1.3128 -1.2280 -1.2280 -1.1006 -1.1006 -1.0212 -1.0212 -0.5578 -0.5578 -0.4735 -0.4735 -0.4342 -0.4342 -0.3806 -0.3806 -0.2364 -0.2364 -0.1775 -0.1775 -0.0458 -0.0458 0.0217 0.0217 0.1606 0.1606 0.4325 0.4325 0.7693 0.7693 0.9241 0.9241 1.0250 1.0250 1.0763 1.0763 1.1614 1.1614 1.1842 1.1842 1.4739 1.4739 1.5181 1.5181 2.3923 2.3923 2.5032 2.5032 7.7721 7.7721 8.5422 8.5422 8.8224 8.8224 9.0944 9.0944 9.7526 9.7526 9.7736 9.7736 10.1070 10.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9147 0.9147 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1680 0.0000 ( 8132 PWs) bands (ev): -18.8091 -18.8091 -18.7783 -18.7783 -18.7394 -18.7394 -18.7143 -18.7143 -11.9257 -11.9257 -11.8563 -11.8563 -11.8054 -11.8054 -11.7379 -11.7379 -6.9492 -6.9492 -6.7476 -6.7476 -6.7139 -6.7139 -6.6993 -6.6993 -4.8395 -4.8395 -4.8131 -4.8131 -3.7625 -3.7625 -3.6752 -3.6752 -2.0201 -2.0201 -1.8421 -1.8421 -1.4562 -1.4562 -1.3876 -1.3876 -1.2770 -1.2770 -1.2641 -1.2641 -0.7915 -0.7915 -0.7218 -0.7218 -0.4880 -0.4880 -0.4423 -0.4423 -0.3551 -0.3551 -0.2774 -0.2774 -0.1857 -0.1857 -0.0195 -0.0195 0.0559 0.0559 0.3928 0.3928 0.8424 0.8424 0.8769 0.8769 0.9401 0.9401 1.0365 1.0365 1.1602 1.1602 1.2013 1.2013 1.4166 1.4166 1.5621 1.5621 2.3143 2.3143 2.4512 2.4512 8.0791 8.0791 8.4303 8.4303 9.3032 9.3032 9.3810 9.3810 9.7069 9.7069 9.7207 9.7207 9.7817 9.7817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1232 0.1232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1680-0.1543 ( 8141 PWs) bands (ev): -18.7958 -18.7958 -18.7760 -18.7760 -18.7434 -18.7434 -18.7265 -18.7265 -11.9095 -11.9095 -11.8541 -11.8541 -11.8092 -11.8092 -11.7531 -11.7531 -6.8904 -6.8904 -6.7779 -6.7779 -6.7283 -6.7283 -6.7106 -6.7106 -4.7827 -4.7827 -4.7709 -4.7709 -3.8273 -3.8273 -3.7822 -3.7822 -2.0057 -2.0057 -1.8380 -1.8380 -1.4583 -1.4583 -1.4149 -1.4149 -1.3208 -1.3208 -1.1992 -1.1992 -0.7346 -0.7346 -0.6743 -0.6743 -0.5468 -0.5468 -0.4252 -0.4252 -0.3271 -0.3271 -0.2753 -0.2753 -0.1959 -0.1959 -0.1030 -0.1030 0.2349 0.2349 0.4536 0.4536 0.7943 0.7943 0.8608 0.8608 0.9049 0.9049 0.9676 0.9676 1.1100 1.1100 1.1499 1.1499 1.4746 1.4746 1.5588 1.5588 2.3328 2.3328 2.4253 2.4253 8.3273 8.3273 8.6953 8.6953 8.8867 8.8867 9.3074 9.3074 9.8830 9.8830 10.0675 10.0675 10.1270 10.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.4857 0.4857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4245 ev ! total energy = -523.31275451 Ry Harris-Foulkes estimate = -523.31275451 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -280.96477027 Ry hartree contribution = 192.36536960 Ry xc contribution = -168.30856808 Ry ewald contribution = -266.40398895 Ry smearing contrib. (-TS) = -0.00079680 Ry convergence has been achieved in 22 iterations Writing output data file CuH4xClOx2.save init_run : 2.28s CPU 2.41s WALL ( 1 calls) electrons : 125.49s CPU 127.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.88s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 104.52s CPU 106.21s WALL ( 22 calls) sum_band : 18.34s CPU 18.65s WALL ( 22 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 23 calls) v_h : 0.02s CPU 0.01s WALL ( 23 calls) v_xc : 0.14s CPU 0.14s WALL ( 23 calls) newd : 2.38s CPU 2.41s WALL ( 23 calls) mix_rho : 0.10s CPU 0.11s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.35s WALL ( 900 calls) cegterg : 100.80s CPU 102.17s WALL ( 440 calls) Called by sum_band: sum_band:bec : 3.32s CPU 3.35s WALL ( 440 calls) addusdens : 1.37s CPU 1.38s WALL ( 22 calls) Called by *egterg: h_psi : 60.69s CPU 61.87s WALL ( 1513 calls) s_psi : 5.16s CPU 5.18s WALL ( 1513 calls) g_psi : 0.09s CPU 0.09s WALL ( 1053 calls) cdiaghg : 25.95s CPU 25.99s WALL ( 1493 calls) cegterg:over : 4.03s CPU 4.15s WALL ( 1053 calls) cegterg:upda : 2.44s CPU 2.43s WALL ( 1053 calls) cegterg:last : 1.20s CPU 1.21s WALL ( 447 calls) cdiaghg:chol : 1.21s CPU 1.17s WALL ( 1493 calls) cdiaghg:inve : 0.79s CPU 0.78s WALL ( 1493 calls) cdiaghg:para : 1.55s CPU 1.64s WALL ( 2986 calls) Called by h_psi: h_psi:vloc : 48.52s CPU 49.72s WALL ( 1513 calls) h_psi:vnl : 12.04s CPU 12.00s WALL ( 1513 calls) add_vuspsi : 6.30s CPU 6.18s WALL ( 1513 calls) General routines calbec : 8.15s CPU 8.26s WALL ( 1953 calls) fft : 0.37s CPU 0.38s WALL ( 697 calls) ffts : 0.04s CPU 0.04s WALL ( 180 calls) fftw : 55.63s CPU 57.14s WALL ( 498880 calls) interpolate : 0.13s CPU 0.14s WALL ( 180 calls) Parallel routines fft_scatter : 40.72s CPU 41.77s WALL ( 499757 calls) PWSCF : 2m13.54s CPU 2m20.26s WALL This run was terminated on: 6:28:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=