Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:51:47 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 27 7 1345 920 139 Max 37 28 8 1348 930 148 Sum 1265 987 283 48457 33261 5213 bravais-lattice index = 14 lattice parameter (alat) = 7.0804 a.u. unit-cell volume = 786.8211 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.080425 celldm(2)= 1.340504 celldm(3)= 1.653598 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 1.340504 0.000000 ) a(3) = ( 0.000000 0.000000 1.653598 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.745988 -0.000000 ) b(3) = ( 0.000000 0.000000 0.604742 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6702519 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8267989 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6702519 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8267989 ) isym = 4 180 deg rotation - cart. axis [1,0,0] 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 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6702519 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8267989 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6702519 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8267989 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1511855), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.3023710), wk = 0.0071429 k( 4) = ( 0.0000000 0.1491976 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1491976 0.1511855), wk = 0.0285714 k( 6) = ( 0.0000000 0.1491976 -0.3023710), wk = 0.0142857 k( 7) = ( 0.0000000 0.2983953 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2983953 0.1511855), wk = 0.0285714 k( 9) = ( 0.0000000 0.2983953 -0.3023710), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1511855), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.3023710), wk = 0.0142857 k( 13) = ( 0.1428571 0.1491976 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1491976 0.1511855), wk = 0.0571429 k( 15) = ( 0.1428571 0.1491976 -0.3023710), wk = 0.0285714 k( 16) = ( 0.1428571 0.2983953 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2983953 0.1511855), wk = 0.0571429 k( 18) = ( 0.1428571 0.2983953 -0.3023710), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1511855), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.3023710), wk = 0.0142857 k( 22) = ( 0.2857143 0.1491976 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1491976 0.1511855), wk = 0.0571429 k( 24) = ( 0.2857143 0.1491976 -0.3023710), wk = 0.0285714 k( 25) = ( 0.2857143 0.2983953 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2983953 0.1511855), wk = 0.0571429 k( 27) = ( 0.2857143 0.2983953 -0.3023710), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1511855), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.3023710), wk = 0.0142857 k( 31) = ( 0.4285714 0.1491976 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1491976 0.1511855), wk = 0.0571429 k( 33) = ( 0.4285714 0.1491976 -0.3023710), wk = 0.0285714 k( 34) = ( 0.4285714 0.2983953 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2983953 0.1511855), wk = 0.0571429 k( 36) = ( 0.4285714 0.2983953 -0.3023710), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 48457 G-vectors FFT dimensions: ( 36, 48, 60) Smooth grid: 33261 G-vectors FFT dimensions: ( 32, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 248, 56) NL pseudopotentials 0.23 Mb ( 124, 124) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1347) G-vector shells 0.01 Mb ( 672) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 248, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.21 Mb ( 124, 2, 56) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 45.99924, renormalised to 46.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 3.6 total cpu time spent up to now is 10.7 secs total energy = -328.78338616 Ry Harris-Foulkes estimate = -328.80599304 Ry estimated scf accuracy < 0.05466517 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.2 secs total energy = -328.76325567 Ry Harris-Foulkes estimate = -328.81870479 Ry estimated scf accuracy < 0.13836573 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.5 secs total energy = -328.79047760 Ry Harris-Foulkes estimate = -328.80032118 Ry estimated scf accuracy < 0.03375047 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.5 secs total energy = -328.79563848 Ry Harris-Foulkes estimate = -328.79586575 Ry estimated scf accuracy < 0.00069827 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 2.5 total cpu time spent up to now is 23.9 secs total energy = -328.79574661 Ry Harris-Foulkes estimate = -328.79575715 Ry estimated scf accuracy < 0.00003348 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 27.3 secs total energy = -328.79575421 Ry Harris-Foulkes estimate = -328.79575485 Ry estimated scf accuracy < 0.00000151 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 30.6 secs total energy = -328.79575454 Ry Harris-Foulkes estimate = -328.79575455 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 2.5 total cpu time spent up to now is 34.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4167 PWs) bands (ev): -7.6690 -7.6690 -6.4367 -6.4367 -4.1362 -4.1362 -3.7574 -3.7574 1.6880 1.6880 2.6734 2.6734 2.9608 2.9608 3.4703 3.4703 4.1832 4.1832 4.5687 4.5687 4.6192 4.6192 4.6195 4.6195 4.8388 4.8388 5.2515 5.2515 5.3551 5.3551 5.4096 5.4096 5.4441 5.4441 5.5411 5.5411 5.6301 5.6301 6.4150 6.4150 6.4960 6.4960 8.8469 8.8469 9.0012 9.0012 9.2354 9.2354 9.9135 9.9135 10.8863 10.8863 11.8059 11.8059 11.8702 11.8702 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 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 0.1512 ( 4147 PWs) bands (ev): -7.5267 -7.5267 -6.6733 -6.6733 -4.0276 -4.0276 -3.7754 -3.7754 1.6459 1.6459 2.2637 2.2637 3.3275 3.3275 3.7225 3.7225 3.9852 3.9852 4.5497 4.5497 4.5644 4.5644 4.7885 4.7885 5.2410 5.2410 5.3026 5.3026 5.4213 5.4213 5.4550 5.4550 5.4933 5.4933 5.6129 5.6129 5.6549 5.6549 6.2746 6.2746 6.5733 6.5733 7.9696 7.9696 8.9590 8.9590 9.1969 9.1969 9.2543 9.2543 10.3224 10.3224 12.1486 12.1486 12.4576 12.4576 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 0.9997 0.9997 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 0.0000-0.3024 ( 4158 PWs) bands (ev): -7.1428 -7.1428 -7.1428 -7.1428 -3.8600 -3.8600 -3.8600 -3.8600 1.7627 1.7627 1.7627 1.7627 3.8190 3.8190 3.8190 3.8190 4.5385 4.5385 4.5385 4.5385 4.6047 4.6047 4.6047 4.6047 5.0147 5.0147 5.0147 5.0147 5.4693 5.4693 5.4693 5.4693 5.7345 5.7345 5.7345 5.7345 5.9384 5.9384 5.9384 5.9384 7.0316 7.0316 7.0316 7.0316 9.0869 9.0869 9.0869 9.0869 9.2954 9.2954 9.2954 9.2954 12.8384 12.8384 12.8385 12.8385 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 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 0.1492-0.0000 ( 4157 PWs) bands (ev): -7.5207 -7.5207 -6.4646 -6.4646 -4.1990 -4.1990 -4.0471 -4.0471 1.8918 1.8918 2.3308 2.3308 2.4849 2.4849 4.2002 4.2002 4.2632 4.2632 4.4618 4.4618 4.6501 4.6501 4.7957 4.7957 5.0784 5.0784 5.3674 5.3674 5.4003 5.4003 5.4114 5.4114 5.5518 5.5518 5.5786 5.5786 5.7038 5.7038 6.7263 6.7263 6.8648 6.8648 8.6139 8.6139 8.7201 8.7201 8.9825 8.9825 9.6690 9.6690 9.9329 9.9329 12.0944 12.0944 12.3940 12.3940 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 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 0.1492 0.1512 ( 4149 PWs) bands (ev): -7.3884 -7.3884 -6.6450 -6.6450 -4.2121 -4.2121 -4.0351 -4.0351 1.7752 1.7752 2.2887 2.2887 2.9888 2.9888 4.1736 4.1736 4.2835 4.2835 4.4153 4.4153 4.4659 4.4659 5.0232 5.0232 5.1346 5.1346 5.3369 5.3369 5.4417 5.4417 5.4654 5.4654 5.5639 5.5639 5.6704 5.6704 5.7553 5.7553 6.5608 6.5608 6.8258 6.8258 8.0396 8.0396 8.5960 8.5960 8.7700 8.7700 9.1082 9.1082 10.4572 10.4572 12.2107 12.2107 12.4307 12.4307 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 0.9584 0.9584 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 0.1492-0.3024 ( 4164 PWs) bands (ev): -7.0410 -7.0410 -7.0410 -7.0410 -4.1246 -4.1246 -4.1246 -4.1246 1.9509 1.9509 1.9509 1.9509 3.8436 3.8436 3.8436 3.8436 4.3363 4.3363 4.3363 4.3363 4.7920 4.7920 4.7920 4.7920 5.2291 5.2291 5.2291 5.2291 5.4683 5.4683 5.4683 5.4683 5.6629 5.6629 5.6629 5.6629 6.1347 6.1347 6.1347 6.1347 6.9213 6.9213 6.9213 6.9213 8.6793 8.6793 8.6793 8.6793 9.7728 9.7728 9.7728 9.7728 12.7130 12.7130 12.7130 12.7130 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 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 0.2984-0.0000 ( 4162 PWs) bands (ev): -7.1261 -7.1261 -6.6799 -6.6799 -4.3844 -4.3844 -4.3518 -4.3518 1.4738 1.4738 1.7372 1.7372 3.8107 3.8107 4.1406 4.1406 4.2338 4.2338 4.3531 4.3531 4.7288 4.7288 5.2037 5.2037 5.2670 5.2670 5.3583 5.3583 5.4505 5.4505 5.5319 5.5319 5.5568 5.5568 5.6635 5.6635 6.3553 6.3553 7.4047 7.4047 7.5035 7.5035 7.7495 7.7495 8.2045 8.2045 8.4706 8.4706 9.2520 9.2520 9.6591 9.6591 11.8498 11.8498 12.2883 12.2883 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2984 0.1512 ( 4157 PWs) bands (ev): -7.0365 -7.0365 -6.7080 -6.7080 -4.5219 -4.5219 -4.4098 -4.4098 1.7308 1.7308 2.2065 2.2065 3.3546 3.3546 4.1369 4.1369 4.1965 4.1965 4.2130 4.2130 4.9154 4.9154 5.2346 5.2346 5.3185 5.3185 5.3537 5.3537 5.4477 5.4477 5.5358 5.5358 5.6223 5.6223 5.8407 5.8407 6.4490 6.4490 7.0193 7.0193 7.2789 7.2789 7.5165 7.5165 7.8602 7.8602 8.1100 8.1100 9.6818 9.6818 10.2420 10.2420 11.7528 11.7528 12.2977 12.2977 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 0.1153 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2984-0.3024 ( 4158 PWs) bands (ev): -6.8416 -6.8416 -6.8416 -6.8416 -4.5609 -4.5609 -4.5609 -4.5609 2.4071 2.4071 2.4071 2.4071 3.3669 3.3669 3.3669 3.3669 4.1545 4.1545 4.1545 4.1545 5.1755 5.1755 5.1755 5.1755 5.3473 5.3473 5.3473 5.3473 5.4758 5.4758 5.4758 5.4758 6.0965 6.0965 6.0965 6.0965 6.6822 6.6822 6.6822 6.6822 6.8448 6.8448 6.8448 6.8448 7.7868 7.7868 7.7868 7.7868 10.3986 10.3986 10.3986 10.3986 12.1029 12.1029 12.1029 12.1029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 4165 PWs) bands (ev): -7.5615 -7.5615 -6.4254 -6.4254 -4.0687 -4.0687 -3.7219 -3.7219 1.8546 1.8546 2.6592 2.6592 2.8895 2.8895 3.3826 3.3826 4.0250 4.0250 4.2081 4.2081 4.5378 4.5378 4.7084 4.7084 4.8626 4.8626 5.0789 5.0789 5.2885 5.2885 5.4071 5.4071 5.4731 5.4731 5.5262 5.5262 5.7573 5.7573 6.1670 6.1670 6.6307 6.6307 8.3576 8.3576 8.4331 8.4331 8.7664 8.7664 9.9252 9.9252 10.7912 10.7912 11.8802 11.8802 12.7003 12.7003 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 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 = 0.1429-0.0000 0.1512 ( 4145 PWs) bands (ev): -7.4261 -7.4261 -6.6347 -6.6347 -3.9839 -3.9839 -3.7464 -3.7464 1.7909 1.7909 2.2956 2.2956 3.3153 3.3153 3.5205 3.5205 3.9855 3.9855 4.1556 4.1556 4.4726 4.4726 4.8287 4.8287 4.8779 4.8779 5.2722 5.2722 5.3577 5.3577 5.4432 5.4432 5.5495 5.5495 5.6306 5.6306 5.7869 5.7869 6.1164 6.1164 6.7625 6.7625 7.8250 7.8250 8.3981 8.3981 8.5009 8.5009 9.5561 9.5561 10.3685 10.3685 12.1235 12.1235 12.9064 12.9064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.3024 ( 4158 PWs) bands (ev): -7.0650 -7.0650 -7.0646 -7.0646 -3.8376 -3.8376 -3.8361 -3.8361 1.8536 1.8536 1.8685 1.8685 3.7589 3.7589 3.7643 3.7643 4.2321 4.2321 4.2484 4.2484 4.4467 4.4467 4.4903 4.4903 4.9233 4.9233 5.0009 5.0009 5.4354 5.4354 5.4772 5.4772 5.6329 5.6329 5.6337 5.6337 6.0299 6.0299 6.0450 6.0450 7.1740 7.1740 7.2469 7.2469 8.2587 8.2587 8.2659 8.2659 9.6186 9.6186 9.7284 9.7284 12.9258 12.9258 12.9387 12.9387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1492-0.0000 ( 4154 PWs) bands (ev): -7.4198 -7.4198 -6.4481 -6.4481 -4.1351 -4.1351 -3.9892 -3.9892 1.9643 1.9643 2.3942 2.3942 2.5832 2.5832 3.8806 3.8806 4.1651 4.1651 4.2817 4.2817 4.6054 4.6054 4.7679 4.7679 4.8515 4.8515 5.2276 5.2276 5.3242 5.3242 5.4060 5.4060 5.5129 5.5129 5.5678 5.5678 5.8359 5.8359 6.4006 6.4006 7.0490 7.0490 7.7070 7.7070 8.2002 8.2002 8.9103 8.9103 9.8592 9.8592 10.0917 10.0917 12.5423 12.5423 12.9077 12.9078 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 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 0.1492 0.1512 ( 4154 PWs) bands (ev): -7.2945 -7.2945 -6.6081 -6.6081 -4.1496 -4.1496 -3.9896 -3.9896 1.8631 1.8631 2.3343 2.3343 2.9542 2.9542 3.9929 3.9929 4.1503 4.1503 4.2311 4.2311 4.5097 4.5097 4.8611 4.8611 4.9183 4.9183 5.2260 5.2260 5.3596 5.3596 5.4608 5.4608 5.5485 5.5485 5.6437 5.6437 5.8762 5.8762 6.3227 6.3227 7.0218 7.0218 7.5775 7.5775 7.9697 7.9697 8.4545 8.4545 9.6196 9.6196 10.4493 10.4493 12.3349 12.3349 13.0740 13.0740 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1492-0.3024 ( 4144 PWs) bands (ev): -6.9695 -6.9695 -6.9691 -6.9691 -4.0771 -4.0771 -4.0760 -4.0760 1.9892 1.9892 2.0030 2.0030 3.7155 3.7155 3.7237 3.7237 4.1756 4.1756 4.1897 4.1897 4.7434 4.7434 4.7544 4.7544 5.0504 5.0504 5.1125 5.1125 5.4104 5.4104 5.4391 5.4391 5.5661 5.5661 5.5732 5.5732 6.2234 6.2234 6.2266 6.2266 6.9234 6.9234 6.9750 6.9750 8.0852 8.0852 8.0863 8.0863 10.0082 10.0082 10.0859 10.0859 12.8557 12.8557 12.8650 12.8650 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 0.4471 0.4471 0.4269 0.4269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2984-0.0000 ( 4152 PWs) bands (ev): -7.0469 -7.0469 -6.6373 -6.6373 -4.3140 -4.3140 -4.2893 -4.2893 1.6079 1.6079 1.8834 1.8834 3.5999 3.5999 4.0497 4.0497 4.0732 4.0732 4.3432 4.3432 4.6255 4.6255 5.0583 5.0583 5.0882 5.0882 5.2473 5.2473 5.4122 5.4122 5.4827 5.4827 5.5573 5.5573 5.6371 5.6371 6.1126 6.1126 6.6110 6.6110 6.8966 6.8966 7.5136 7.5136 7.9650 7.9650 8.8613 8.8613 9.6146 9.6146 9.9849 9.9849 12.6065 12.6065 12.9623 12.9623 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 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 = 0.1429 0.2984 0.1512 ( 4144 PWs) bands (ev): -6.9637 -6.9637 -6.6633 -6.6633 -4.4358 -4.4358 -4.3419 -4.3419 1.8211 1.8211 2.2710 2.2710 3.2015 3.2015 3.8323 3.8323 4.1479 4.1479 4.2893 4.2893 4.9011 4.9011 5.1127 5.1127 5.2228 5.2228 5.2910 5.2910 5.3606 5.3606 5.4716 5.4716 5.5847 5.5847 5.7456 5.7456 5.9922 5.9922 6.6072 6.6072 6.8226 6.8226 7.4732 7.4732 7.7176 7.7176 8.3268 8.3268 9.9516 9.9516 10.2111 10.2111 12.3355 12.3355 12.8122 12.8122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2984-0.3024 ( 4142 PWs) bands (ev): -6.7848 -6.7848 -6.7847 -6.7847 -4.4744 -4.4744 -4.4740 -4.4740 2.3914 2.3914 2.4023 2.4023 3.1699 3.1699 3.1798 3.1798 4.2288 4.2288 4.2327 4.2327 5.1505 5.1505 5.1690 5.1690 5.2741 5.2741 5.3009 5.3009 5.3975 5.3975 5.4274 5.4274 5.7019 5.7019 5.7202 5.7202 6.3864 6.3864 6.4010 6.4010 6.9634 6.9634 6.9975 6.9975 7.6323 7.6323 7.6353 7.6353 10.3724 10.3724 10.3974 10.3974 12.4615 12.4615 12.4620 12.4620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 4131 PWs) bands (ev): -7.2711 -7.2711 -6.4403 -6.4403 -3.8991 -3.8991 -3.6497 -3.6497 2.2358 2.2358 2.3978 2.3978 2.5140 2.5140 3.2904 3.2904 3.8091 3.8091 4.1937 4.1937 4.2745 4.2745 4.3495 4.3495 4.6008 4.6008 5.2494 5.2494 5.4134 5.4134 5.4768 5.4768 5.5324 5.5324 5.5693 5.5693 5.7683 5.7683 5.9205 5.9205 6.8354 6.8354 7.1384 7.1384 7.7229 7.7229 8.1490 8.1490 9.6193 9.6193 10.4204 10.4204 11.3983 11.3983 12.9731 12.9732 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 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1512 ( 4137 PWs) bands (ev): -7.1597 -7.1597 -6.5717 -6.5717 -3.8765 -3.8765 -3.6921 -3.6921 2.1554 2.1554 2.2447 2.2447 2.5238 2.5238 3.6935 3.6935 3.7478 3.7478 4.0112 4.0112 4.1260 4.1260 4.6755 4.6755 5.0207 5.0207 5.1607 5.1607 5.3479 5.3479 5.3945 5.3945 5.5937 5.5937 5.6682 5.6682 5.7849 5.7849 5.9366 5.9366 6.9880 6.9880 7.1707 7.1707 7.2134 7.2134 8.0169 8.0169 9.8597 9.8597 10.2088 10.2088 11.4299 11.4299 13.1439 13.1439 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 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.3024 ( 4140 PWs) bands (ev): -6.8765 -6.8765 -6.8758 -6.8758 -3.7944 -3.7944 -3.7917 -3.7917 2.0004 2.0004 2.0479 2.0479 3.0832 3.0832 3.1099 3.1099 4.0224 4.0224 4.0475 4.0475 4.5887 4.5887 4.6177 4.6177 5.1429 5.1429 5.2107 5.2107 5.3769 5.3769 5.3800 5.3800 5.5062 5.5062 5.5385 5.5385 5.9837 5.9837 5.9998 5.9998 6.8759 6.8759 6.9382 6.9382 7.5089 7.5089 7.5126 7.5126 10.0260 10.0260 10.1084 10.1084 12.0778 12.0778 12.1195 12.1195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1492-0.0000 ( 4153 PWs) bands (ev): -7.1503 -7.1503 -6.4430 -6.4430 -3.9781 -3.9781 -3.8610 -3.8610 2.0978 2.0978 2.4056 2.4056 2.7216 2.7216 3.3370 3.3370 3.8459 3.8459 4.0871 4.0871 4.3313 4.3313 4.4306 4.4306 4.7512 4.7512 5.2022 5.2022 5.3331 5.3331 5.3966 5.3966 5.4937 5.4937 5.5550 5.5550 5.8198 5.8198 6.0298 6.0298 6.7592 6.7592 7.1483 7.1483 7.4856 7.4856 8.3759 8.3759 9.7857 9.7857 10.3409 10.3409 12.2425 12.2425 13.3687 13.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1492 0.1512 ( 4143 PWs) bands (ev): -7.0487 -7.0487 -6.5445 -6.5445 -3.9996 -3.9996 -3.8890 -3.8890 1.9342 1.9342 2.3639 2.3639 2.7607 2.7607 3.5012 3.5012 3.8490 3.8490 4.1222 4.1222 4.3856 4.3856 4.5393 4.5393 4.9398 4.9398 5.2223 5.2223 5.3248 5.3248 5.4328 5.4328 5.5319 5.5319 5.6454 5.6454 5.8198 5.8198 6.0857 6.0857 6.6033 6.6033 7.0938 7.0938 7.3170 7.3170 8.3134 8.3134 10.0683 10.0683 10.2489 10.2489 11.9100 11.9100 12.8828 12.8828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1492-0.3024 ( 4128 PWs) bands (ev): -6.7977 -6.7977 -6.7971 -6.7971 -3.9686 -3.9686 -3.9665 -3.9665 1.9612 1.9612 1.9917 1.9917 3.2759 3.2759 3.2813 3.2813 3.9841 3.9841 4.0004 4.0004 4.6041 4.6041 4.6054 4.6054 5.1725 5.1725 5.2572 5.2572 5.3574 5.3574 5.3700 5.3700 5.5269 5.5269 5.5648 5.5648 6.0684 6.0684 6.1043 6.1043 6.6355 6.6355 6.6654 6.6654 7.7190 7.7190 7.7555 7.7555 10.1940 10.1940 10.2680 10.2680 12.1068 12.1068 12.1272 12.1272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2984-0.0000 ( 4151 PWs) bands (ev): -6.8462 -6.8462 -6.5496 -6.5496 -4.1495 -4.1495 -4.1409 -4.1409 1.9576 1.9576 2.2938 2.2938 3.1631 3.1631 3.4728 3.4728 3.6687 3.6687 4.2710 4.2710 4.3898 4.3898 4.4293 4.4293 4.7749 4.7749 5.0357 5.0357 5.3225 5.3225 5.4176 5.4176 5.4652 5.4652 5.5655 5.5655 5.8615 5.8615 5.9194 5.9194 6.6134 6.6134 6.6827 6.6827 8.1516 8.1516 8.9938 8.9938 9.9846 9.9846 10.3187 10.3187 13.3240 13.3240 13.6200 13.6200 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 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2984 0.1512 ( 4146 PWs) bands (ev): -6.7823 -6.7823 -6.5668 -6.5668 -4.2275 -4.2275 -4.1808 -4.1808 1.9528 1.9528 2.4137 2.4137 2.8270 2.8270 3.3442 3.3442 3.8205 3.8205 4.1806 4.1806 4.6504 4.6504 4.7045 4.7045 5.0006 5.0006 5.0636 5.0636 5.3382 5.3382 5.4226 5.4226 5.5063 5.5063 5.5671 5.5671 5.7747 5.7747 5.9036 5.9036 6.6080 6.6080 7.1150 7.1150 7.9717 7.9717 8.6545 8.6545 9.7524 9.7524 10.3008 10.3008 12.5951 12.5951 13.1457 13.1457 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2984-0.3024 ( 4138 PWs) bands (ev): -6.6510 -6.6510 -6.6507 -6.6507 -4.2632 -4.2632 -4.2625 -4.2625 2.2096 2.2096 2.2275 2.2275 2.8084 2.8084 2.8184 2.8184 4.2813 4.2813 4.2849 4.2849 4.6907 4.6907 4.6939 4.6939 5.1995 5.1995 5.2909 5.2909 5.3629 5.3629 5.4066 5.4066 5.5606 5.5606 5.5995 5.5995 5.8070 5.8070 5.8112 5.8112 7.1748 7.1748 7.1967 7.1967 7.7347 7.7347 7.7757 7.7757 10.0076 10.0076 10.0367 10.0367 12.5207 12.5207 12.5208 12.5208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 4156 PWs) bands (ev): -6.8964 -6.8964 -6.5853 -6.5853 -3.7178 -3.7178 -3.6258 -3.6258 1.8947 1.8947 2.0480 2.0480 3.0149 3.0149 3.3661 3.3661 3.6530 3.6530 3.7461 3.7461 4.0770 4.0770 4.2730 4.2730 4.8265 4.8265 5.1408 5.1408 5.4313 5.4313 5.4789 5.4789 5.5883 5.5883 5.6583 5.6583 5.7879 5.7879 6.0229 6.0229 6.5177 6.5177 7.0585 7.0585 7.1845 7.1845 7.4662 7.4662 9.4501 9.4501 9.8427 9.8427 11.2944 11.2944 11.8325 11.8325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1512 ( 4153 PWs) bands (ev): -6.8365 -6.8365 -6.6127 -6.6127 -3.7578 -3.7578 -3.6844 -3.6844 1.9015 1.9015 1.9469 1.9469 2.7769 2.7769 3.2915 3.2915 3.8028 3.8028 3.9639 3.9639 4.4369 4.4369 4.7826 4.7826 4.8475 4.8475 5.1208 5.1208 5.3832 5.3832 5.4538 5.4538 5.5542 5.5542 5.6472 5.6472 5.7064 5.7064 5.7370 5.7370 6.4010 6.4010 6.5785 6.5785 7.3614 7.3614 7.6491 7.6491 9.8733 9.8733 9.9432 9.9432 11.4591 11.4591 12.1629 12.1629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.3024 ( 4140 PWs) bands (ev): -6.7086 -6.7086 -6.7077 -6.7077 -3.7715 -3.7715 -3.7683 -3.7683 1.8423 1.8423 1.8993 1.8993 2.9345 2.9345 2.9640 2.9640 3.9375 3.9375 3.9762 3.9762 4.9339 4.9339 4.9455 4.9455 5.2428 5.2428 5.2806 5.2806 5.3526 5.3526 5.3532 5.3532 5.5075 5.5075 5.5267 5.5267 5.7036 5.7036 5.7845 5.7845 6.1101 6.1101 6.1670 6.1670 7.4639 7.4639 7.5078 7.5078 10.1538 10.1538 10.1848 10.1848 11.7138 11.7138 11.8262 11.8263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1492-0.0000 ( 4135 PWs) bands (ev): -6.8127 -6.8127 -6.5488 -6.5488 -3.8229 -3.8229 -3.7755 -3.7755 2.0814 2.0814 2.1217 2.1217 2.9253 2.9253 3.2375 3.2375 3.5342 3.5342 3.7868 3.7868 4.2063 4.2063 4.2956 4.2956 4.9645 4.9645 5.0808 5.0808 5.3360 5.3360 5.4418 5.4418 5.5095 5.5095 5.5581 5.5581 5.6363 5.6363 5.6930 5.6930 6.5909 6.5909 6.7956 6.7956 7.4095 7.4095 7.7346 7.7346 9.9165 9.9165 10.2212 10.2212 12.1977 12.1977 12.7072 12.7072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1492 0.1512 ( 4140 PWs) bands (ev): -6.7587 -6.7587 -6.5689 -6.5689 -3.8601 -3.8601 -3.8196 -3.8196 1.6844 1.6844 2.1948 2.1948 2.8447 2.8447 3.3929 3.3929 3.5069 3.5069 4.0248 4.0248 4.5211 4.5211 4.5819 4.5819 4.8260 4.8260 5.0815 5.0815 5.3279 5.3279 5.4364 5.4364 5.4865 5.4865 5.5998 5.5998 5.6399 5.6399 5.7238 5.7238 6.2880 6.2880 7.0692 7.0692 7.4201 7.4201 7.9532 7.9532 9.7804 9.7804 10.4412 10.4412 11.8124 11.8124 12.3048 12.3048 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1492-0.3024 ( 4144 PWs) bands (ev): -6.6471 -6.6471 -6.6463 -6.6463 -3.8818 -3.8818 -3.8793 -3.8793 1.7155 1.7155 1.7456 1.7456 3.1875 3.1875 3.2259 3.2259 3.7517 3.7517 3.8294 3.8294 4.6361 4.6361 4.6788 4.6788 5.2342 5.2342 5.2472 5.2472 5.3783 5.3783 5.4072 5.4072 5.5408 5.5408 5.5444 5.5444 5.6837 5.6837 5.6935 5.6935 6.5071 6.5071 6.5101 6.5101 7.7984 7.7984 7.8615 7.8615 10.2118 10.2118 10.2847 10.2847 11.4333 11.4333 11.4598 11.4598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2984-0.0000 ( 4130 PWs) bands (ev): -6.6290 -6.6290 -6.5187 -6.5187 -4.0134 -4.0134 -4.0108 -4.0108 2.3396 2.3396 2.6511 2.6511 2.8701 2.8701 3.1459 3.1459 3.2269 3.2269 3.6527 3.6527 4.1506 4.1506 4.2759 4.2759 4.4306 4.4306 4.7071 4.7071 5.2603 5.2603 5.3838 5.3838 5.4574 5.4574 5.5267 5.5267 5.6308 5.6308 5.6545 5.6545 6.5618 6.5618 6.6068 6.6068 8.4250 8.4250 8.8086 8.8086 10.2551 10.2551 10.4309 10.4309 13.4430 13.4430 13.6115 13.6115 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 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 = 0.4286 0.2984 0.1512 ( 4143 PWs) bands (ev): -6.5951 -6.5951 -6.5157 -6.5157 -4.0438 -4.0438 -4.0405 -4.0405 1.8956 1.8956 2.4151 2.4151 2.5480 2.5480 2.9721 2.9721 3.5623 3.5623 4.1813 4.1813 4.3574 4.3574 4.5947 4.5947 4.6670 4.6670 4.7582 4.7582 5.3639 5.3639 5.4276 5.4276 5.5013 5.5013 5.5303 5.5303 5.6519 5.6519 5.6846 5.6846 6.6147 6.6147 7.0165 7.0165 8.2676 8.2676 8.6534 8.6534 9.6803 9.6803 10.2186 10.2186 12.5426 12.5426 13.1515 13.1515 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 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 = 0.4286 0.2984-0.3024 ( 4140 PWs) bands (ev): -6.5366 -6.5366 -6.5363 -6.5363 -4.0734 -4.0734 -4.0724 -4.0724 1.8909 1.8909 1.9025 1.9025 2.5409 2.5409 2.5452 2.5452 4.1949 4.1949 4.2081 4.2081 4.5075 4.5075 4.5343 4.5343 5.1295 5.1295 5.1426 5.1426 5.3925 5.3925 5.3942 5.3942 5.5474 5.5474 5.5520 5.5520 5.7037 5.7037 5.7037 5.7037 7.2691 7.2691 7.3063 7.3063 7.9906 7.9906 8.0631 8.0631 9.4990 9.4990 9.5465 9.5465 12.4386 12.4386 12.4400 12.4400 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 0.9988 0.9988 0.8032 0.8032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0823 ev ! total energy = -328.79575455 Ry Harris-Foulkes estimate = -328.79575455 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -108.63564585 Ry hartree contribution = 97.01698212 Ry xc contribution = -114.99955876 Ry ewald contribution = -202.17738757 Ry smearing contrib. (-TS) = -0.00014449 Ry convergence has been achieved in 8 iterations Writing output data file CuSe2.save init_run : 1.21s CPU 1.32s WALL ( 1 calls) electrons : 30.61s CPU 31.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.11s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.07s CPU 26.82s WALL ( 9 calls) sum_band : 4.19s CPU 4.26s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.32s CPU 0.34s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 684 calls) cegterg : 25.07s CPU 25.38s WALL ( 324 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.79s WALL ( 324 calls) addusdens : 0.18s CPU 0.19s WALL ( 9 calls) Called by *egterg: h_psi : 16.30s CPU 16.73s WALL ( 1151 calls) s_psi : 0.86s CPU 0.92s WALL ( 1151 calls) g_psi : 0.06s CPU 0.04s WALL ( 791 calls) cdiaghg : 6.18s CPU 5.97s WALL ( 1079 calls) cegterg:over : 0.76s CPU 0.83s WALL ( 791 calls) cegterg:upda : 0.68s CPU 0.66s WALL ( 791 calls) cegterg:last : 0.25s CPU 0.28s WALL ( 324 calls) cdiaghg:chol : 0.41s CPU 0.35s WALL ( 1079 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 1079 calls) cdiaghg:para : 0.23s CPU 0.35s WALL ( 2158 calls) Called by h_psi: h_psi:vloc : 13.81s CPU 14.34s WALL ( 1151 calls) h_psi:vnl : 2.42s CPU 2.34s WALL ( 1151 calls) add_vuspsi : 1.13s CPU 1.10s WALL ( 1151 calls) General routines calbec : 1.64s CPU 1.59s WALL ( 1475 calls) fft : 0.04s CPU 0.05s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 15.48s CPU 16.08s WALL ( 230812 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 6.52s CPU 6.82s WALL ( 231157 calls) PWSCF : 34.76s CPU 37.68s WALL This run was terminated on: 17:52:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=