Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:14: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 11 4425 4425 609 Max 44 44 12 4434 4434 626 Sum 3121 3121 835 318889 318889 44349 bravais-lattice index = 14 lattice parameter (alat) = 10.8281 a.u. unit-cell volume = 3297.4016 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.828130 celldm(2)= 1.043630 celldm(3)= 2.488656 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 1.043630 0.000000 ) a(3) = ( 0.000000 0.000000 2.488656 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.958194 -0.000000 ) b(3) = ( 0.000000 0.000000 0.401823 ) PseudoPot. # 1 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Re 15.00 186.20700 Re( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2443281 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5218150 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5218150 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2443281 ) 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2443281 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5218150 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5218150 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2443281 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1339411), wk = 0.0266667 k( 3) = ( 0.0000000 0.1916388 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1916388 0.1339411), wk = 0.0533333 k( 5) = ( 0.0000000 0.3832776 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3832776 0.1339411), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1339411), wk = 0.0533333 k( 9) = ( 0.2000000 0.1916388 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1916388 0.1339411), wk = 0.1066667 k( 11) = ( 0.2000000 0.3832776 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3832776 0.1339411), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1339411), wk = 0.0533333 k( 15) = ( 0.4000000 0.1916388 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1916388 0.1339411), wk = 0.1066667 k( 17) = ( 0.4000000 0.3832776 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3832776 0.1339411), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.1066667 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 318889 G-vectors FFT dimensions: ( 64, 72, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.02 Mb ( 1142, 116) NL pseudopotentials 3.35 Mb ( 571, 384) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4427) G-vector shells 0.02 Mb ( 2234) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.09 Mb ( 1142, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.36 Mb ( 384, 2, 116) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.84599, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 106.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.47E-04, avg # of iterations = 3.7 total cpu time spent up to now is 56.7 secs total energy = -869.08837436 Ry Harris-Foulkes estimate = -869.44702053 Ry estimated scf accuracy < 0.47873015 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 4.1 total cpu time spent up to now is 85.3 secs total energy = -868.94066889 Ry Harris-Foulkes estimate = -869.50624351 Ry estimated scf accuracy < 1.52829668 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 3.3 total cpu time spent up to now is 109.6 secs total energy = -869.26816051 Ry Harris-Foulkes estimate = -869.31021543 Ry estimated scf accuracy < 0.13400346 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.2 total cpu time spent up to now is 130.8 secs total energy = -869.27939754 Ry Harris-Foulkes estimate = -869.29036089 Ry estimated scf accuracy < 0.04687989 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 2.0 total cpu time spent up to now is 149.7 secs total energy = -869.28304881 Ry Harris-Foulkes estimate = -869.28492805 Ry estimated scf accuracy < 0.00742646 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-06, avg # of iterations = 4.5 total cpu time spent up to now is 174.7 secs total energy = -869.28477322 Ry Harris-Foulkes estimate = -869.28488657 Ry estimated scf accuracy < 0.00065894 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 3.2 total cpu time spent up to now is 196.2 secs total energy = -869.28480921 Ry Harris-Foulkes estimate = -869.28497765 Ry estimated scf accuracy < 0.00070788 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 2.1 total cpu time spent up to now is 215.9 secs total energy = -869.28483219 Ry Harris-Foulkes estimate = -869.28485465 Ry estimated scf accuracy < 0.00012079 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 3.4 total cpu time spent up to now is 237.9 secs total energy = -869.28483714 Ry Harris-Foulkes estimate = -869.28484268 Ry estimated scf accuracy < 0.00002305 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 3.0 total cpu time spent up to now is 260.0 secs total energy = -869.28483887 Ry Harris-Foulkes estimate = -869.28483970 Ry estimated scf accuracy < 0.00000224 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 4.1 total cpu time spent up to now is 284.5 secs total energy = -869.28483949 Ry Harris-Foulkes estimate = -869.28483952 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.0 total cpu time spent up to now is 311.0 secs total energy = -869.28483953 Ry Harris-Foulkes estimate = -869.28483953 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 333.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39875 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0217 -45.0217 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1240 -34.1240 -34.1236 -34.1236 -34.1234 -34.1234 -34.1229 -34.1229 -34.0674 -34.0674 -34.0672 -34.0672 -34.0672 -34.0672 -34.0670 -34.0670 -17.1462 -17.1462 -17.1254 -17.1254 -17.1187 -17.1187 -17.0977 -17.0977 -5.9620 -5.9620 -5.8890 -5.8890 -5.8732 -5.8732 -5.7994 -5.7994 -4.6102 -4.6102 -4.5056 -4.5056 -4.4784 -4.4784 -4.4213 -4.4213 -4.3510 -4.3510 -4.3468 -4.3468 -4.3381 -4.3381 -4.2945 -4.2945 1.2141 1.2141 1.9191 1.9191 1.9792 1.9792 2.7476 2.7476 3.2649 3.2649 3.2726 3.2726 3.2824 3.2824 3.3226 3.3226 3.3336 3.3336 3.3438 3.3438 3.4055 3.4055 3.5914 3.5914 3.9243 3.9243 3.9373 3.9373 3.9614 3.9614 4.0168 4.0168 4.1544 4.1544 4.1634 4.1634 4.1668 4.1668 4.2234 4.2234 4.2552 4.2552 4.3062 4.3062 4.4079 4.4079 4.4166 4.4166 5.6601 5.6601 6.4555 6.4555 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 1.0000 1.0000 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 0.3630 0.3630 0.2280 0.2280 0.1867 0.1867 0.0036 0.0036 0.0003 0.0003 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 0.1339 ( 39869 PWs) bands (ev): -75.0842 -75.0842 -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -45.0217 -45.0217 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1240 -34.1240 -34.1238 -34.1238 -34.1232 -34.1232 -34.1230 -34.1230 -34.0674 -34.0674 -34.0673 -34.0673 -34.0671 -34.0671 -34.0671 -34.0671 -17.1431 -17.1431 -17.1345 -17.1345 -17.1096 -17.1096 -17.1009 -17.1009 -5.9513 -5.9513 -5.9221 -5.9221 -5.8399 -5.8399 -5.8103 -5.8103 -4.5954 -4.5954 -4.5536 -4.5536 -4.4381 -4.4381 -4.4218 -4.4218 -4.3465 -4.3465 -4.3423 -4.3423 -4.3371 -4.3371 -4.3112 -4.3112 1.3100 1.3100 1.5749 1.5749 2.3417 2.3417 2.6405 2.6405 3.2671 3.2671 3.2781 3.2781 3.2841 3.2841 3.3115 3.3115 3.3463 3.3463 3.3811 3.3811 3.3865 3.3865 3.4931 3.4931 3.9155 3.9155 3.9259 3.9259 3.9962 3.9962 4.0518 4.0518 4.1374 4.1374 4.1641 4.1641 4.1706 4.1706 4.1924 4.1924 4.3207 4.3207 4.3457 4.3457 4.3839 4.3839 4.3925 4.3925 5.8349 5.8349 6.2249 6.2249 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.6664 0.6664 0.2189 0.2189 0.1478 0.1478 0.0338 0.0338 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 0.1916-0.0000 ( 39878 PWs) bands (ev): -75.0842 -75.0842 -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -45.0217 -45.0217 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1240 -34.1240 -34.1236 -34.1236 -34.1233 -34.1233 -34.1230 -34.1230 -34.0674 -34.0674 -34.0672 -34.0672 -34.0672 -34.0672 -34.0671 -34.0671 -17.1438 -17.1438 -17.1270 -17.1270 -17.1164 -17.1164 -17.0994 -17.0994 -5.9586 -5.9586 -5.9000 -5.9000 -5.8717 -5.8717 -5.8122 -5.8122 -4.6039 -4.6039 -4.5296 -4.5296 -4.4681 -4.4681 -4.4353 -4.4353 -4.3851 -4.3851 -4.3550 -4.3550 -4.3270 -4.3270 -4.2970 -4.2970 1.4144 1.4144 2.0417 2.0417 2.1495 2.1495 2.8721 2.8721 3.3218 3.3218 3.3261 3.3261 3.3316 3.3316 3.3546 3.3546 3.3597 3.3597 3.3644 3.3644 3.3990 3.3990 3.5634 3.5634 3.9850 3.9850 4.0060 4.0060 4.0255 4.0255 4.0340 4.0340 4.1413 4.1413 4.1723 4.1723 4.2039 4.2039 4.2277 4.2277 4.2618 4.2618 4.3563 4.3563 4.3856 4.3856 4.4295 4.4295 5.3707 5.3707 5.4994 5.4994 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 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 0.9997 0.9997 0.6000 0.6000 0.1325 0.1325 0.0148 0.0148 0.0026 0.0026 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 = 0.0000 0.1916 0.1339 ( 39843 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0217 -45.0217 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1239 -34.1239 -34.1238 -34.1238 -34.1232 -34.1232 -34.1230 -34.1230 -34.0674 -34.0674 -34.0673 -34.0673 -34.0671 -34.0671 -34.0671 -34.0671 -17.1411 -17.1411 -17.1337 -17.1337 -17.1097 -17.1097 -17.1022 -17.1022 -5.9492 -5.9492 -5.9242 -5.9242 -5.8473 -5.8473 -5.8218 -5.8218 -4.5925 -4.5925 -4.5588 -4.5588 -4.4478 -4.4478 -4.4299 -4.4299 -4.3818 -4.3818 -4.3636 -4.3636 -4.3219 -4.3219 -4.3049 -4.3049 1.5020 1.5020 1.7445 1.7445 2.4710 2.4710 2.7634 2.7634 3.3156 3.3156 3.3259 3.3259 3.3363 3.3363 3.3513 3.3513 3.3652 3.3652 3.3897 3.3897 3.4003 3.4003 3.4882 3.4882 3.9843 3.9843 4.0012 4.0012 4.0465 4.0465 4.0817 4.0817 4.1351 4.1351 4.1538 4.1538 4.1851 4.1851 4.2294 4.2294 4.3069 4.3069 4.3461 4.3461 4.3634 4.3634 4.4011 4.4011 5.5964 5.5964 5.6184 5.6184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9917 0.9917 0.7025 0.7025 0.3739 0.3739 0.0565 0.0565 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 k = 0.0000 0.3833-0.0000 ( 39896 PWs) bands (ev): -75.0842 -75.0842 -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -45.0217 -45.0217 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1239 -34.1239 -34.1237 -34.1237 -34.1232 -34.1232 -34.1231 -34.1231 -34.0673 -34.0673 -34.0673 -34.0673 -34.0672 -34.0672 -34.0671 -34.0671 -17.1380 -17.1380 -17.1316 -17.1316 -17.1106 -17.1106 -17.1041 -17.1041 -5.9465 -5.9465 -5.9242 -5.9242 -5.8626 -5.8626 -5.8400 -5.8400 -4.5848 -4.5848 -4.5583 -4.5583 -4.4756 -4.4756 -4.4644 -4.4644 -4.3994 -4.3994 -4.3855 -4.3855 -4.3152 -4.3152 -4.3040 -4.3040 1.8818 1.8818 2.1776 2.1776 2.5730 2.5730 2.9441 2.9441 3.3754 3.3754 3.3833 3.3833 3.3892 3.3892 3.3995 3.3995 3.4242 3.4242 3.4487 3.4487 3.4961 3.4961 3.5536 3.5536 4.0411 4.0411 4.0669 4.0669 4.1117 4.1117 4.1882 4.1882 4.2041 4.2041 4.2131 4.2131 4.2384 4.2384 4.2966 4.2966 4.3118 4.3118 4.3609 4.3609 4.4058 4.4058 4.4113 4.4113 4.6360 4.6360 4.6859 4.6859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9972 0.9972 0.9293 0.9293 0.0455 0.0455 0.0146 0.0146 0.0076 0.0076 0.0012 0.0012 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 0.3833 0.1339 ( 39881 PWs) bands (ev): -75.0842 -75.0842 -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1239 -34.1239 -34.1238 -34.1238 -34.1232 -34.1232 -34.1231 -34.1231 -34.0673 -34.0673 -34.0673 -34.0673 -34.0672 -34.0672 -34.0671 -34.0671 -17.1367 -17.1367 -17.1335 -17.1335 -17.1087 -17.1087 -17.1055 -17.1055 -5.9418 -5.9418 -5.9309 -5.9309 -5.8559 -5.8559 -5.8448 -5.8448 -4.5820 -4.5820 -4.5685 -4.5685 -4.4665 -4.4665 -4.4564 -4.4564 -4.4020 -4.4020 -4.3937 -4.3937 -4.3124 -4.3124 -4.3057 -4.3057 1.9381 1.9381 2.0774 2.0774 2.6854 2.6854 2.8634 2.8634 3.3738 3.3738 3.3807 3.3807 3.3928 3.3928 3.3991 3.3991 3.4403 3.4403 3.4532 3.4532 3.4873 3.4873 3.5089 3.5089 4.0570 4.0570 4.0713 4.0713 4.1167 4.1167 4.1546 4.1546 4.1997 4.1997 4.2130 4.2130 4.2374 4.2374 4.2793 4.2793 4.3037 4.3037 4.3094 4.3094 4.3607 4.3607 4.3870 4.3870 4.8952 4.8952 5.0192 5.0192 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9961 0.9961 0.9009 0.9009 0.3596 0.3596 0.0201 0.0201 0.0076 0.0076 0.0013 0.0013 0.0001 0.0001 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 = 0.2000-0.0000-0.0000 ( 39883 PWs) bands (ev): -75.0842 -75.0842 -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -45.0217 -45.0217 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1240 -34.1240 -34.1235 -34.1235 -34.1234 -34.1234 -34.1230 -34.1230 -34.0674 -34.0674 -34.0673 -34.0673 -34.0672 -34.0672 -34.0671 -34.0671 -17.1430 -17.1430 -17.1222 -17.1222 -17.1207 -17.1207 -17.0998 -17.0998 -5.9584 -5.9584 -5.8896 -5.8896 -5.8855 -5.8855 -5.8156 -5.8156 -4.6032 -4.6032 -4.5317 -4.5317 -4.4701 -4.4701 -4.4400 -4.4400 -4.3894 -4.3894 -4.3555 -4.3555 -4.3260 -4.3260 -4.2994 -4.2994 1.4316 1.4316 2.1002 2.1002 2.1183 2.1183 2.8844 2.8844 3.3220 3.3220 3.3355 3.3355 3.3394 3.3394 3.3439 3.3439 3.3597 3.3597 3.3739 3.3739 3.4001 3.4001 3.5609 3.5609 3.9783 3.9783 4.0117 4.0117 4.0322 4.0322 4.0362 4.0362 4.1335 4.1335 4.1778 4.1778 4.2024 4.2024 4.2229 4.2229 4.2794 4.2794 4.3461 4.3461 4.3809 4.3809 4.4317 4.4317 5.4343 5.4343 5.6636 5.6636 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 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 0.9997 0.9997 0.7262 0.7262 0.0927 0.0927 0.0165 0.0165 0.0037 0.0037 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 = 0.2000-0.0000 0.1339 ( 39825 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1239 -34.1239 -34.1237 -34.1237 -34.1232 -34.1232 -34.1231 -34.1231 -34.0674 -34.0674 -34.0673 -34.0673 -34.0671 -34.0671 -34.0671 -34.0671 -17.1401 -17.1401 -17.1322 -17.1322 -17.1106 -17.1106 -17.1027 -17.1027 -5.9489 -5.9489 -5.9230 -5.9230 -5.8518 -5.8518 -5.8253 -5.8253 -4.5918 -4.5918 -4.5602 -4.5602 -4.4483 -4.4483 -4.4376 -4.4376 -4.3850 -4.3850 -4.3652 -4.3652 -4.3201 -4.3201 -4.3072 -4.3072 1.5185 1.5185 1.7613 1.7613 2.4834 2.4834 2.7768 2.7768 3.3228 3.3228 3.3320 3.3320 3.3360 3.3360 3.3512 3.3512 3.3665 3.3665 3.3902 3.3902 3.4035 3.4035 3.4872 3.4872 3.9818 3.9818 4.0028 4.0028 4.0520 4.0520 4.0852 4.0852 4.1399 4.1399 4.1443 4.1443 4.1957 4.1957 4.2299 4.2299 4.3147 4.3147 4.3434 4.3434 4.3543 4.3543 4.4035 4.4035 5.6066 5.6066 5.7710 5.7710 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9893 0.9893 0.6237 0.6237 0.5453 0.5453 0.0266 0.0266 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1916-0.0000 ( 39842 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0217 -45.0217 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1239 -34.1239 -34.1236 -34.1236 -34.1234 -34.1234 -34.1230 -34.1230 -34.0674 -34.0674 -34.0672 -34.0672 -34.0672 -34.0672 -34.0671 -34.0671 -17.1406 -17.1406 -17.1238 -17.1238 -17.1184 -17.1184 -17.1015 -17.1015 -5.9544 -5.9544 -5.8980 -5.8980 -5.8840 -5.8840 -5.8266 -5.8266 -4.5976 -4.5976 -4.5434 -4.5434 -4.4732 -4.4732 -4.4508 -4.4508 -4.3961 -4.3961 -4.3615 -4.3615 -4.3266 -4.3266 -4.3057 -4.3057 1.5914 1.5914 2.1654 2.1654 2.2268 2.2268 2.8954 2.8954 3.3414 3.3414 3.3438 3.3438 3.3562 3.3562 3.3776 3.3776 3.3987 3.3987 3.4143 3.4143 3.4222 3.4222 3.5232 3.5232 4.0151 4.0151 4.0324 4.0324 4.0487 4.0487 4.0965 4.0965 4.1426 4.1426 4.1874 4.1874 4.2177 4.2177 4.2405 4.2405 4.2743 4.2743 4.3689 4.3689 4.3901 4.3901 4.4291 4.4291 5.4072 5.4072 5.5532 5.5532 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9993 0.9993 0.9757 0.9757 0.5758 0.5758 0.0481 0.0481 0.0054 0.0054 0.0010 0.0010 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 = 0.2000 0.1916 0.1339 ( 39866 PWs) bands (ev): -75.0842 -75.0842 -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1239 -34.1239 -34.1237 -34.1237 -34.1232 -34.1232 -34.1231 -34.1231 -34.0674 -34.0674 -34.0673 -34.0673 -34.0672 -34.0672 -34.0671 -34.0671 -17.1381 -17.1381 -17.1312 -17.1312 -17.1111 -17.1111 -17.1041 -17.1041 -5.9460 -5.9460 -5.9233 -5.9233 -5.8585 -5.8585 -5.8352 -5.8352 -4.5899 -4.5899 -4.5646 -4.5646 -4.4558 -4.4558 -4.4382 -4.4382 -4.4009 -4.4009 -4.3778 -4.3778 -4.3198 -4.3198 -4.3077 -4.3077 1.6679 1.6679 1.8828 1.8828 2.5350 2.5350 2.7982 2.7982 3.3334 3.3334 3.3389 3.3389 3.3699 3.3699 3.3874 3.3874 3.3969 3.3969 3.4151 3.4151 3.4318 3.4318 3.4823 3.4823 4.0284 4.0284 4.0399 4.0399 4.0741 4.0741 4.1102 4.1102 4.1455 4.1455 4.1643 4.1643 4.1954 4.1954 4.2377 4.2377 4.3231 4.3231 4.3487 4.3487 4.3560 4.3560 4.4008 4.4008 5.5334 5.5334 5.5719 5.5719 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.9952 0.9952 0.9363 0.9363 0.5235 0.5235 0.2157 0.2157 0.0272 0.0272 0.0013 0.0013 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 = 0.2000 0.3833-0.0000 ( 39862 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -34.1238 -34.1238 -34.1237 -34.1237 -34.1233 -34.1233 -34.1232 -34.1232 -34.0673 -34.0673 -34.0673 -34.0673 -34.0672 -34.0672 -34.0671 -34.0671 -17.1349 -17.1349 -17.1285 -17.1285 -17.1127 -17.1127 -17.1063 -17.1063 -5.9413 -5.9413 -5.9198 -5.9198 -5.8734 -5.8734 -5.8514 -5.8514 -4.5809 -4.5809 -4.5608 -4.5608 -4.4870 -4.4870 -4.4772 -4.4772 -4.3927 -4.3927 -4.3787 -4.3787 -4.3240 -4.3240 -4.3153 -4.3153 1.9600 1.9600 2.2093 2.2093 2.5035 2.5035 2.7942 2.7942 3.3565 3.3565 3.3755 3.3755 3.3911 3.3911 3.4154 3.4154 3.4338 3.4338 3.4503 3.4503 3.4979 3.4979 3.5094 3.5094 4.0342 4.0342 4.0605 4.0605 4.0758 4.0758 4.1516 4.1516 4.1914 4.1914 4.2019 4.2019 4.2406 4.2406 4.2551 4.2551 4.3158 4.3158 4.3805 4.3805 4.3869 4.3869 4.4007 4.4007 4.9233 4.9233 5.0516 5.0516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9982 0.9982 0.9946 0.9946 0.4118 0.4118 0.0363 0.0363 0.0171 0.0171 0.0010 0.0010 0.0003 0.0003 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 = 0.2000 0.3833 0.1339 ( 39877 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -34.1238 -34.1238 -34.1237 -34.1237 -34.1232 -34.1232 -34.1232 -34.1232 -34.0673 -34.0673 -34.0673 -34.0673 -34.0672 -34.0672 -34.0672 -34.0672 -17.1336 -17.1336 -17.1305 -17.1305 -17.1107 -17.1107 -17.1076 -17.1076 -5.9370 -5.9370 -5.9266 -5.9266 -5.8665 -5.8665 -5.8558 -5.8558 -4.5823 -4.5823 -4.5723 -4.5723 -4.4679 -4.4679 -4.4562 -4.4562 -4.4109 -4.4109 -4.3988 -4.3988 -4.3169 -4.3169 -4.3113 -4.3113 2.0035 2.0035 2.1174 2.1174 2.6075 2.6075 2.7427 2.7427 3.3536 3.3536 3.3613 3.3613 3.3994 3.3994 3.4103 3.4103 3.4435 3.4435 3.4477 3.4477 3.4938 3.4938 3.5035 3.5035 4.0440 4.0440 4.0543 4.0543 4.1032 4.1032 4.1426 4.1426 4.1919 4.1919 4.2073 4.2073 4.2390 4.2390 4.2568 4.2568 4.3007 4.3007 4.3368 4.3368 4.3749 4.3749 4.3874 4.3874 5.0897 5.0897 5.2150 5.2150 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9989 0.9989 0.9609 0.9609 0.5752 0.5752 0.0350 0.0350 0.0116 0.0116 0.0011 0.0011 0.0003 0.0003 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 = 0.4000-0.0000-0.0000 ( 39741 PWs) bands (ev): -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -45.0215 -45.0215 -34.1238 -34.1238 -34.1236 -34.1236 -34.1234 -34.1234 -34.1232 -34.1232 -34.0673 -34.0673 -34.0673 -34.0673 -34.0671 -34.0671 -34.0671 -34.0671 -17.1351 -17.1351 -17.1266 -17.1266 -17.1144 -17.1144 -17.1058 -17.1058 -5.9447 -5.9447 -5.9178 -5.9178 -5.8780 -5.8780 -5.8505 -5.8505 -4.5810 -4.5810 -4.5541 -4.5541 -4.4971 -4.4971 -4.4816 -4.4816 -4.3984 -4.3984 -4.3861 -4.3861 -4.3176 -4.3176 -4.3072 -4.3072 1.9452 1.9452 2.2766 2.2766 2.5505 2.5505 2.9465 2.9465 3.3797 3.3797 3.3868 3.3868 3.3970 3.3970 3.4145 3.4145 3.4437 3.4437 3.4608 3.4608 3.5021 3.5021 3.5584 3.5584 4.0449 4.0449 4.0836 4.0836 4.1121 4.1121 4.1976 4.1976 4.2111 4.2111 4.2237 4.2237 4.2544 4.2544 4.2904 4.2904 4.3213 4.3213 4.3575 4.3575 4.3959 4.3959 4.4202 4.4202 4.6897 4.6897 4.7414 4.7414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9904 0.9904 0.9273 0.9273 0.0234 0.0234 0.0088 0.0088 0.0035 0.0035 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 = 0.4000-0.0000 0.1339 ( 39804 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0215 -45.0215 -34.1238 -34.1238 -34.1237 -34.1237 -34.1233 -34.1233 -34.1232 -34.1232 -34.0673 -34.0673 -34.0673 -34.0673 -34.0671 -34.0671 -34.0671 -34.0671 -17.1335 -17.1335 -17.1295 -17.1295 -17.1114 -17.1114 -17.1074 -17.1074 -5.9395 -5.9395 -5.9268 -5.9268 -5.8689 -5.8689 -5.8559 -5.8559 -4.5784 -4.5784 -4.5663 -4.5663 -4.4845 -4.4845 -4.4777 -4.4777 -4.3995 -4.3995 -4.3924 -4.3924 -4.3147 -4.3147 -4.3095 -4.3095 2.0013 2.0013 2.1492 2.1492 2.6923 2.6923 2.8738 2.8738 3.3811 3.3811 3.3861 3.3861 3.4035 3.4035 3.4115 3.4115 3.4535 3.4535 3.4630 3.4630 3.4939 3.4939 3.5162 3.5162 4.0625 4.0625 4.0840 4.0840 4.1224 4.1224 4.1671 4.1671 4.2161 4.2161 4.2244 4.2244 4.2448 4.2448 4.2790 4.2790 4.2964 4.2964 4.3069 4.3069 4.3719 4.3719 4.3904 4.3904 4.9195 4.9195 5.0656 5.0656 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.9902 0.9902 0.8573 0.8573 0.1836 0.1836 0.0061 0.0061 0.0033 0.0033 0.0007 0.0007 0.0001 0.0001 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 = 0.4000 0.1916-0.0000 ( 39831 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -34.1238 -34.1238 -34.1236 -34.1236 -34.1234 -34.1234 -34.1232 -34.1232 -34.0673 -34.0673 -34.0673 -34.0673 -34.0672 -34.0672 -34.0671 -34.0671 -17.1328 -17.1328 -17.1244 -17.1244 -17.1161 -17.1161 -17.1076 -17.1076 -5.9397 -5.9397 -5.9133 -5.9133 -5.8856 -5.8856 -5.8586 -5.8586 -4.5774 -4.5774 -4.5551 -4.5551 -4.5044 -4.5044 -4.4891 -4.4891 -4.3922 -4.3922 -4.3780 -4.3780 -4.3265 -4.3265 -4.3155 -4.3155 2.0027 2.0027 2.2830 2.2830 2.4741 2.4741 2.7887 2.7887 3.3621 3.3621 3.3754 3.3754 3.3955 3.3955 3.4219 3.4219 3.4467 3.4467 3.4559 3.4559 3.5034 3.5034 3.5135 3.5135 4.0401 4.0401 4.0686 4.0686 4.0859 4.0859 4.1573 4.1573 4.1987 4.1987 4.2114 4.2114 4.2480 4.2480 4.2595 4.2595 4.3252 4.3252 4.3767 4.3767 4.3901 4.3901 4.4088 4.4088 4.9443 4.9443 5.0600 5.0600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9968 0.9968 0.9887 0.9887 0.3163 0.3163 0.0215 0.0215 0.0086 0.0086 0.0006 0.0006 0.0003 0.0003 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 = 0.4000 0.1916 0.1339 ( 39813 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -34.1237 -34.1237 -34.1236 -34.1236 -34.1233 -34.1233 -34.1232 -34.1232 -34.0673 -34.0673 -34.0673 -34.0673 -34.0672 -34.0672 -34.0671 -34.0671 -17.1313 -17.1313 -17.1275 -17.1275 -17.1130 -17.1130 -17.1091 -17.1091 -5.9349 -5.9349 -5.9228 -5.9228 -5.8759 -5.8759 -5.8635 -5.8635 -4.5795 -4.5795 -4.5695 -4.5695 -4.4834 -4.4834 -4.4727 -4.4727 -4.4058 -4.4058 -4.3956 -4.3956 -4.3186 -4.3186 -4.3129 -4.3129 2.0466 2.0466 2.1674 2.1674 2.6018 2.6018 2.7403 2.7403 3.3571 3.3571 3.3601 3.3601 3.4061 3.4061 3.4200 3.4200 3.4495 3.4495 3.4562 3.4562 3.4999 3.4999 3.5084 3.5084 4.0484 4.0484 4.0645 4.0645 4.1071 4.1071 4.1504 4.1504 4.2034 4.2034 4.2183 4.2183 4.2468 4.2468 4.2642 4.2642 4.3016 4.3016 4.3344 4.3344 4.3781 4.3781 4.3911 4.3911 5.0966 5.0966 5.2250 5.2250 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9976 0.9976 0.9486 0.9486 0.4342 0.4342 0.0153 0.0153 0.0052 0.0052 0.0006 0.0006 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 k = 0.4000 0.3833-0.0000 ( 39823 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -34.1236 -34.1236 -34.1235 -34.1235 -34.1234 -34.1234 -34.1233 -34.1233 -34.0673 -34.0673 -34.0672 -34.0672 -34.0672 -34.0672 -34.0672 -34.0672 -17.1273 -17.1273 -17.1209 -17.1209 -17.1188 -17.1188 -17.1124 -17.1124 -5.9252 -5.9252 -5.9049 -5.9049 -5.8989 -5.8989 -5.8783 -5.8783 -4.5646 -4.5646 -4.5525 -4.5525 -4.5205 -4.5205 -4.5098 -4.5098 -4.3753 -4.3753 -4.3646 -4.3646 -4.3415 -4.3415 -4.3322 -4.3322 2.1419 2.1419 2.3112 2.3112 2.3406 2.3406 2.5163 2.5163 3.3611 3.3611 3.3890 3.3890 3.3940 3.3940 3.4115 3.4115 3.4213 3.4213 3.4346 3.4346 3.4543 3.4543 3.4591 3.4591 4.0599 4.0599 4.0763 4.0763 4.0970 4.0970 4.1252 4.1252 4.1541 4.1541 4.1927 4.1927 4.2079 4.2079 4.2233 4.2233 4.3403 4.3403 4.3571 4.3571 4.3808 4.3808 4.4011 4.4011 5.5254 5.5254 5.5609 5.5609 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9944 0.9944 0.9749 0.9749 0.8301 0.8301 0.3691 0.3691 0.0331 0.0331 0.0111 0.0111 0.0036 0.0036 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 = 0.4000 0.3833 0.1339 ( 39841 PWs) bands (ev): -75.0842 -75.0842 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -75.0841 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -45.0216 -34.1236 -34.1236 -34.1236 -34.1236 -34.1234 -34.1234 -34.1233 -34.1233 -34.0673 -34.0673 -34.0673 -34.0673 -34.0672 -34.0672 -34.0672 -34.0672 -17.1263 -17.1263 -17.1237 -17.1237 -17.1160 -17.1160 -17.1133 -17.1133 -5.9223 -5.9223 -5.9141 -5.9141 -5.8896 -5.8896 -5.8813 -5.8813 -4.5780 -4.5780 -4.5726 -4.5726 -4.4852 -4.4852 -4.4710 -4.4710 -4.4142 -4.4142 -4.4000 -4.4000 -4.3224 -4.3224 -4.3176 -4.3176 2.1633 2.1633 2.2266 2.2266 2.4314 2.4314 2.4980 2.4980 3.3371 3.3371 3.3462 3.3462 3.3868 3.3868 3.3933 3.3933 3.4330 3.4330 3.4443 3.4443 3.4788 3.4788 3.4889 3.4889 4.0448 4.0448 4.0594 4.0594 4.0970 4.0970 4.1092 4.1092 4.1975 4.1975 4.2115 4.2115 4.2403 4.2403 4.2641 4.2641 4.3004 4.3004 4.3303 4.3303 4.3986 4.3986 4.4062 4.4062 5.3948 5.3948 5.5089 5.5089 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9984 0.9984 0.9748 0.9748 0.9404 0.9404 0.0235 0.0235 0.0085 0.0085 0.0010 0.0010 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 the Fermi energy is 4.1468 ev ! total energy = -869.28483953 Ry Harris-Foulkes estimate = -869.28483953 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -461.74380199 Ry hartree contribution = 235.69610796 Ry xc contribution = -182.13197171 Ry ewald contribution = -461.10291600 Ry smearing contrib. (-TS) = -0.00225779 Ry convergence has been achieved in 13 iterations Writing output data file CsRe.save init_run : 8.06s CPU 8.22s WALL ( 1 calls) electrons : 318.50s CPU 323.61s WALL ( 1 calls) Called by init_run: wfcinit : 7.29s CPU 7.36s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 274.48s CPU 278.15s WALL ( 14 calls) sum_band : 37.87s CPU 38.68s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.16s CPU 0.17s WALL ( 14 calls) newd : 6.10s CPU 6.71s WALL ( 14 calls) mix_rho : 0.16s CPU 0.15s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.15s CPU 1.23s WALL ( 522 calls) cegterg : 248.69s CPU 252.23s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.37s WALL ( 252 calls) addusdens : 0.74s CPU 1.25s WALL ( 14 calls) Called by *egterg: h_psi : 181.79s CPU 183.26s WALL ( 1101 calls) s_psi : 13.95s CPU 13.93s WALL ( 1101 calls) g_psi : 0.30s CPU 0.32s WALL ( 831 calls) cdiaghg : 28.91s CPU 29.06s WALL ( 1065 calls) cegterg:over : 11.48s CPU 11.45s WALL ( 831 calls) cegterg:upda : 9.23s CPU 9.25s WALL ( 831 calls) cegterg:last : 3.71s CPU 3.72s WALL ( 252 calls) cdiaghg:chol : 1.14s CPU 1.18s WALL ( 1065 calls) cdiaghg:inve : 0.92s CPU 0.85s WALL ( 1065 calls) cdiaghg:para : 1.88s CPU 1.88s WALL ( 2130 calls) Called by h_psi: h_psi:vloc : 150.74s CPU 152.15s WALL ( 1101 calls) h_psi:vnl : 30.20s CPU 30.32s WALL ( 1101 calls) add_vuspsi : 15.52s CPU 15.52s WALL ( 1101 calls) General routines calbec : 20.45s CPU 20.58s WALL ( 1353 calls) fft : 0.32s CPU 0.30s WALL ( 268 calls) fftw : 171.44s CPU 173.06s WALL ( 357460 calls) Parallel routines fft_scatter : 84.82s CPU 85.99s WALL ( 357728 calls) PWSCF : 5m42.93s CPU 5m52.07s WALL This run was terminated on: 15:19:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=