Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 58 15 3075 3008 420 Max 59 59 16 3082 3037 428 Sum 4223 4179 1123 221615 217571 30477 bravais-lattice index = 14 lattice parameter (alat) = 13.5895 a.u. unit-cell volume = 2250.7913 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.589469 celldm(2)= 1.000000 celldm(3)= 1.016376 celldm(4)= 0.058016 celldm(5)= 0.058016 celldm(6)= -0.459907 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.459907 0.887967 0.000000 ) a(3) = ( 0.058966 0.096946 1.010022 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.517932 -0.108094 ) b(2) = ( 0.000000 1.126168 -0.108094 ) b(3) = ( 0.000000 0.000000 0.990078 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 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 O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3300259), wk = 0.0740741 k( 3) = ( 0.0000000 0.3753892 -0.0360315), wk = 0.0740741 k( 4) = ( 0.0000000 0.3753892 0.2939944), wk = 0.0740741 k( 5) = ( 0.0000000 0.3753892 -0.3660573), wk = 0.0740741 k( 6) = ( 0.3333333 0.1726440 -0.0360315), wk = 0.0740741 k( 7) = ( 0.3333333 0.1726440 0.2939944), wk = 0.0740741 k( 8) = ( 0.3333333 0.1726440 -0.3660573), wk = 0.0740741 k( 9) = ( 0.3333333 0.5480332 -0.0720629), wk = 0.0740741 k( 10) = ( 0.3333333 0.5480332 0.2579629), wk = 0.0740741 k( 11) = ( 0.3333333 0.5480332 -0.4020888), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2027452 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2027452 0.3300259), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2027452 -0.3300259), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 221615 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 217571 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 768, 120) NL pseudopotentials 2.99 Mb ( 384, 510) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 3081) G-vector shells 0.02 Mb ( 3010) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 768, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.87 Mb ( 510, 2, 120) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.76979, renormalised to 100.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 123.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 26.4 secs total energy = -518.66580114 Ry Harris-Foulkes estimate = -522.56330902 Ry estimated scf accuracy < 4.88028817 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-03, avg # of iterations = 5.4 total cpu time spent up to now is 49.8 secs total energy = -514.94545320 Ry Harris-Foulkes estimate = -526.02908177 Ry estimated scf accuracy < 37.59675935 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-03, avg # of iterations = 4.0 total cpu time spent up to now is 71.5 secs total energy = -518.79428897 Ry Harris-Foulkes estimate = -523.89769039 Ry estimated scf accuracy < 42.88558631 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-03, avg # of iterations = 4.6 total cpu time spent up to now is 89.7 secs total energy = -521.32663687 Ry Harris-Foulkes estimate = -521.58137220 Ry estimated scf accuracy < 1.06502610 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 103.7 secs total energy = -521.33476455 Ry Harris-Foulkes estimate = -521.40933099 Ry estimated scf accuracy < 0.45291261 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 116.5 secs total energy = -521.30708176 Ry Harris-Foulkes estimate = -521.36281995 Ry estimated scf accuracy < 0.30868687 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 1.3 total cpu time spent up to now is 129.4 secs total energy = -521.27298479 Ry Harris-Foulkes estimate = -521.32256624 Ry estimated scf accuracy < 0.14355029 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 4.1 total cpu time spent up to now is 146.8 secs total energy = -521.31869135 Ry Harris-Foulkes estimate = -521.32044254 Ry estimated scf accuracy < 0.02289844 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 5.1 total cpu time spent up to now is 163.0 secs total energy = -521.31748233 Ry Harris-Foulkes estimate = -521.32002926 Ry estimated scf accuracy < 0.01250660 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.0 total cpu time spent up to now is 178.2 secs total energy = -521.31917751 Ry Harris-Foulkes estimate = -521.31926176 Ry estimated scf accuracy < 0.00040747 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 9.1 total cpu time spent up to now is 204.9 secs total energy = -521.31941262 Ry Harris-Foulkes estimate = -521.31954945 Ry estimated scf accuracy < 0.00078716 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 217.4 secs total energy = -521.31947225 Ry Harris-Foulkes estimate = -521.31949895 Ry estimated scf accuracy < 0.00019160 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 3.0 total cpu time spent up to now is 234.3 secs total energy = -521.31945356 Ry Harris-Foulkes estimate = -521.31954320 Ry estimated scf accuracy < 0.00041502 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.3 total cpu time spent up to now is 247.9 secs total energy = -521.31948017 Ry Harris-Foulkes estimate = -521.31948723 Ry estimated scf accuracy < 0.00002557 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.0 total cpu time spent up to now is 266.9 secs total energy = -521.31949393 Ry Harris-Foulkes estimate = -521.31949901 Ry estimated scf accuracy < 0.00001957 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.4 total cpu time spent up to now is 281.6 secs total energy = -521.31949511 Ry Harris-Foulkes estimate = -521.31949739 Ry estimated scf accuracy < 0.00001476 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 294.4 secs total energy = -521.31949523 Ry Harris-Foulkes estimate = -521.31949651 Ry estimated scf accuracy < 0.00000613 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 3.3 total cpu time spent up to now is 309.0 secs total energy = -521.31949568 Ry Harris-Foulkes estimate = -521.31949592 Ry estimated scf accuracy < 0.00000225 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-09, avg # of iterations = 3.4 total cpu time spent up to now is 324.7 secs total energy = -521.31949593 Ry Harris-Foulkes estimate = -521.31949603 Ry estimated scf accuracy < 0.00000037 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 4.1 total cpu time spent up to now is 343.2 secs total energy = -521.31949602 Ry Harris-Foulkes estimate = -521.31949606 Ry estimated scf accuracy < 0.00000022 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 356.2 secs total energy = -521.31949604 Ry Harris-Foulkes estimate = -521.31949604 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 4.2 total cpu time spent up to now is 379.5 secs total energy = -521.31949605 Ry Harris-Foulkes estimate = -521.31949606 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 392.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27219 PWs) bands (ev): -13.8508 -13.8508 -13.5707 -13.5707 -13.4644 -13.4644 -13.3264 -13.3264 -13.2537 -13.2537 -13.0503 -13.0503 -10.9278 -10.9278 -9.5801 -9.5801 -9.4187 -9.4187 -9.4146 -9.4146 -9.4072 -9.4072 -2.7973 -2.7973 -2.6872 -2.6872 -2.6696 -2.6696 -2.4976 -2.4976 -2.4862 -2.4862 -1.7471 -1.7471 -1.5921 -1.5921 -1.5614 -1.5614 -1.3310 -1.3310 -1.0654 -1.0654 -0.9166 -0.9166 -0.6908 -0.6908 -0.6432 -0.6432 -0.5711 -0.5711 -0.1662 -0.1662 -0.0155 -0.0155 0.1535 0.1535 0.1547 0.1547 1.8210 1.8210 3.4420 3.4420 3.5636 3.5636 3.8100 3.8100 3.9193 3.9193 4.1836 4.1836 4.3001 4.3001 4.5308 4.5308 4.7729 4.7729 4.8264 4.8264 4.9417 4.9417 4.9752 4.9752 5.1021 5.1021 5.3062 5.3062 5.4092 5.4092 7.1175 7.1175 7.4767 7.4767 7.5363 7.5363 8.2743 8.2743 8.2798 8.2798 8.3495 8.3495 8.3954 8.3954 8.4428 8.4428 8.9777 8.9777 9.1662 9.1662 9.3922 9.3922 9.9736 9.9736 10.1192 10.1192 10.2345 10.2345 10.6105 10.6105 10.6977 10.6977 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 0.9894 0.9894 0.9841 0.9841 0.2698 0.2698 0.0124 0.0124 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 0.0000 0.0000 k = 0.0000 0.0000 0.3300 ( 27193 PWs) bands (ev): -13.8115 -13.8115 -13.6019 -13.6019 -13.4218 -13.4218 -13.3155 -13.3155 -13.2664 -13.2664 -13.1164 -13.1164 -10.9285 -10.9285 -9.5337 -9.5337 -9.4438 -9.4438 -9.4197 -9.4197 -9.4125 -9.4125 -2.8022 -2.8022 -2.7303 -2.7303 -2.5563 -2.5563 -2.4638 -2.4638 -2.2100 -2.2100 -1.8351 -1.8351 -1.5523 -1.5523 -1.4920 -1.4920 -1.2919 -1.2919 -1.0489 -1.0489 -0.8841 -0.8841 -0.7522 -0.7522 -0.6348 -0.6348 -0.5202 -0.5202 -0.3528 -0.3528 -0.2518 -0.2518 -0.0414 -0.0414 0.0110 0.0110 1.8354 1.8354 3.4648 3.4648 3.5444 3.5444 3.8115 3.8115 3.9215 3.9215 4.0824 4.0824 4.4358 4.4358 4.5201 4.5201 4.7974 4.7974 4.8455 4.8455 4.9109 4.9109 4.9563 4.9563 5.0724 5.0724 5.3028 5.3028 5.3592 5.3592 7.2954 7.2954 7.4526 7.4526 7.5478 7.5478 8.2012 8.2012 8.2934 8.2934 8.3495 8.3495 8.3865 8.3865 8.4001 8.4001 9.0646 9.0646 9.1651 9.1651 9.9126 9.9126 10.2059 10.2059 10.3026 10.3026 10.4339 10.4339 10.4789 10.4789 10.6003 10.6003 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 0.9580 0.9580 0.2696 0.2696 0.0237 0.0237 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3754-0.0360 ( 27203 PWs) bands (ev): -13.7868 -13.7868 -13.5979 -13.5979 -13.4506 -13.4506 -13.3873 -13.3873 -13.2055 -13.2055 -13.1040 -13.1040 -10.9317 -10.9317 -9.5605 -9.5605 -9.4873 -9.4873 -9.3889 -9.3889 -9.3706 -9.3706 -2.7708 -2.7708 -2.7013 -2.7013 -2.5918 -2.5918 -2.4811 -2.4811 -2.2528 -2.2528 -1.8680 -1.8680 -1.5485 -1.5485 -1.4090 -1.4090 -1.2342 -1.2342 -1.1335 -1.1335 -0.9354 -0.9354 -0.7848 -0.7848 -0.6554 -0.6554 -0.5139 -0.5139 -0.4115 -0.4115 -0.2443 -0.2443 0.0686 0.0686 0.1239 0.1239 1.8269 1.8269 3.4471 3.4471 3.5518 3.5518 3.8302 3.8302 3.8955 3.8955 4.0901 4.0901 4.4326 4.4326 4.5702 4.5702 4.7591 4.7591 4.8136 4.8136 4.8483 4.8483 4.9941 4.9941 5.1793 5.1793 5.2885 5.2885 5.3290 5.3290 7.2976 7.2976 7.4631 7.4631 7.5630 7.5630 8.1962 8.1962 8.2804 8.2804 8.3087 8.3087 8.3475 8.3475 8.4176 8.4176 9.0628 9.0628 9.1879 9.1879 9.6619 9.6619 10.0624 10.0624 10.3385 10.3385 10.3888 10.3888 10.4352 10.4352 10.7355 10.7355 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 1.0000 1.0000 0.9834 0.9834 0.8811 0.8811 0.2996 0.2996 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3754 0.2940 ( 27199 PWs) bands (ev): -13.7618 -13.7618 -13.6126 -13.6126 -13.3894 -13.3894 -13.3234 -13.3234 -13.2838 -13.2838 -13.1781 -13.1781 -10.9318 -10.9318 -9.5485 -9.5485 -9.4837 -9.4837 -9.3850 -9.3850 -9.3812 -9.3812 -2.7383 -2.7383 -2.6766 -2.6766 -2.4167 -2.4167 -2.3175 -2.3175 -2.2482 -2.2482 -1.9337 -1.9337 -1.5063 -1.5063 -1.3277 -1.3277 -1.2177 -1.2177 -1.0778 -1.0778 -0.8612 -0.8612 -0.8396 -0.8396 -0.7296 -0.7296 -0.5981 -0.5981 -0.4415 -0.4415 -0.3375 -0.3375 -0.2470 -0.2470 -0.1449 -0.1449 1.8382 1.8382 3.4493 3.4493 3.5563 3.5563 3.8313 3.8313 3.9188 3.9188 4.1366 4.1366 4.4106 4.4106 4.6147 4.6147 4.7642 4.7642 4.8163 4.8163 4.8669 4.8669 4.9841 4.9841 5.1301 5.1301 5.2674 5.2674 5.3629 5.3629 7.3364 7.3364 7.5314 7.5314 7.5860 7.5860 8.2084 8.2084 8.2725 8.2725 8.3150 8.3150 8.3657 8.3657 8.4088 8.4088 9.0495 9.0495 9.1593 9.1593 9.7995 9.7995 10.0716 10.0716 10.4304 10.4304 10.4667 10.4667 10.6668 10.6668 10.8343 10.8343 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 0.9907 0.9907 0.8237 0.8237 0.1005 0.1005 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3754-0.3661 ( 27187 PWs) bands (ev): -13.7575 -13.7575 -13.6079 -13.6079 -13.4139 -13.4139 -13.3295 -13.3295 -13.2680 -13.2680 -13.1724 -13.1724 -10.9323 -10.9323 -9.5243 -9.5243 -9.5051 -9.5051 -9.3906 -9.3906 -9.3770 -9.3770 -2.7357 -2.7357 -2.7006 -2.7006 -2.4539 -2.4539 -2.2796 -2.2796 -2.2030 -2.2030 -1.9474 -1.9474 -1.5274 -1.5274 -1.4092 -1.4092 -1.1856 -1.1856 -1.0445 -1.0445 -0.9384 -0.9384 -0.7592 -0.7592 -0.6926 -0.6926 -0.5415 -0.5415 -0.4408 -0.4408 -0.3802 -0.3802 -0.2731 -0.2731 -0.1428 -0.1428 1.8382 1.8382 3.4593 3.4593 3.5892 3.5892 3.8572 3.8572 3.8957 3.8957 4.0866 4.0866 4.4608 4.4608 4.6009 4.6009 4.7717 4.7717 4.8248 4.8248 4.8756 4.8756 4.9615 4.9615 5.1211 5.1211 5.2356 5.2356 5.3526 5.3526 7.3932 7.3932 7.4599 7.4599 7.5704 7.5704 8.1872 8.1872 8.2587 8.2587 8.3278 8.3278 8.3471 8.3471 8.4001 8.4001 9.0777 9.0777 9.1957 9.1957 9.7268 9.7268 10.2013 10.2013 10.4178 10.4178 10.6124 10.6124 10.6808 10.6808 10.8843 10.8843 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 1.0000 1.0000 0.9966 0.9966 0.6443 0.6443 0.3052 0.3052 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1726-0.0360 ( 27203 PWs) bands (ev): -13.7868 -13.7868 -13.5979 -13.5979 -13.4506 -13.4506 -13.3873 -13.3873 -13.2055 -13.2055 -13.1040 -13.1040 -10.9317 -10.9317 -9.5605 -9.5605 -9.4873 -9.4873 -9.3889 -9.3889 -9.3706 -9.3706 -2.7708 -2.7708 -2.7013 -2.7013 -2.5918 -2.5918 -2.4811 -2.4811 -2.2528 -2.2528 -1.8680 -1.8680 -1.5485 -1.5485 -1.4090 -1.4090 -1.2342 -1.2342 -1.1335 -1.1335 -0.9354 -0.9354 -0.7848 -0.7848 -0.6554 -0.6554 -0.5139 -0.5139 -0.4115 -0.4115 -0.2443 -0.2443 0.0686 0.0686 0.1239 0.1239 1.8269 1.8269 3.4471 3.4471 3.5518 3.5518 3.8302 3.8302 3.8954 3.8954 4.0901 4.0901 4.4326 4.4326 4.5702 4.5702 4.7591 4.7591 4.8136 4.8136 4.8483 4.8483 4.9942 4.9942 5.1793 5.1793 5.2885 5.2885 5.3290 5.3290 7.2976 7.2976 7.4631 7.4631 7.5630 7.5630 8.1962 8.1962 8.2804 8.2804 8.3087 8.3087 8.3475 8.3475 8.4176 8.4176 9.0628 9.0628 9.1879 9.1879 9.6619 9.6619 10.0624 10.0624 10.3385 10.3385 10.3888 10.3888 10.4352 10.4352 10.7355 10.7355 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 1.0000 1.0000 0.9834 0.9834 0.8811 0.8811 0.2996 0.2996 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1726 0.2940 ( 27199 PWs) bands (ev): -13.7618 -13.7618 -13.6126 -13.6126 -13.3894 -13.3894 -13.3234 -13.3234 -13.2838 -13.2838 -13.1781 -13.1781 -10.9318 -10.9318 -9.5485 -9.5485 -9.4837 -9.4837 -9.3850 -9.3850 -9.3812 -9.3812 -2.7383 -2.7383 -2.6766 -2.6766 -2.4167 -2.4167 -2.3175 -2.3175 -2.2482 -2.2482 -1.9337 -1.9337 -1.5063 -1.5063 -1.3277 -1.3277 -1.2177 -1.2177 -1.0778 -1.0778 -0.8612 -0.8612 -0.8396 -0.8396 -0.7296 -0.7296 -0.5981 -0.5981 -0.4415 -0.4415 -0.3375 -0.3375 -0.2470 -0.2470 -0.1449 -0.1449 1.8382 1.8382 3.4493 3.4493 3.5563 3.5563 3.8313 3.8313 3.9188 3.9188 4.1365 4.1365 4.4106 4.4106 4.6147 4.6147 4.7642 4.7642 4.8163 4.8163 4.8669 4.8669 4.9842 4.9842 5.1301 5.1301 5.2674 5.2674 5.3629 5.3629 7.3364 7.3364 7.5314 7.5314 7.5860 7.5860 8.2084 8.2084 8.2725 8.2725 8.3150 8.3150 8.3658 8.3658 8.4088 8.4088 9.0495 9.0495 9.1593 9.1593 9.7995 9.7995 10.0716 10.0716 10.4304 10.4304 10.4667 10.4667 10.6668 10.6668 10.8343 10.8343 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 0.9907 0.9907 0.8237 0.8237 0.1004 0.1004 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1726-0.3661 ( 27187 PWs) bands (ev): -13.7575 -13.7575 -13.6079 -13.6079 -13.4139 -13.4139 -13.3295 -13.3295 -13.2680 -13.2680 -13.1724 -13.1724 -10.9323 -10.9323 -9.5244 -9.5244 -9.5051 -9.5051 -9.3906 -9.3906 -9.3770 -9.3770 -2.7357 -2.7357 -2.7006 -2.7006 -2.4539 -2.4539 -2.2796 -2.2796 -2.2030 -2.2030 -1.9474 -1.9474 -1.5274 -1.5274 -1.4092 -1.4092 -1.1856 -1.1856 -1.0445 -1.0445 -0.9384 -0.9384 -0.7592 -0.7592 -0.6926 -0.6926 -0.5415 -0.5415 -0.4408 -0.4408 -0.3802 -0.3802 -0.2731 -0.2731 -0.1428 -0.1428 1.8382 1.8382 3.4593 3.4593 3.5892 3.5892 3.8572 3.8572 3.8957 3.8957 4.0866 4.0866 4.4608 4.4608 4.6009 4.6009 4.7717 4.7717 4.8248 4.8248 4.8755 4.8755 4.9616 4.9616 5.1211 5.1211 5.2356 5.2356 5.3526 5.3526 7.3932 7.3932 7.4599 7.4599 7.5704 7.5704 8.1872 8.1872 8.2587 8.2587 8.3278 8.3278 8.3471 8.3471 8.4001 8.4001 9.0777 9.0777 9.1957 9.1957 9.7268 9.7268 10.2013 10.2013 10.4178 10.4178 10.6125 10.6125 10.6808 10.6808 10.8843 10.8843 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 1.0000 1.0000 0.9966 0.9966 0.6444 0.6444 0.3052 0.3052 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5480-0.0721 ( 27200 PWs) bands (ev): -13.7356 -13.7356 -13.5951 -13.5951 -13.5242 -13.5242 -13.3706 -13.3706 -13.2051 -13.2051 -13.1065 -13.1065 -10.9338 -10.9338 -9.5444 -9.5444 -9.5286 -9.5286 -9.4164 -9.4164 -9.3136 -9.3136 -2.8068 -2.8068 -2.6319 -2.6319 -2.5947 -2.5947 -2.4630 -2.4630 -2.1563 -2.1563 -1.9569 -1.9569 -1.5297 -1.5297 -1.3850 -1.3850 -1.2731 -1.2731 -1.0391 -1.0391 -0.9201 -0.9201 -0.7906 -0.7906 -0.6719 -0.6719 -0.5819 -0.5819 -0.4646 -0.4646 -0.2444 -0.2444 0.0546 0.0546 0.0985 0.0985 1.8280 1.8280 3.4227 3.4227 3.5468 3.5468 3.7925 3.7925 3.9642 3.9642 4.0952 4.0952 4.4326 4.4326 4.5347 4.5347 4.7490 4.7490 4.8447 4.8447 4.8752 4.8752 4.9619 4.9619 5.1816 5.1816 5.2311 5.2311 5.3167 5.3167 7.3374 7.3374 7.4552 7.4552 7.5589 7.5589 8.1726 8.1726 8.2396 8.2396 8.2684 8.2684 8.3233 8.3233 8.4275 8.4275 9.0123 9.0123 9.2296 9.2296 9.5953 9.5953 10.1608 10.1608 10.3373 10.3373 10.5143 10.5143 10.5910 10.5910 10.6402 10.6402 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 1.0000 1.0000 0.9992 0.9992 0.9930 0.9930 0.7167 0.7167 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 0.0000 0.0000 k = 0.3333 0.5480 0.2580 ( 27181 PWs) bands (ev): -13.7226 -13.7226 -13.6083 -13.6083 -13.4456 -13.4456 -13.3032 -13.3032 -13.2938 -13.2938 -13.1803 -13.1803 -10.9346 -10.9346 -9.5539 -9.5539 -9.5181 -9.5181 -9.3900 -9.3900 -9.3326 -9.3326 -2.7257 -2.7257 -2.5411 -2.5411 -2.4203 -2.4203 -2.3277 -2.3277 -2.1771 -2.1771 -2.0822 -2.0822 -1.4625 -1.4625 -1.3358 -1.3358 -1.1784 -1.1784 -1.0676 -1.0676 -0.9383 -0.9383 -0.8041 -0.8041 -0.7115 -0.7115 -0.5907 -0.5907 -0.4585 -0.4585 -0.3886 -0.3886 -0.3036 -0.3036 -0.1923 -0.1923 1.8326 1.8326 3.4434 3.4434 3.5867 3.5867 3.8163 3.8163 3.9686 3.9686 4.1364 4.1364 4.4152 4.4152 4.5894 4.5894 4.7994 4.7994 4.8298 4.8298 4.8590 4.8590 4.9401 4.9401 5.1935 5.1935 5.2385 5.2385 5.3408 5.3408 7.3932 7.3932 7.4493 7.4493 7.5990 7.5990 8.1901 8.1901 8.2606 8.2606 8.3227 8.3227 8.3677 8.3677 8.3951 8.3951 8.9947 8.9947 9.2047 9.2047 9.5284 9.5284 10.1558 10.1558 10.3120 10.3120 10.4575 10.4575 10.7689 10.7689 10.9024 10.9024 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 1.0000 1.0000 0.9961 0.9961 0.7250 0.7250 0.0881 0.0881 0.0128 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5480-0.4021 ( 27216 PWs) bands (ev): -13.7222 -13.7222 -13.5992 -13.5992 -13.4561 -13.4561 -13.3221 -13.3221 -13.2824 -13.2824 -13.1722 -13.1722 -10.9341 -10.9341 -9.5511 -9.5511 -9.5200 -9.5200 -9.3855 -9.3855 -9.3373 -9.3373 -2.7406 -2.7406 -2.5999 -2.5999 -2.4076 -2.4076 -2.3418 -2.3418 -2.1969 -2.1969 -1.9648 -1.9648 -1.4621 -1.4621 -1.3265 -1.3265 -1.2790 -1.2790 -1.0059 -1.0059 -0.8873 -0.8873 -0.8302 -0.8302 -0.6923 -0.6923 -0.6015 -0.6015 -0.5033 -0.5033 -0.3603 -0.3603 -0.2655 -0.2655 -0.2243 -0.2243 1.8458 1.8458 3.4340 3.4340 3.5689 3.5689 3.8476 3.8476 3.9282 3.9282 4.1179 4.1179 4.4820 4.4820 4.5757 4.5757 4.7424 4.7424 4.8148 4.8148 4.8899 4.8899 5.0034 5.0034 5.1297 5.1297 5.1617 5.1617 5.3525 5.3525 7.3687 7.3687 7.5297 7.5297 7.5850 7.5850 8.1978 8.1978 8.2657 8.2657 8.2918 8.2918 8.3465 8.3465 8.3881 8.3881 9.0882 9.0882 9.1637 9.1637 9.5772 9.5772 10.2770 10.2770 10.3842 10.3842 10.4087 10.4087 10.7731 10.7731 10.8122 10.8122 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.9625 0.9625 0.3148 0.3148 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2027 0.0000 ( 27197 PWs) bands (ev): -13.7732 -13.7732 -13.5706 -13.5706 -13.5426 -13.5426 -13.3318 -13.3318 -13.2544 -13.2544 -13.0534 -13.0534 -10.9322 -10.9322 -9.5828 -9.5828 -9.5114 -9.5114 -9.4178 -9.4178 -9.3001 -9.3001 -2.7722 -2.7722 -2.6990 -2.6990 -2.6004 -2.6004 -2.4784 -2.4784 -2.4056 -2.4056 -1.8260 -1.8260 -1.5980 -1.5980 -1.5140 -1.5140 -1.1651 -1.1651 -1.0905 -1.0905 -0.9804 -0.9804 -0.7437 -0.7437 -0.6822 -0.6822 -0.5753 -0.5753 -0.3055 -0.3055 0.0102 0.0102 0.1286 0.1286 0.1568 0.1568 1.8351 1.8351 3.3915 3.3915 3.5682 3.5682 3.7937 3.7937 3.9192 3.9192 4.1673 4.1673 4.3615 4.3615 4.5080 4.5080 4.7583 4.7583 4.7751 4.7751 4.8971 4.8971 5.0106 5.0106 5.1687 5.1687 5.2277 5.2277 5.2847 5.2847 7.2137 7.2137 7.5215 7.5215 7.5346 7.5346 8.1382 8.1382 8.2171 8.2171 8.3352 8.3352 8.3758 8.3758 8.4262 8.4262 8.9907 8.9907 9.1336 9.1336 9.7776 9.7776 10.0275 10.0275 10.0749 10.0749 10.2563 10.2563 10.5275 10.5275 10.6273 10.6273 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 1.0000 1.0000 0.9998 0.9998 0.5132 0.5132 0.0505 0.0505 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2027 0.3300 ( 27169 PWs) bands (ev): -13.7496 -13.7496 -13.5875 -13.5875 -13.4801 -13.4801 -13.3363 -13.3363 -13.2698 -13.2698 -13.1198 -13.1198 -10.9332 -10.9332 -9.5624 -9.5624 -9.5267 -9.5267 -9.3874 -9.3874 -9.3267 -9.3267 -2.7198 -2.7198 -2.6048 -2.6048 -2.5128 -2.5128 -2.4236 -2.4236 -2.2804 -2.2804 -1.9170 -1.9170 -1.5134 -1.5134 -1.4218 -1.4218 -1.2057 -1.2057 -1.0736 -1.0736 -0.9586 -0.9586 -0.8526 -0.8526 -0.6472 -0.6472 -0.5799 -0.5799 -0.4283 -0.4283 -0.2876 -0.2876 -0.0801 -0.0801 0.0414 0.0414 1.8315 1.8315 3.4229 3.4229 3.5584 3.5584 3.8516 3.8516 3.9190 3.9190 4.1332 4.1332 4.3975 4.3975 4.5492 4.5492 4.6930 4.6930 4.8284 4.8284 4.8701 4.8701 5.0631 5.0631 5.1655 5.1655 5.2270 5.2270 5.3064 5.3064 7.3372 7.3372 7.4608 7.4608 7.5835 7.5835 8.1849 8.1849 8.2620 8.2620 8.3131 8.3131 8.3372 8.3372 8.4080 8.4080 9.0552 9.0552 9.1773 9.1773 9.9260 9.9260 10.0096 10.0096 10.1898 10.1898 10.3274 10.3274 10.4158 10.4158 10.5982 10.5982 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 1.0000 1.0000 0.9957 0.9957 0.8425 0.8425 0.4771 0.4771 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2027-0.3300 ( 27169 PWs) bands (ev): -13.7496 -13.7496 -13.5875 -13.5875 -13.4801 -13.4801 -13.3363 -13.3363 -13.2698 -13.2698 -13.1198 -13.1198 -10.9332 -10.9332 -9.5624 -9.5624 -9.5267 -9.5267 -9.3874 -9.3874 -9.3267 -9.3267 -2.7198 -2.7198 -2.6048 -2.6048 -2.5128 -2.5128 -2.4236 -2.4236 -2.2804 -2.2804 -1.9170 -1.9170 -1.5134 -1.5134 -1.4218 -1.4218 -1.2057 -1.2057 -1.0736 -1.0736 -0.9586 -0.9586 -0.8526 -0.8526 -0.6472 -0.6472 -0.5799 -0.5799 -0.4283 -0.4283 -0.2876 -0.2876 -0.0801 -0.0801 0.0414 0.0414 1.8315 1.8315 3.4229 3.4229 3.5584 3.5584 3.8516 3.8516 3.9190 3.9190 4.1332 4.1332 4.3975 4.3975 4.5492 4.5492 4.6930 4.6930 4.8284 4.8284 4.8702 4.8702 5.0631 5.0631 5.1655 5.1655 5.2270 5.2270 5.3064 5.3064 7.3372 7.3372 7.4608 7.4608 7.5835 7.5835 8.1849 8.1849 8.2620 8.2620 8.3131 8.3131 8.3372 8.3372 8.4080 8.4080 9.0552 9.0552 9.1773 9.1773 9.9260 9.9260 10.0096 10.0096 10.1898 10.1898 10.3274 10.3274 10.4158 10.4158 10.5982 10.5982 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 1.0000 1.0000 0.9957 0.9957 0.8425 0.8425 0.4771 0.4771 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3359 ev ! total energy = -521.31949605 Ry Harris-Foulkes estimate = -521.31949606 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -149.73443965 Ry hartree contribution = 134.26111562 Ry xc contribution = -136.49638918 Ry ewald contribution = -369.34774785 Ry smearing contrib. (-TS) = -0.00203499 Ry convergence has been achieved in 23 iterations Writing output data file Cs6Fe2O5.save init_run : 6.27s CPU 6.47s WALL ( 1 calls) electrons : 381.90s CPU 384.16s WALL ( 1 calls) Called by init_run: wfcinit : 4.93s CPU 5.00s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 322.61s CPU 324.47s WALL ( 23 calls) sum_band : 44.46s CPU 44.76s WALL ( 23 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 24 calls) v_h : 0.02s CPU 0.02s WALL ( 24 calls) v_xc : 0.26s CPU 0.25s WALL ( 24 calls) newd : 14.58s CPU 14.60s WALL ( 24 calls) mix_rho : 0.29s CPU 0.30s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.34s CPU 1.33s WALL ( 658 calls) cegterg : 295.22s CPU 296.95s WALL ( 322 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.21s WALL ( 322 calls) addusdens : 1.44s CPU 1.45s WALL ( 23 calls) Called by *egterg: h_psi : 212.12s CPU 213.77s WALL ( 1437 calls) s_psi : 11.92s CPU 11.85s WALL ( 1437 calls) g_psi : 0.32s CPU 0.29s WALL ( 1101 calls) cdiaghg : 42.46s CPU 42.73s WALL ( 1423 calls) cegterg:over : 11.22s CPU 11.32s WALL ( 1101 calls) cegterg:upda : 9.92s CPU 9.82s WALL ( 1101 calls) cegterg:last : 3.57s CPU 3.58s WALL ( 322 calls) cdiaghg:chol : 1.79s CPU 1.82s WALL ( 1423 calls) cdiaghg:inve : 1.34s CPU 1.32s WALL ( 1423 calls) cdiaghg:para : 2.70s CPU 2.96s WALL ( 2846 calls) Called by h_psi: h_psi:vloc : 171.89s CPU 173.42s WALL ( 1437 calls) h_psi:vnl : 39.80s CPU 39.88s WALL ( 1437 calls) add_vuspsi : 22.34s CPU 22.34s WALL ( 1437 calls) General routines calbec : 24.14s CPU 24.18s WALL ( 1759 calls) fft : 0.70s CPU 0.68s WALL ( 728 calls) ffts : 0.16s CPU 0.18s WALL ( 188 calls) fftw : 196.08s CPU 197.94s WALL ( 473316 calls) interpolate : 0.37s CPU 0.37s WALL ( 188 calls) Parallel routines fft_scatter : 98.52s CPU 100.34s WALL ( 474232 calls) PWSCF : 6m37.56s CPU 6m42.22s WALL This run was terminated on: 14:39: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=