Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:50 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 84 67 18 4365 3090 431 Max 85 68 19 4372 3114 436 Sum 6109 4855 1303 314603 223227 31283 bravais-lattice index = 14 lattice parameter (alat) = 14.8403 a.u. unit-cell volume = 2311.0510 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 14.840260 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 314603 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 223227 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.79 Mb ( 802, 146) NL pseudopotentials 1.93 Mb ( 401, 316) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4366) G-vector shells 0.01 Mb ( 1328) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.15 Mb ( 802, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.41 Mb ( 316, 2, 146) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 121.98811, renormalised to 122.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 86.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 30.1 secs total energy = -967.66500532 Ry Harris-Foulkes estimate = -968.91883522 Ry estimated scf accuracy < 1.67381766 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 5.0 total cpu time spent up to now is 58.2 secs total energy = -965.96124157 Ry Harris-Foulkes estimate = -974.84612128 Ry estimated scf accuracy < 47.74887926 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 5.1 total cpu time spent up to now is 86.0 secs total energy = -968.68014690 Ry Harris-Foulkes estimate = -968.84041426 Ry estimated scf accuracy < 0.61682105 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.2 total cpu time spent up to now is 104.8 secs total energy = -968.76942880 Ry Harris-Foulkes estimate = -968.79140567 Ry estimated scf accuracy < 0.09352697 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-05, avg # of iterations = 5.7 total cpu time spent up to now is 132.1 secs total energy = -968.79269973 Ry Harris-Foulkes estimate = -968.80939360 Ry estimated scf accuracy < 0.04586358 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 1.8 total cpu time spent up to now is 148.9 secs total energy = -968.78938126 Ry Harris-Foulkes estimate = -968.79571833 Ry estimated scf accuracy < 0.01836554 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 6.1 total cpu time spent up to now is 178.9 secs total energy = -968.79860651 Ry Harris-Foulkes estimate = -968.80125694 Ry estimated scf accuracy < 0.01468540 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 195.2 secs total energy = -968.79731954 Ry Harris-Foulkes estimate = -968.79894101 Ry estimated scf accuracy < 0.00887297 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-06, avg # of iterations = 4.2 total cpu time spent up to now is 214.9 secs total energy = -968.79741243 Ry Harris-Foulkes estimate = -968.79802630 Ry estimated scf accuracy < 0.00187574 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.54E-06, avg # of iterations = 8.2 total cpu time spent up to now is 244.8 secs total energy = -968.79818007 Ry Harris-Foulkes estimate = -968.79822843 Ry estimated scf accuracy < 0.00032236 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 2.9 total cpu time spent up to now is 263.4 secs total energy = -968.79815458 Ry Harris-Foulkes estimate = -968.79820008 Ry estimated scf accuracy < 0.00017595 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 4.6 total cpu time spent up to now is 285.0 secs total energy = -968.79818293 Ry Harris-Foulkes estimate = -968.79818480 Ry estimated scf accuracy < 0.00000660 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-09, avg # of iterations = 5.2 total cpu time spent up to now is 311.2 secs total energy = -968.79818626 Ry Harris-Foulkes estimate = -968.79818624 Ry estimated scf accuracy < 0.00000151 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 5.4 total cpu time spent up to now is 337.1 secs total energy = -968.79818620 Ry Harris-Foulkes estimate = -968.79818688 Ry estimated scf accuracy < 0.00000300 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 353.9 secs total energy = -968.79818595 Ry Harris-Foulkes estimate = -968.79818630 Ry estimated scf accuracy < 0.00000139 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 376.7 secs total energy = -968.79818619 Ry Harris-Foulkes estimate = -968.79818621 Ry estimated scf accuracy < 0.00000012 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-11, avg # of iterations = 3.8 total cpu time spent up to now is 397.6 secs total energy = -968.79818619 Ry Harris-Foulkes estimate = -968.79818620 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 3.8 total cpu time spent up to now is 419.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27941 PWs) bands (ev): -71.3160 -71.3160 -71.3156 -71.3156 -42.9762 -42.9762 -42.9721 -42.9721 -42.9721 -42.9721 -42.9719 -42.9719 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -21.9506 -21.9506 -21.9451 -21.9451 -21.9449 -21.9449 -21.9238 -21.9238 -21.4708 -21.4708 -21.4601 -21.4601 -21.4386 -21.4386 -21.4386 -21.4386 -21.4157 -21.4157 -21.4157 -21.4157 -21.4068 -21.4068 -21.4066 -21.4066 -6.4788 -6.4788 -5.6164 -5.6164 -5.5073 -5.5073 -5.5058 -5.5058 -5.5057 -5.5057 -5.4940 -5.4940 -5.4928 -5.4928 -5.4928 -5.4928 1.5574 1.5574 2.2568 2.2568 2.2971 2.2971 2.2971 2.2971 2.3190 2.3190 3.0042 3.0042 3.0042 3.0042 4.0503 4.0503 4.1721 4.1721 4.1721 4.1721 4.2650 4.2650 4.2650 4.2650 4.3562 4.3562 4.3562 4.3562 4.3648 4.3648 4.7102 4.7102 4.8644 4.8644 4.8644 4.8644 5.0895 5.0895 5.2795 5.2795 5.2795 5.2795 5.5190 5.5190 5.7356 5.7356 5.7356 5.7356 6.6092 6.6092 6.6092 6.6092 6.9583 6.9583 6.9583 6.9583 7.2370 7.2370 7.2370 7.2370 7.2481 7.2481 7.5235 7.5235 7.8617 7.8617 7.8741 7.8741 7.8741 7.8741 7.9714 7.9714 7.9714 7.9714 8.5551 8.5551 8.5551 8.5551 8.5651 8.5651 9.2844 9.3151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3062 ( 27889 PWs) bands (ev): -71.3151 -71.3151 -71.3148 -71.3148 -42.9758 -42.9758 -42.9723 -42.9723 -42.9721 -42.9721 -42.9721 -42.9721 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -21.9493 -21.9493 -21.9450 -21.9450 -21.9432 -21.9432 -21.9261 -21.9261 -21.4685 -21.4685 -21.4576 -21.4576 -21.4403 -21.4403 -21.4358 -21.4358 -21.4196 -21.4196 -21.4159 -21.4159 -21.4093 -21.4093 -21.4070 -21.4070 -6.3729 -6.3729 -5.7126 -5.7126 -5.5628 -5.5628 -5.5314 -5.5314 -5.5291 -5.5291 -5.4910 -5.4910 -5.4716 -5.4716 -5.4711 -5.4711 1.7987 1.7987 2.3495 2.3495 2.4681 2.4681 2.4812 2.4812 2.6191 2.6191 3.0843 3.0843 3.0958 3.0958 3.9232 3.9232 3.9827 3.9827 4.0054 4.0054 4.0119 4.0119 4.1843 4.1843 4.2036 4.2036 4.4263 4.4263 4.4649 4.4649 4.5849 4.5849 4.6794 4.6794 4.6900 4.6900 4.9183 4.9183 5.0532 5.0532 5.0593 5.0593 5.4032 5.4032 5.5242 5.5242 5.6618 5.6618 6.8103 6.8103 6.8153 6.8153 6.9347 6.9347 6.9493 6.9493 7.1610 7.1610 7.1842 7.1842 7.3167 7.3167 7.3182 7.3182 7.7103 7.7103 7.7428 7.7428 8.0212 8.0212 8.0976 8.0976 8.1039 8.1039 8.7326 8.7326 8.7430 8.7430 8.7890 8.7890 9.1589 9.1590 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 27922 PWs) bands (ev): -71.3164 -71.3164 -71.3146 -71.3146 -42.9752 -42.9752 -42.9728 -42.9728 -42.9721 -42.9721 -42.9721 -42.9721 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9058 -39.9058 -21.9484 -21.9484 -21.9449 -21.9449 -21.9400 -21.9400 -21.9294 -21.9294 -21.4670 -21.4670 -21.4488 -21.4488 -21.4471 -21.4471 -21.4322 -21.4322 -21.4238 -21.4238 -21.4167 -21.4167 -21.4123 -21.4123 -21.4071 -21.4071 -6.1795 -6.1795 -5.9375 -5.9375 -5.5509 -5.5509 -5.5442 -5.5442 -5.5415 -5.5415 -5.5152 -5.5152 -5.4614 -5.4614 -5.4602 -5.4602 2.1960 2.1960 2.3790 2.3790 2.7232 2.7232 2.7257 2.7257 3.0433 3.0433 3.1582 3.1582 3.2155 3.2155 3.6599 3.6599 3.6942 3.6942 3.7491 3.7491 3.9850 3.9850 4.1117 4.1117 4.1860 4.1860 4.2080 4.2080 4.3144 4.3144 4.3492 4.3492 4.5269 4.5269 4.5304 4.5304 4.5873 4.5873 4.8421 4.8421 4.9657 4.9657 5.4437 5.4437 5.5274 5.5274 5.6035 5.6035 6.8376 6.8376 6.8679 6.8679 6.9049 6.9049 7.0495 7.0495 7.1153 7.1153 7.1361 7.1361 7.3858 7.3858 7.3936 7.3936 7.5131 7.5131 7.5239 7.5239 8.2775 8.2775 8.2791 8.2791 8.4995 8.4995 8.5961 8.5961 8.9360 8.9360 8.9438 8.9438 9.0071 9.0204 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9633 0.9633 0.1722 0.1722 0.0432 0.0432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 27889 PWs) bands (ev): -71.3151 -71.3151 -71.3148 -71.3148 -42.9758 -42.9758 -42.9726 -42.9726 -42.9721 -42.9721 -42.9719 -42.9719 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -21.9492 -21.9492 -21.9449 -21.9449 -21.9434 -21.9434 -21.9261 -21.9261 -21.4684 -21.4684 -21.4576 -21.4576 -21.4403 -21.4403 -21.4358 -21.4358 -21.4196 -21.4196 -21.4160 -21.4160 -21.4094 -21.4094 -21.4068 -21.4068 -6.3729 -6.3729 -5.7126 -5.7126 -5.5628 -5.5628 -5.5314 -5.5314 -5.5291 -5.5291 -5.4910 -5.4910 -5.4716 -5.4716 -5.4711 -5.4711 1.7987 1.7987 2.3495 2.3495 2.4681 2.4681 2.4812 2.4812 2.6191 2.6191 3.0843 3.0843 3.0958 3.0958 3.9232 3.9232 3.9827 3.9827 4.0054 4.0054 4.0119 4.0119 4.1843 4.1843 4.2036 4.2036 4.4263 4.4263 4.4649 4.4649 4.5848 4.5848 4.6794 4.6794 4.6900 4.6900 4.9182 4.9182 5.0532 5.0532 5.0593 5.0593 5.4032 5.4032 5.5242 5.5242 5.6618 5.6618 6.8103 6.8103 6.8153 6.8153 6.9347 6.9347 6.9493 6.9493 7.1610 7.1610 7.1842 7.1842 7.3167 7.3167 7.3182 7.3182 7.7103 7.7103 7.7428 7.7428 8.0211 8.0211 8.0977 8.0977 8.1040 8.1040 8.7326 8.7326 8.7430 8.7430 8.7890 8.7890 9.1588 9.1589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 27994 PWs) bands (ev): -71.3172 -71.3172 -71.3163 -71.3163 -42.9756 -42.9756 -42.9727 -42.9727 -42.9721 -42.9721 -42.9719 -42.9719 -41.1064 -41.1064 -41.1064 -41.1064 -39.9060 -39.9060 -39.9060 -39.9060 -39.9059 -39.9059 -39.9059 -39.9059 -21.9487 -21.9487 -21.9452 -21.9452 -21.9424 -21.9424 -21.9270 -21.9270 -21.4668 -21.4668 -21.4583 -21.4583 -21.4377 -21.4377 -21.4376 -21.4376 -21.4191 -21.4191 -21.4178 -21.4178 -21.4088 -21.4088 -21.4083 -21.4083 -6.3378 -6.3378 -5.6876 -5.6876 -5.5860 -5.5860 -5.5580 -5.5580 -5.5568 -5.5568 -5.5412 -5.5412 -5.4466 -5.4466 -5.4453 -5.4453 1.8821 1.8821 2.3954 2.3954 2.5623 2.5623 2.5950 2.5950 2.6203 2.6203 3.1000 3.1000 3.1753 3.1753 3.6983 3.6983 3.9571 3.9571 4.0756 4.0756 4.0791 4.0791 4.1494 4.1494 4.1798 4.1798 4.3462 4.3462 4.3485 4.3485 4.6240 4.6240 4.6746 4.6746 4.6924 4.6924 4.7882 4.7882 4.9397 4.9397 5.1305 5.1305 5.1657 5.1657 5.5775 5.5775 5.6392 5.6392 6.7124 6.7124 6.8896 6.8896 6.9194 6.9194 6.9748 6.9748 7.1555 7.1555 7.2476 7.2476 7.2953 7.2953 7.3032 7.3032 7.4949 7.4949 7.5180 7.5180 8.0304 8.0304 8.2024 8.2024 8.3445 8.3445 8.4510 8.4510 8.9485 8.9485 8.9803 8.9803 9.1872 9.1872 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0107 0.0107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 27922 PWs) bands (ev): -71.3160 -71.3160 -71.3151 -71.3151 -42.9749 -42.9749 -42.9733 -42.9733 -42.9721 -42.9721 -42.9720 -42.9720 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9058 -39.9058 -21.9476 -21.9476 -21.9453 -21.9453 -21.9386 -21.9386 -21.9309 -21.9309 -21.4648 -21.4648 -21.4529 -21.4529 -21.4432 -21.4432 -21.4327 -21.4327 -21.4237 -21.4237 -21.4172 -21.4172 -21.4129 -21.4129 -21.4081 -21.4081 -6.1404 -6.1404 -5.8727 -5.8727 -5.6902 -5.6902 -5.5842 -5.5842 -5.5673 -5.5673 -5.4685 -5.4685 -5.4460 -5.4460 -5.4380 -5.4380 2.2878 2.2878 2.5401 2.5401 2.7575 2.7575 2.8734 2.8734 3.0017 3.0017 3.2751 3.2751 3.2826 3.2826 3.3881 3.3881 3.6998 3.6998 3.7485 3.7485 3.9189 3.9189 4.0697 4.0697 4.0843 4.0843 4.1796 4.1796 4.2571 4.2571 4.3903 4.3903 4.4892 4.4892 4.5897 4.5897 4.6447 4.6447 4.8232 4.8232 5.1055 5.1055 5.1972 5.1972 5.3033 5.3033 5.5791 5.5791 6.8612 6.8612 6.9075 6.9075 6.9391 6.9391 6.9772 6.9772 7.0444 7.0444 7.0990 7.0990 7.2869 7.2869 7.3574 7.3574 7.3698 7.3698 7.4024 7.4024 8.2420 8.2420 8.4730 8.4730 8.4929 8.4929 8.7723 8.7723 8.8715 8.8715 8.9213 8.9213 9.1137 9.1138 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9744 0.9744 0.4076 0.4076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 27961 PWs) bands (ev): -71.3167 -71.3167 -71.3157 -71.3157 -42.9752 -42.9752 -42.9730 -42.9730 -42.9721 -42.9721 -42.9720 -42.9720 -41.1064 -41.1064 -41.1064 -41.1064 -39.9060 -39.9060 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -21.9481 -21.9481 -21.9450 -21.9450 -21.9403 -21.9403 -21.9293 -21.9293 -21.4661 -21.4661 -21.4533 -21.4533 -21.4433 -21.4433 -21.4330 -21.4330 -21.4231 -21.4231 -21.4160 -21.4160 -21.4126 -21.4126 -21.4076 -21.4076 -6.2181 -6.2181 -5.8038 -5.8038 -5.6973 -5.6973 -5.5581 -5.5581 -5.5459 -5.5459 -5.4719 -5.4719 -5.4578 -5.4578 -5.4381 -5.4381 2.1321 2.1321 2.4717 2.4717 2.6781 2.6781 2.8280 2.8280 2.8984 2.8984 3.1847 3.1847 3.2058 3.2058 3.4611 3.4611 3.7841 3.7841 3.8292 3.8292 3.9892 3.9892 4.1480 4.1480 4.1591 4.1591 4.1807 4.1807 4.2998 4.2998 4.4472 4.4472 4.5668 4.5668 4.5802 4.5802 4.7940 4.7940 4.8536 4.8536 5.0903 5.0903 5.2746 5.2746 5.3233 5.3233 5.5486 5.5486 6.8994 6.8994 6.9154 6.9154 6.9506 6.9506 6.9800 6.9800 6.9920 6.9920 7.1376 7.1376 7.2496 7.2496 7.3118 7.3118 7.3688 7.3688 7.6353 7.6353 8.2607 8.2607 8.4131 8.4131 8.4515 8.4515 8.6554 8.6554 8.7965 8.7965 8.8838 8.8838 9.1019 9.1019 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.0387 0.0387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 27922 PWs) bands (ev): -71.3164 -71.3164 -71.3146 -71.3146 -42.9751 -42.9751 -42.9732 -42.9732 -42.9721 -42.9721 -42.9719 -42.9719 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9058 -39.9058 -21.9483 -21.9483 -21.9448 -21.9448 -21.9403 -21.9403 -21.9293 -21.9293 -21.4669 -21.4669 -21.4487 -21.4487 -21.4475 -21.4475 -21.4321 -21.4321 -21.4236 -21.4236 -21.4170 -21.4170 -21.4122 -21.4122 -21.4070 -21.4070 -6.1795 -6.1795 -5.9375 -5.9375 -5.5509 -5.5509 -5.5443 -5.5443 -5.5415 -5.5415 -5.5151 -5.5151 -5.4614 -5.4614 -5.4602 -5.4602 2.1960 2.1960 2.3790 2.3790 2.7232 2.7232 2.7258 2.7258 3.0433 3.0433 3.1582 3.1582 3.2155 3.2155 3.6599 3.6599 3.6942 3.6942 3.7491 3.7491 3.9850 3.9850 4.1117 4.1117 4.1860 4.1860 4.2080 4.2080 4.3144 4.3144 4.3492 4.3492 4.5270 4.5270 4.5304 4.5304 4.5874 4.5874 4.8421 4.8421 4.9657 4.9657 5.4437 5.4437 5.5274 5.5274 5.6035 5.6035 6.8376 6.8376 6.8679 6.8679 6.9049 6.9049 7.0495 7.0495 7.1153 7.1153 7.1361 7.1361 7.3858 7.3858 7.3936 7.3936 7.5131 7.5131 7.5239 7.5239 8.2775 8.2775 8.2792 8.2792 8.4995 8.4995 8.5959 8.5959 8.9360 8.9361 8.9439 8.9439 9.0069 9.0198 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9633 0.9633 0.1723 0.1723 0.0433 0.0433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 27922 PWs) bands (ev): -71.3160 -71.3160 -71.3151 -71.3151 -42.9748 -42.9748 -42.9734 -42.9734 -42.9721 -42.9721 -42.9719 -42.9719 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9058 -39.9058 -21.9476 -21.9476 -21.9452 -21.9452 -21.9388 -21.9388 -21.9309 -21.9309 -21.4647 -21.4647 -21.4530 -21.4530 -21.4433 -21.4433 -21.4326 -21.4326 -21.4236 -21.4236 -21.4173 -21.4173 -21.4128 -21.4128 -21.4080 -21.4080 -6.1404 -6.1404 -5.8727 -5.8727 -5.6902 -5.6902 -5.5842 -5.5842 -5.5673 -5.5673 -5.4685 -5.4685 -5.4460 -5.4460 -5.4380 -5.4380 2.2878 2.2878 2.5400 2.5400 2.7575 2.7575 2.8734 2.8734 3.0017 3.0017 3.2751 3.2751 3.2826 3.2826 3.3881 3.3881 3.6998 3.6998 3.7485 3.7485 3.9188 3.9188 4.0698 4.0698 4.0843 4.0843 4.1796 4.1796 4.2571 4.2571 4.3903 4.3903 4.4892 4.4892 4.5897 4.5897 4.6447 4.6447 4.8232 4.8232 5.1055 5.1055 5.1972 5.1972 5.3033 5.3033 5.5791 5.5791 6.8612 6.8612 6.9075 6.9075 6.9391 6.9391 6.9772 6.9772 7.0444 7.0444 7.0990 7.0990 7.2869 7.2869 7.3574 7.3574 7.3698 7.3698 7.4024 7.4024 8.2420 8.2420 8.4730 8.4730 8.4929 8.4929 8.7724 8.7724 8.8714 8.8714 8.9213 8.9213 9.1137 9.1137 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9744 0.9744 0.4077 0.4077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 27866 PWs) bands (ev): -71.3146 -71.3146 -71.3146 -71.3146 -42.9742 -42.9742 -42.9741 -42.9741 -42.9721 -42.9721 -42.9719 -42.9719 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9058 -39.9058 -39.9058 -39.9058 -21.9464 -21.9464 -21.9462 -21.9462 -21.9349 -21.9349 -21.9347 -21.9347 -21.4593 -21.4593 -21.4591 -21.4591 -21.4367 -21.4367 -21.4365 -21.4365 -21.4219 -21.4219 -21.4217 -21.4217 -21.4104 -21.4104 -21.4102 -21.4102 -5.9978 -5.9978 -5.9978 -5.9978 -5.6075 -5.6075 -5.6075 -5.6075 -5.5850 -5.5850 -5.5850 -5.5850 -5.4218 -5.4218 -5.4218 -5.4218 2.5284 2.5284 2.5284 2.5284 2.8951 2.8951 2.8951 2.8951 3.0739 3.0739 3.0739 3.0739 3.6145 3.6145 3.6145 3.6145 3.7410 3.7410 3.7410 3.7410 3.8160 3.8160 3.8160 3.8160 3.9813 3.9813 3.9813 3.9813 4.2037 4.2037 4.2037 4.2037 4.6011 4.6011 4.6012 4.6012 4.7098 4.7098 4.7098 4.7098 4.8822 4.8822 4.8822 4.8822 5.6205 5.6205 5.6205 5.6205 6.8907 6.8907 6.8907 6.8907 6.9424 6.9424 6.9424 6.9424 7.0438 7.0438 7.0438 7.0438 7.2853 7.2853 7.2853 7.2853 7.3380 7.3380 7.3380 7.3380 8.1492 8.1492 8.1493 8.1493 8.8402 8.8402 8.8403 8.8403 9.0625 9.0625 9.0626 9.0627 9.1794 9.1794 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9755 0.9755 0.9755 0.9755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 27922 PWs) bands (ev): -71.3160 -71.3160 -71.3151 -71.3151 -42.9748 -42.9748 -42.9734 -42.9734 -42.9721 -42.9721 -42.9719 -42.9719 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9058 -39.9058 -21.9476 -21.9476 -21.9452 -21.9452 -21.9388 -21.9388 -21.9309 -21.9309 -21.4647 -21.4647 -21.4530 -21.4530 -21.4433 -21.4433 -21.4326 -21.4326 -21.4236 -21.4236 -21.4173 -21.4173 -21.4129 -21.4129 -21.4080 -21.4080 -6.1404 -6.1404 -5.8727 -5.8727 -5.6902 -5.6902 -5.5842 -5.5842 -5.5673 -5.5673 -5.4685 -5.4685 -5.4460 -5.4460 -5.4380 -5.4380 2.2878 2.2878 2.5401 2.5401 2.7575 2.7575 2.8734 2.8734 3.0017 3.0017 3.2751 3.2751 3.2826 3.2826 3.3881 3.3881 3.6998 3.6998 3.7485 3.7485 3.9188 3.9188 4.0697 4.0697 4.0843 4.0843 4.1796 4.1796 4.2571 4.2571 4.3903 4.3903 4.4892 4.4892 4.5897 4.5897 4.6447 4.6447 4.8232 4.8232 5.1055 5.1055 5.1972 5.1972 5.3033 5.3033 5.5791 5.5791 6.8612 6.8612 6.9075 6.9075 6.9391 6.9391 6.9772 6.9772 7.0444 7.0444 7.0990 7.0990 7.2869 7.2869 7.3574 7.3574 7.3698 7.3698 7.4024 7.4024 8.2421 8.2421 8.4730 8.4730 8.4929 8.4929 8.7724 8.7724 8.8714 8.8714 8.9213 8.9213 9.1138 9.1138 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9744 0.9744 0.4077 0.4077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 27961 PWs) bands (ev): -71.3167 -71.3167 -71.3157 -71.3157 -42.9751 -42.9751 -42.9732 -42.9732 -42.9721 -42.9721 -42.9719 -42.9719 -41.1064 -41.1064 -41.1064 -41.1064 -39.9060 -39.9060 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -21.9480 -21.9480 -21.9450 -21.9450 -21.9405 -21.9405 -21.9292 -21.9292 -21.4660 -21.4660 -21.4534 -21.4534 -21.4434 -21.4434 -21.4330 -21.4330 -21.4231 -21.4231 -21.4161 -21.4161 -21.4127 -21.4127 -21.4075 -21.4075 -6.2181 -6.2181 -5.8038 -5.8038 -5.6973 -5.6973 -5.5581 -5.5581 -5.5459 -5.5459 -5.4718 -5.4718 -5.4578 -5.4578 -5.4381 -5.4381 2.1321 2.1321 2.4717 2.4717 2.6781 2.6781 2.8280 2.8280 2.8984 2.8984 3.1847 3.1847 3.2058 3.2058 3.4611 3.4611 3.7841 3.7841 3.8292 3.8292 3.9892 3.9892 4.1480 4.1480 4.1591 4.1591 4.1807 4.1807 4.2998 4.2998 4.4472 4.4472 4.5668 4.5668 4.5802 4.5802 4.7940 4.7940 4.8536 4.8536 5.0903 5.0903 5.2746 5.2746 5.3233 5.3233 5.5486 5.5486 6.8994 6.8994 6.9154 6.9154 6.9506 6.9506 6.9800 6.9800 6.9920 6.9920 7.1376 7.1376 7.2496 7.2496 7.3118 7.3118 7.3688 7.3688 7.6353 7.6353 8.2607 8.2607 8.4131 8.4131 8.4515 8.4515 8.6554 8.6554 8.7964 8.7964 8.8838 8.8838 9.1019 9.1019 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.0387 0.0387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 27916 PWs) bands (ev): -71.3155 -71.3155 -71.3155 -71.3155 -42.9742 -42.9742 -42.9741 -42.9741 -42.9721 -42.9721 -42.9720 -42.9720 -41.1064 -41.1064 -41.1064 -41.1064 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9059 -39.9058 -39.9058 -21.9470 -21.9470 -21.9455 -21.9455 -21.9354 -21.9354 -21.9343 -21.9343 -21.4635 -21.4635 -21.4510 -21.4510 -21.4453 -21.4453 -21.4317 -21.4317 -21.4245 -21.4245 -21.4159 -21.4159 -21.4155 -21.4155 -21.4084 -21.4084 -5.9739 -5.9739 -5.9735 -5.9735 -5.7195 -5.7195 -5.7185 -5.7185 -5.4724 -5.4724 -5.4700 -5.4700 -5.4486 -5.4486 -5.4469 -5.4469 2.5952 2.5952 2.6077 2.6077 2.7805 2.7805 2.8093 2.8093 3.2550 3.2550 3.2703 3.2703 3.3805 3.3805 3.4488 3.4488 3.5344 3.5344 3.5674 3.5674 3.7901 3.7901 3.8732 3.8732 4.0410 4.0410 4.1101 4.1101 4.2799 4.2799 4.3624 4.3624 4.5255 4.5255 4.5321 4.5321 4.7473 4.7473 4.7759 4.7759 5.1406 5.1406 5.1902 5.1902 5.2626 5.2626 5.3270 5.3270 6.8666 6.8666 6.9130 6.9130 6.9586 6.9586 7.0065 7.0065 7.0251 7.0251 7.0527 7.0527 7.1990 7.1990 7.2136 7.2136 7.3779 7.3779 7.4023 7.4023 8.5275 8.5275 8.5306 8.5306 8.5593 8.5593 8.5725 8.5725 9.0255 9.0255 9.0334 9.0334 9.0628 9.0628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9937 0.9937 0.9540 0.9540 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0939 ev ! total energy = -968.79818619 Ry Harris-Foulkes estimate = -968.79818620 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -517.08631777 Ry hartree contribution = 290.63370446 Ry xc contribution = -167.03596886 Ry ewald contribution = -575.30875081 Ry smearing contrib. (-TS) = -0.00085322 Ry convergence has been achieved in 18 iterations Writing output data file Sc2MnSe4.save init_run : 8.04s CPU 8.19s WALL ( 1 calls) electrons : 402.33s CPU 409.59s WALL ( 1 calls) Called by init_run: wfcinit : 7.56s CPU 7.63s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 346.86s CPU 352.27s WALL ( 18 calls) sum_band : 52.54s CPU 53.63s WALL ( 18 calls) v_of_rho : 0.36s CPU 0.38s WALL ( 19 calls) v_h : 0.02s CPU 0.03s WALL ( 19 calls) v_xc : 0.35s CPU 0.35s WALL ( 19 calls) newd : 2.09s CPU 2.80s WALL ( 19 calls) mix_rho : 0.30s CPU 0.31s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.63s CPU 0.61s WALL ( 481 calls) cegterg : 339.10s CPU 344.15s WALL ( 234 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.42s WALL ( 234 calls) addusdens : 1.03s CPU 1.79s WALL ( 18 calls) Called by *egterg: h_psi : 246.70s CPU 248.49s WALL ( 1191 calls) s_psi : 9.32s CPU 9.34s WALL ( 1191 calls) g_psi : 0.26s CPU 0.27s WALL ( 944 calls) cdiaghg : 55.93s CPU 56.17s WALL ( 1178 calls) cegterg:over : 13.50s CPU 13.48s WALL ( 944 calls) cegterg:upda : 10.39s CPU 10.43s WALL ( 944 calls) cegterg:last : 3.68s CPU 3.65s WALL ( 234 calls) cdiaghg:chol : 2.16s CPU 2.30s WALL ( 1178 calls) cdiaghg:inve : 1.99s CPU 1.90s WALL ( 1178 calls) cdiaghg:para : 4.27s CPU 4.29s WALL ( 2356 calls) Called by h_psi: h_psi:vloc : 224.36s CPU 226.09s WALL ( 1191 calls) h_psi:vnl : 21.64s CPU 21.72s WALL ( 1191 calls) add_vuspsi : 10.03s CPU 10.09s WALL ( 1191 calls) General routines calbec : 15.99s CPU 16.02s WALL ( 1425 calls) fft : 0.98s CPU 0.93s WALL ( 573 calls) ffts : 0.22s CPU 0.21s WALL ( 148 calls) fftw : 256.81s CPU 259.15s WALL ( 428140 calls) interpolate : 0.46s CPU 0.45s WALL ( 148 calls) Parallel routines fft_scatter : 137.22s CPU 138.76s WALL ( 428861 calls) PWSCF : 7m 1.33s CPU 7m11.98s WALL This run was terminated on: 7:53: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=