Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:52:41 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 109 32 8 8056 1285 184 Max 110 33 9 8062 1326 192 Sum 7875 2333 641 580239 94071 13617 bravais-lattice index = 14 lattice parameter (alat) = 11.2136 a.u. unit-cell volume = 2092.7403 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 11.213634 celldm(2)= 1.282321 celldm(3)= 1.377486 celldm(4)= -0.457072 celldm(5)= 0.062965 celldm(6)= -0.315103 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.404063 1.216996 0.000000 ) a(3) = ( 0.086733 -0.634609 1.219514 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.332017 0.101653 ) b(2) = ( 0.000000 0.821695 0.427593 ) b(3) = ( 0.000000 0.000000 0.819999 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) V 13.00 50.94150 V( 1.00) I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2733329), wk = 0.0555556 k( 3) = ( 0.0000000 0.2738984 0.1425309), wk = 0.0555556 k( 4) = ( 0.0000000 0.2738984 0.4158638), wk = 0.0555556 k( 5) = ( 0.0000000 0.2738984 -0.1308020), wk = 0.0555556 k( 6) = ( 0.2500000 0.0830041 0.0254134), wk = 0.0555556 k( 7) = ( 0.2500000 0.0830041 0.2987462), wk = 0.0555556 k( 8) = ( 0.2500000 0.0830041 -0.2479195), wk = 0.0555556 k( 9) = ( 0.2500000 0.3569025 0.1679443), wk = 0.0555556 k( 10) = ( 0.2500000 0.3569025 0.4412771), wk = 0.0555556 k( 11) = ( 0.2500000 0.3569025 -0.1053886), wk = 0.0555556 k( 12) = ( 0.2500000 -0.1908942 -0.1171175), wk = 0.0555556 k( 13) = ( 0.2500000 -0.1908942 0.1562153), wk = 0.0555556 k( 14) = ( 0.2500000 -0.1908942 -0.3904504), wk = 0.0555556 k( 15) = ( -0.5000000 -0.1660083 -0.0508267), wk = 0.0277778 k( 16) = ( -0.5000000 -0.1660083 0.2225061), wk = 0.0555556 k( 17) = ( -0.5000000 0.1078901 0.0917042), wk = 0.0555556 k( 18) = ( -0.5000000 0.1078901 0.3650370), wk = 0.0555556 k( 19) = ( -0.5000000 0.1078901 -0.1816287), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 580239 G-vectors FFT dimensions: ( 96, 120, 125) Smooth grid: 94071 G-vectors FFT dimensions: ( 50, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 338, 110) NL pseudopotentials 0.95 Mb ( 169, 368) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.06 Mb ( 8062) G-vector shells 0.06 Mb ( 7976) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 338, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.24 Mb ( 368, 2, 110) Arrays for rho mixing 2.81 Mb ( 23040, 8) Initial potential from superposition of free atoms starting charge 91.99797, renormalised to 92.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 83.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.6 secs total energy = -604.21652506 Ry Harris-Foulkes estimate = -606.18087104 Ry estimated scf accuracy < 2.46383302 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 4.3 total cpu time spent up to now is 35.4 secs total energy = -601.51834964 Ry Harris-Foulkes estimate = -612.95502716 Ry estimated scf accuracy < 63.56995157 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 5.7 total cpu time spent up to now is 50.9 secs total energy = -605.44747551 Ry Harris-Foulkes estimate = -607.18123874 Ry estimated scf accuracy < 6.68281213 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 3.0 total cpu time spent up to now is 61.8 secs total energy = -605.85779772 Ry Harris-Foulkes estimate = -605.94805336 Ry estimated scf accuracy < 0.39010119 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 2.4 total cpu time spent up to now is 71.7 secs total energy = -605.89935807 Ry Harris-Foulkes estimate = -605.92243021 Ry estimated scf accuracy < 0.06061226 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 4.1 total cpu time spent up to now is 84.3 secs total energy = -605.91473192 Ry Harris-Foulkes estimate = -605.91944050 Ry estimated scf accuracy < 0.01861159 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 2.1 total cpu time spent up to now is 94.2 secs total energy = -605.91632438 Ry Harris-Foulkes estimate = -605.91949815 Ry estimated scf accuracy < 0.02531142 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 103.0 secs total energy = -605.91798052 Ry Harris-Foulkes estimate = -605.91863906 Ry estimated scf accuracy < 0.00552143 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-06, avg # of iterations = 1.0 total cpu time spent up to now is 111.7 secs total energy = -605.91844210 Ry Harris-Foulkes estimate = -605.91848809 Ry estimated scf accuracy < 0.00032379 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 4.0 total cpu time spent up to now is 123.3 secs total energy = -605.91849407 Ry Harris-Foulkes estimate = -605.91853445 Ry estimated scf accuracy < 0.00021898 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 1.2 total cpu time spent up to now is 132.0 secs total energy = -605.91851989 Ry Harris-Foulkes estimate = -605.91852709 Ry estimated scf accuracy < 0.00006468 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-08, avg # of iterations = 1.1 total cpu time spent up to now is 140.6 secs total energy = -605.91852493 Ry Harris-Foulkes estimate = -605.91852354 Ry estimated scf accuracy < 0.00000508 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-09, avg # of iterations = 3.8 total cpu time spent up to now is 151.3 secs total energy = -605.91852583 Ry Harris-Foulkes estimate = -605.91852593 Ry estimated scf accuracy < 0.00000188 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 1.8 total cpu time spent up to now is 160.2 secs total energy = -605.91852610 Ry Harris-Foulkes estimate = -605.91852602 Ry estimated scf accuracy < 0.00000019 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 3.7 total cpu time spent up to now is 171.3 secs total energy = -605.91852613 Ry Harris-Foulkes estimate = -605.91852613 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.4 total cpu time spent up to now is 182.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11747 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7672 -35.7672 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5892 -13.5892 -13.3190 -13.3190 -12.2718 -12.2718 -11.4008 -11.4008 -11.1347 -11.1347 -10.8941 -10.8941 -9.3023 -9.3023 -9.0722 -9.0722 -7.9409 -7.9409 -7.6235 -7.6235 -2.3093 -2.3093 -2.2241 -2.2241 -2.0982 -2.0982 -1.6897 -1.6897 -1.5787 -1.5787 -1.4283 -1.4283 -1.2311 -1.2311 -1.1932 -1.1932 -1.0005 -1.0005 -0.5714 -0.5714 -0.4222 -0.4222 -0.0858 -0.0858 0.2087 0.2087 0.2393 0.2393 0.4759 0.4759 0.7429 0.7429 0.8108 0.8108 1.4341 1.4341 1.6956 1.6956 1.9729 1.9729 2.0380 2.0380 2.5540 2.5540 2.6467 2.6467 3.0512 3.0512 3.3126 3.3126 3.4718 3.4718 3.7411 3.7411 4.0041 4.0041 4.1692 4.1692 4.2839 4.2839 4.4747 4.4747 4.5144 4.5144 4.7886 4.7886 4.9674 4.9674 5.0198 5.0198 5.0957 5.0957 5.5040 5.5040 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 0.9378 0.9378 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2733 ( 11761 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5616 -13.5616 -13.3475 -13.3475 -12.2740 -12.2740 -11.3973 -11.3973 -11.1356 -11.1356 -10.9054 -10.9054 -9.2863 -9.2863 -9.0777 -9.0777 -7.9492 -7.9492 -7.6101 -7.6101 -2.3951 -2.3951 -2.0857 -2.0857 -2.0052 -2.0052 -1.6525 -1.6525 -1.6057 -1.6057 -1.5321 -1.5321 -1.2345 -1.2345 -1.0751 -1.0751 -0.9956 -0.9956 -0.5904 -0.5904 -0.4531 -0.4531 -0.1073 -0.1073 -0.0523 -0.0523 0.3668 0.3668 0.5014 0.5014 0.7139 0.7139 0.8169 0.8169 1.4371 1.4371 1.6060 1.6060 1.6927 1.6927 2.2117 2.2117 2.4395 2.4395 2.7307 2.7307 3.2066 3.2066 3.3419 3.3419 3.4605 3.4605 3.6503 3.6503 3.8938 3.8938 4.2252 4.2252 4.2927 4.2927 4.5142 4.5142 4.5682 4.5682 4.7854 4.7854 4.9111 4.9111 5.0317 5.0317 5.0777 5.0777 5.6306 5.6306 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 0.0000 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 0.2739 0.1425 ( 11754 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5767 -13.5767 -13.3234 -13.3234 -12.2784 -12.2784 -11.4073 -11.4073 -11.1250 -11.1250 -10.9037 -10.9037 -9.3602 -9.3602 -9.1292 -9.1292 -7.8298 -7.8298 -7.5128 -7.5128 -2.4564 -2.4564 -2.2009 -2.2009 -2.1348 -2.1348 -2.0192 -2.0192 -1.7153 -1.7153 -1.3855 -1.3855 -1.2440 -1.2440 -1.1953 -1.1953 -0.8363 -0.8363 -0.5315 -0.5315 -0.3680 -0.3680 -0.2076 -0.2076 0.0253 0.0253 0.3429 0.3429 0.7196 0.7196 0.9118 0.9118 1.1269 1.1269 1.5444 1.5444 1.6955 1.6955 1.8396 1.8396 2.2551 2.2551 2.5319 2.5319 2.6707 2.6707 3.0400 3.0400 3.2177 3.2177 3.3891 3.3891 3.6852 3.6852 3.8953 3.8953 4.0646 4.0646 4.2646 4.2646 4.3575 4.3575 4.4834 4.4834 4.5271 4.5271 4.7474 4.7474 5.0613 5.0613 5.2495 5.2495 5.4755 5.4755 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 0.1494 0.1494 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 0.2739 0.4159 ( 11754 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5555 -13.5555 -13.3444 -13.3444 -12.2837 -12.2837 -11.4027 -11.4027 -11.1255 -11.1255 -10.9066 -10.9066 -9.3496 -9.3496 -9.1405 -9.1405 -7.8291 -7.8291 -7.5119 -7.5119 -2.4851 -2.4851 -2.0874 -2.0874 -2.0217 -2.0217 -1.9276 -1.9276 -1.8000 -1.8000 -1.5472 -1.5472 -1.2953 -1.2953 -1.0296 -1.0296 -0.8728 -0.8728 -0.5799 -0.5799 -0.4091 -0.4091 -0.2600 -0.2600 0.0248 0.0248 0.3408 0.3408 0.7255 0.7255 0.9361 0.9361 1.0788 1.0788 1.5212 1.5212 1.6711 1.6711 1.8080 1.8080 2.1475 2.1475 2.4919 2.4919 2.7385 2.7385 3.0699 3.0699 3.2558 3.2558 3.4052 3.4052 3.7225 3.7225 3.9149 3.9149 4.1161 4.1161 4.1817 4.1817 4.3664 4.3664 4.4737 4.4737 4.5556 4.5556 4.6824 4.6824 5.0569 5.0569 5.3041 5.3041 5.4976 5.4976 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 0.9999 0.9999 0.0040 0.0040 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 0.2739-0.1308 ( 11779 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5636 -13.5636 -13.3354 -13.3354 -12.2865 -12.2865 -11.4018 -11.4018 -11.1250 -11.1250 -10.8980 -10.8980 -9.3552 -9.3552 -9.1466 -9.1466 -7.8202 -7.8202 -7.5240 -7.5240 -2.3663 -2.3663 -2.0998 -2.0998 -2.0655 -2.0655 -2.0021 -2.0021 -1.7629 -1.7629 -1.5939 -1.5939 -1.2905 -1.2905 -1.0675 -1.0675 -0.9191 -0.9191 -0.6249 -0.6249 -0.3948 -0.3948 -0.0564 -0.0564 0.0950 0.0950 0.3453 0.3453 0.5631 0.5631 0.8459 0.8459 1.2054 1.2054 1.5125 1.5125 1.6687 1.6687 1.9825 1.9825 2.0310 2.0310 2.4055 2.4055 2.8399 2.8399 3.0068 3.0068 3.2482 3.2482 3.5418 3.5418 3.6609 3.6609 3.9458 3.9458 4.1195 4.1195 4.1941 4.1941 4.3018 4.3018 4.4223 4.4223 4.5779 4.5779 4.6707 4.6707 5.1562 5.1562 5.2075 5.2075 5.5058 5.5058 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 0.9991 0.9991 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0830 0.0254 ( 11746 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5479 -13.5479 -13.3566 -13.3566 -12.2252 -12.2252 -11.4164 -11.4164 -11.1967 -11.1967 -10.8743 -10.8743 -9.2850 -9.2850 -9.1023 -9.1023 -7.9237 -7.9237 -7.6426 -7.6426 -2.4602 -2.4602 -2.3465 -2.3465 -1.8861 -1.8861 -1.7073 -1.7073 -1.5637 -1.5637 -1.4451 -1.4451 -1.1854 -1.1854 -1.1490 -1.1490 -1.0034 -1.0034 -0.6390 -0.6390 -0.4168 -0.4168 -0.0020 -0.0020 0.1996 0.1996 0.3330 0.3330 0.5362 0.5362 0.7286 0.7286 0.8114 0.8114 1.4213 1.4213 1.5788 1.5788 1.9436 1.9436 2.1344 2.1344 2.4170 2.4170 2.6415 2.6415 3.0947 3.0947 3.2905 3.2905 3.5461 3.5461 3.6275 3.6275 3.9393 3.9393 4.2896 4.2896 4.3709 4.3709 4.5052 4.5052 4.6312 4.6312 4.7498 4.7498 4.9113 4.9113 5.0048 5.0048 5.1105 5.1105 5.4232 5.4232 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 0.9994 0.9994 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 0.0830 0.2987 ( 11750 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5309 -13.5309 -13.3696 -13.3696 -12.2322 -12.2322 -11.4139 -11.4139 -11.1995 -11.1995 -10.8826 -10.8826 -9.2733 -9.2733 -9.1026 -9.1026 -7.9327 -7.9327 -7.6327 -7.6327 -2.3070 -2.3070 -2.2415 -2.2415 -2.0318 -2.0318 -1.6633 -1.6633 -1.6174 -1.6174 -1.5762 -1.5762 -1.1749 -1.1749 -1.0935 -1.0935 -0.9730 -0.9730 -0.6383 -0.6383 -0.3396 -0.3396 -0.0077 -0.0077 0.1227 0.1227 0.2340 0.2340 0.5971 0.5971 0.7164 0.7164 0.7999 0.7999 1.3653 1.3653 1.4547 1.4547 1.7865 1.7865 2.2077 2.2077 2.3191 2.3191 2.6940 2.6940 3.2212 3.2212 3.3273 3.3273 3.4918 3.4918 3.7061 3.7061 3.9878 3.9878 4.2177 4.2177 4.3750 4.3750 4.5435 4.5435 4.6416 4.6416 4.7332 4.7332 4.8614 4.8614 5.0236 5.0236 5.0914 5.0914 5.5596 5.5596 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 0.9804 0.9804 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 0.0830-0.2479 ( 11749 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5238 -13.5238 -13.3787 -13.3787 -12.2291 -12.2291 -11.4194 -11.4194 -11.1961 -11.1961 -10.8793 -10.8793 -9.2888 -9.2888 -9.0856 -9.0856 -7.9313 -7.9313 -7.6416 -7.6416 -2.4513 -2.4513 -2.1732 -2.1732 -1.7927 -1.7927 -1.6900 -1.6900 -1.6198 -1.6198 -1.5799 -1.5799 -1.2071 -1.2071 -1.1214 -1.1214 -0.9940 -0.9940 -0.6961 -0.6961 -0.3835 -0.3835 -0.0685 -0.0685 0.1808 0.1808 0.3049 0.3049 0.5004 0.5004 0.7354 0.7354 0.8692 0.8692 1.3113 1.3113 1.4455 1.4455 1.8818 1.8818 2.1675 2.1675 2.3582 2.3582 2.7329 2.7329 3.0622 3.0622 3.3567 3.3567 3.4825 3.4825 3.7955 3.7955 4.0269 4.0269 4.1997 4.1997 4.3740 4.3740 4.4893 4.4893 4.6670 4.6670 4.7385 4.7385 4.8968 4.8968 5.0031 5.0031 5.0582 5.0582 5.5448 5.5448 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 0.7372 0.7372 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 0.3569 0.1679 ( 11744 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5355 -13.5355 -13.3607 -13.3607 -12.2307 -12.2307 -11.4296 -11.4296 -11.1784 -11.1784 -10.8881 -10.8881 -9.3663 -9.3663 -9.1214 -9.1214 -7.8575 -7.8575 -7.5012 -7.5012 -2.4629 -2.4629 -2.3596 -2.3596 -2.1693 -2.1693 -1.9960 -1.9960 -1.6234 -1.6234 -1.3753 -1.3753 -1.2191 -1.2191 -1.1358 -1.1358 -0.9801 -0.9801 -0.4994 -0.4994 -0.3673 -0.3673 0.0215 0.0215 0.1331 0.1331 0.2680 0.2680 0.7363 0.7363 0.9846 0.9846 1.0714 1.0714 1.3745 1.3745 1.6314 1.6314 1.9173 1.9173 2.2171 2.2171 2.4553 2.4553 2.7564 2.7564 3.0903 3.0903 3.1549 3.1549 3.3814 3.3814 3.6775 3.6775 3.8995 3.8995 4.1141 4.1141 4.3035 4.3035 4.3682 4.3682 4.4875 4.4875 4.6618 4.6618 4.7171 4.7171 5.0524 5.0524 5.2056 5.2056 5.4470 5.4470 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 0.0046 0.0046 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 0.3569 0.4413 ( 11754 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5288 -13.5288 -13.3629 -13.3629 -12.2398 -12.2398 -11.4261 -11.4261 -11.1809 -11.1809 -10.8873 -10.8873 -9.3524 -9.3524 -9.1380 -9.1380 -7.8546 -7.8546 -7.5070 -7.5070 -2.4663 -2.4663 -2.1701 -2.1701 -2.0288 -2.0288 -1.9205 -1.9205 -1.7496 -1.7496 -1.5909 -1.5909 -1.3004 -1.3004 -1.0619 -1.0619 -0.9746 -0.9746 -0.5653 -0.5653 -0.4007 -0.4007 0.0837 0.0837 0.1257 0.1257 0.3325 0.3325 0.6196 0.6196 0.9515 0.9515 1.0639 1.0639 1.3516 1.3516 1.6071 1.6071 1.8715 1.8715 2.1830 2.1830 2.4696 2.4696 2.7939 2.7939 3.0792 3.0792 3.2093 3.2093 3.4976 3.4976 3.6770 3.6770 3.8772 3.8772 4.1339 4.1339 4.2156 4.2156 4.3522 4.3522 4.5297 4.5297 4.6042 4.6042 4.6699 4.6699 5.0688 5.0688 5.2443 5.2443 5.4548 5.4548 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 0.0011 0.0011 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 0.3569-0.1054 ( 11732 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0564 -35.0564 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5225 -13.5225 -13.3715 -13.3715 -12.2383 -12.2383 -11.4295 -11.4295 -11.1779 -11.1779 -10.8782 -10.8782 -9.3906 -9.3906 -9.1083 -9.1083 -7.8454 -7.8454 -7.5160 -7.5160 -2.4408 -2.4408 -2.1864 -2.1864 -2.0841 -2.0841 -1.9545 -1.9545 -1.6730 -1.6730 -1.6052 -1.6052 -1.2517 -1.2517 -1.1014 -1.1014 -0.9676 -0.9676 -0.5820 -0.5820 -0.5060 -0.5060 0.0278 0.0278 0.1286 0.1286 0.3796 0.3796 0.7244 0.7244 0.9723 0.9723 1.1528 1.1528 1.4420 1.4420 1.6868 1.6868 1.8560 1.8560 2.1896 2.1896 2.3440 2.3440 2.7760 2.7760 3.0208 3.0208 3.2499 3.2499 3.3943 3.3943 3.6003 3.6003 3.9094 3.9094 4.1596 4.1596 4.2411 4.2411 4.3342 4.3342 4.4762 4.4762 4.6333 4.6333 4.7516 4.7516 5.1170 5.1170 5.2178 5.2178 5.4606 5.4606 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 0.9999 0.9999 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 k = 0.2500-0.1909-0.1171 ( 11753 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5404 -13.5404 -13.3566 -13.3566 -12.2296 -12.2296 -11.4253 -11.4253 -11.1849 -11.1849 -10.8842 -10.8842 -9.3352 -9.3352 -9.1602 -9.1602 -7.8245 -7.8245 -7.5349 -7.5349 -2.5202 -2.5202 -2.2999 -2.2999 -2.1237 -2.1237 -1.9335 -1.9335 -1.6943 -1.6943 -1.3572 -1.3572 -1.2169 -1.2169 -1.1643 -1.1643 -0.9811 -0.9811 -0.6366 -0.6366 -0.3642 -0.3642 0.0407 0.0407 0.2531 0.2531 0.2973 0.2973 0.6521 0.6521 0.9910 0.9910 1.0919 1.0919 1.4323 1.4323 1.5605 1.5605 1.8842 1.8842 2.2811 2.2811 2.4364 2.4364 2.7033 2.7033 3.0721 3.0721 3.2089 3.2089 3.5167 3.5167 3.7072 3.7072 3.9595 3.9595 4.0617 4.0617 4.2395 4.2395 4.3700 4.3700 4.4528 4.4528 4.5304 4.5304 4.7152 4.7152 5.1346 5.1346 5.2431 5.2431 5.4655 5.4655 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 0.9975 0.9975 0.1785 0.1785 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 = 0.2500-0.1909 0.1562 ( 11760 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5344 -13.5344 -13.3584 -13.3584 -12.2401 -12.2401 -11.4208 -11.4208 -11.1859 -11.1859 -10.8787 -10.8787 -9.3551 -9.3551 -9.1509 -9.1509 -7.8162 -7.8162 -7.5402 -7.5402 -2.3893 -2.3893 -2.2440 -2.2440 -2.0231 -2.0231 -1.9421 -1.9421 -1.7788 -1.7788 -1.5922 -1.5922 -1.2602 -1.2602 -1.0968 -1.0968 -0.9621 -0.9621 -0.6503 -0.6503 -0.4682 -0.4682 0.0553 0.0553 0.2141 0.2141 0.4178 0.4178 0.6440 0.6440 0.9441 0.9441 1.2039 1.2039 1.4196 1.4196 1.6551 1.6551 1.8672 1.8672 2.1657 2.1657 2.3369 2.3369 2.7451 2.7451 3.0339 3.0339 3.2827 3.2827 3.5262 3.5262 3.7026 3.7026 3.8942 3.8942 4.0444 4.0444 4.1677 4.1677 4.3891 4.3891 4.4962 4.4962 4.5449 4.5449 4.6880 4.6880 5.1781 5.1781 5.2203 5.2203 5.5347 5.5347 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 0.4367 0.4367 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 0.0000 0.0000 k = 0.2500-0.1909-0.3905 ( 11762 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.5157 -13.5157 -13.3795 -13.3795 -12.2351 -12.2351 -11.4271 -11.4271 -11.1829 -11.1829 -10.8850 -10.8850 -9.3642 -9.3642 -9.1279 -9.1279 -7.8259 -7.8259 -7.5318 -7.5318 -2.4596 -2.4596 -2.2274 -2.2274 -2.0382 -2.0382 -1.9698 -1.9698 -1.6905 -1.6905 -1.6156 -1.6156 -1.1911 -1.1911 -1.0855 -1.0855 -0.9003 -0.9003 -0.7367 -0.7367 -0.3340 -0.3340 -0.0001 -0.0001 0.1187 0.1187 0.3337 0.3337 0.6954 0.6954 0.9713 0.9713 1.0981 1.0981 1.4089 1.4089 1.6302 1.6302 1.9534 1.9534 2.1624 2.1624 2.3325 2.3325 2.7177 2.7177 3.1260 3.1260 3.2573 3.2573 3.3570 3.3570 3.7231 3.7231 3.9557 3.9557 4.1391 4.1391 4.1948 4.1948 4.4367 4.4367 4.5054 4.5054 4.5714 4.5714 4.6144 4.6144 5.1220 5.1220 5.2969 5.2969 5.4960 5.4960 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 0.9981 0.9981 0.0007 0.0007 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 =-0.5000-0.1660-0.0508 ( 11746 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6189 -34.6189 -34.6188 -34.6188 -13.4531 -13.4531 -13.4477 -13.4477 -12.1707 -12.1707 -11.4566 -11.4566 -11.2305 -11.2305 -10.8656 -10.8656 -9.2641 -9.2641 -9.1366 -9.1366 -7.9060 -7.9060 -7.6601 -7.6601 -2.5419 -2.5419 -2.4456 -2.4456 -1.7512 -1.7512 -1.7433 -1.7433 -1.5976 -1.5976 -1.4745 -1.4745 -1.1302 -1.1302 -1.1018 -1.1018 -0.8734 -0.8734 -0.8523 -0.8523 -0.2190 -0.2190 0.0093 0.0093 0.2225 0.2225 0.4137 0.4137 0.5204 0.5204 0.7773 0.7773 0.9963 0.9963 1.1712 1.1712 1.5393 1.5393 1.8692 1.8692 1.9531 1.9531 2.3094 2.3094 2.6908 2.6908 3.2276 3.2276 3.2663 3.2663 3.5107 3.5107 3.7127 3.7127 4.0758 4.0758 4.3771 4.3771 4.4995 4.4995 4.5760 4.5760 4.6420 4.6420 4.7246 4.7246 4.7774 4.7774 4.9913 4.9913 5.0816 5.0816 5.3155 5.3155 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 0.0716 0.0716 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 =-0.5000-0.1660 0.2225 ( 11749 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6189 -34.6189 -34.6188 -34.6188 -13.4580 -13.4580 -13.4362 -13.4362 -12.1783 -12.1783 -11.4646 -11.4646 -11.2272 -11.2272 -10.8696 -10.8696 -9.2732 -9.2732 -9.1128 -9.1128 -7.9107 -7.9107 -7.6687 -7.6687 -2.4044 -2.4044 -2.2367 -2.2367 -1.8998 -1.8998 -1.6835 -1.6835 -1.6491 -1.6491 -1.6145 -1.6145 -1.2383 -1.2383 -0.9523 -0.9523 -0.8930 -0.8930 -0.7914 -0.7914 -0.2488 -0.2488 -0.2116 -0.2116 0.1997 0.1997 0.3834 0.3834 0.6382 0.6382 0.7873 0.7873 0.9178 0.9178 1.1555 1.1555 1.3833 1.3833 1.7563 1.7563 2.1696 2.1696 2.3876 2.3876 2.7296 2.7296 3.0651 3.0651 3.3557 3.3557 3.5221 3.5221 3.8212 3.8212 3.9968 3.9968 4.2890 4.2890 4.4197 4.4197 4.6055 4.6055 4.6448 4.6448 4.7506 4.7506 4.8347 4.8347 4.9609 4.9609 5.0700 5.0700 5.4837 5.4837 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 0.9627 0.9627 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 =-0.5000 0.1079 0.0917 ( 11739 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.4503 -13.4503 -13.4428 -13.4428 -12.1729 -12.1729 -11.4744 -11.4744 -11.2106 -11.2106 -10.8783 -10.8783 -9.3421 -9.3421 -9.1514 -9.1514 -7.8531 -7.8531 -7.5230 -7.5230 -2.5361 -2.5361 -2.3832 -2.3832 -2.1707 -2.1707 -1.9690 -1.9690 -1.5658 -1.5658 -1.5002 -1.5002 -1.1574 -1.1574 -1.0796 -1.0796 -0.8894 -0.8894 -0.7596 -0.7596 -0.1832 -0.1832 0.0707 0.0707 0.2203 0.2203 0.3170 0.3170 0.7684 0.7684 0.9618 0.9618 1.1201 1.1201 1.3413 1.3413 1.4118 1.4118 1.8140 1.8140 2.3345 2.3345 2.4335 2.4335 2.7952 2.7952 3.0620 3.0620 3.2303 3.2303 3.5500 3.5500 3.6711 3.6711 3.8622 3.8622 4.0817 4.0817 4.2739 4.2739 4.3221 4.3221 4.5234 4.5234 4.6057 4.6057 4.7680 4.7680 5.1552 5.1552 5.1849 5.1849 5.4193 5.4193 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 0.0477 0.0477 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 =-0.5000 0.1079 0.3650 ( 11765 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.4576 -13.4576 -13.4297 -13.4297 -12.1812 -12.1812 -11.4808 -11.4808 -11.2062 -11.2062 -10.8770 -10.8770 -9.3655 -9.3655 -9.1270 -9.1270 -7.8518 -7.8518 -7.5269 -7.5269 -2.4414 -2.4414 -2.2851 -2.2851 -2.0841 -2.0841 -1.9282 -1.9282 -1.6924 -1.6924 -1.6219 -1.6219 -1.2400 -1.2400 -1.0082 -1.0082 -0.8884 -0.8884 -0.8615 -0.8615 -0.1658 -0.1658 -0.0491 -0.0491 0.2083 0.2083 0.4156 0.4156 0.7757 0.7757 0.9544 0.9544 1.1521 1.1521 1.3458 1.3458 1.4170 1.4170 1.8108 1.8108 2.2389 2.2389 2.3933 2.3933 2.8172 2.8172 3.1022 3.1022 3.2672 3.2672 3.4357 3.4357 3.6484 3.6484 3.9223 3.9223 4.1224 4.1224 4.2846 4.2846 4.3933 4.3933 4.5056 4.5056 4.5440 4.5440 4.6784 4.6784 5.1704 5.1704 5.2205 5.2205 5.4785 5.4785 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 0.9998 0.9998 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 =-0.5000 0.1079-0.1816 ( 11760 PWs) bands (ev): -61.2544 -61.2544 -61.2543 -61.2543 -35.7689 -35.7689 -35.7673 -35.7673 -35.0565 -35.0565 -35.0548 -35.0548 -34.6190 -34.6190 -34.6188 -34.6188 -13.4607 -13.4607 -13.4274 -13.4274 -12.1819 -12.1819 -11.4791 -11.4791 -11.2059 -11.2059 -10.8704 -10.8704 -9.3935 -9.3935 -9.1102 -9.1102 -7.8438 -7.8438 -7.5282 -7.5282 -2.4569 -2.4569 -2.2960 -2.2960 -2.0826 -2.0826 -1.8644 -1.8644 -1.8022 -1.8022 -1.6124 -1.6124 -1.2512 -1.2512 -1.0132 -1.0132 -0.9426 -0.9426 -0.8642 -0.8642 -0.1533 -0.1533 0.1190 0.1190 0.2567 0.2567 0.4649 0.4649 0.6481 0.6481 0.9973 0.9973 1.1490 1.1490 1.4345 1.4345 1.4766 1.4766 1.9149 1.9149 2.0119 2.0119 2.3082 2.3082 2.8353 2.8353 3.1226 3.1226 3.2356 3.2356 3.3683 3.3683 3.6214 3.6214 3.9745 3.9745 4.1599 4.1599 4.2391 4.2391 4.3802 4.3802 4.5738 4.5738 4.6121 4.6121 4.6739 4.6739 5.1653 5.1653 5.2068 5.2068 5.4556 5.4556 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 0.9925 0.9925 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 the Fermi energy is 4.0410 ev ! total energy = -605.91852614 Ry Harris-Foulkes estimate = -605.91852614 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -366.61592326 Ry hartree contribution = 212.02023608 Ry xc contribution = -147.84930465 Ry ewald contribution = -303.47319532 Ry smearing contrib. (-TS) = -0.00033899 Ry convergence has been achieved in 16 iterations Writing output data file VINCl3.save init_run : 4.56s CPU 4.88s WALL ( 1 calls) electrons : 165.28s CPU 173.17s WALL ( 1 calls) Called by init_run: wfcinit : 2.88s CPU 2.95s WALL ( 1 calls) potinit : 0.29s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 129.96s CPU 131.27s WALL ( 16 calls) sum_band : 27.57s CPU 30.78s WALL ( 16 calls) v_of_rho : 0.40s CPU 0.40s WALL ( 17 calls) v_h : 0.04s CPU 0.03s WALL ( 17 calls) v_xc : 0.36s CPU 0.37s WALL ( 17 calls) newd : 7.24s CPU 10.74s WALL ( 17 calls) mix_rho : 0.26s CPU 0.27s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.35s WALL ( 627 calls) cegterg : 124.66s CPU 125.73s WALL ( 304 calls) Called by sum_band: sum_band:bec : 3.72s CPU 3.70s WALL ( 304 calls) addusdens : 5.87s CPU 8.91s WALL ( 16 calls) Called by *egterg: h_psi : 78.51s CPU 79.46s WALL ( 1171 calls) s_psi : 9.66s CPU 9.67s WALL ( 1171 calls) g_psi : 0.14s CPU 0.10s WALL ( 848 calls) cdiaghg : 26.75s CPU 26.76s WALL ( 1152 calls) cegterg:over : 4.66s CPU 4.69s WALL ( 848 calls) cegterg:upda : 2.98s CPU 3.06s WALL ( 848 calls) cegterg:last : 1.28s CPU 1.29s WALL ( 304 calls) cdiaghg:chol : 1.16s CPU 1.14s WALL ( 1152 calls) cdiaghg:inve : 0.72s CPU 0.81s WALL ( 1152 calls) cdiaghg:para : 1.95s CPU 1.83s WALL ( 2304 calls) Called by h_psi: h_psi:vloc : 63.40s CPU 64.40s WALL ( 1171 calls) h_psi:vnl : 14.90s CPU 14.84s WALL ( 1171 calls) add_vuspsi : 7.89s CPU 7.78s WALL ( 1171 calls) General routines calbec : 9.82s CPU 9.87s WALL ( 1475 calls) fft : 1.57s CPU 1.61s WALL ( 511 calls) ffts : 0.04s CPU 0.05s WALL ( 132 calls) fftw : 69.72s CPU 71.26s WALL ( 397760 calls) interpolate : 0.30s CPU 0.31s WALL ( 132 calls) Parallel routines fft_scatter : 48.94s CPU 49.99s WALL ( 398403 calls) PWSCF : 2m58.28s CPU 3m10.13s WALL This run was terminated on: 6:55:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=