Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:53: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 48 13 2622 2604 365 Max 49 49 14 2626 2618 370 Sum 3497 3473 941 188913 188063 26491 bravais-lattice index = 14 lattice parameter (alat) = 10.9793 a.u. unit-cell volume = 1945.9752 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.979308 celldm(2)= 1.154905 celldm(3)= 1.308090 celldm(4)= 0.005236 celldm(5)= -0.128796 celldm(6)= -0.190809 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.220366 1.133686 0.000000 ) a(3) = ( -0.168476 -0.025771 1.296939 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.194380 0.133765 ) b(2) = ( 0.000000 0.882078 0.017528 ) b(3) = ( 0.000000 0.000000 0.771047 ) 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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. # 3 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) Ti 12.00 47.86700 Ti( 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 0.2570155), wk = 0.0555556 k( 3) = ( 0.0000000 0.2940260 0.0058425), wk = 0.0555556 k( 4) = ( 0.0000000 0.2940260 0.2628580), wk = 0.0555556 k( 5) = ( 0.0000000 0.2940260 -0.2511730), wk = 0.0555556 k( 6) = ( 0.2500000 0.0485951 0.0334414), wk = 0.0555556 k( 7) = ( 0.2500000 0.0485951 0.2904569), wk = 0.0555556 k( 8) = ( 0.2500000 0.0485951 -0.2235741), wk = 0.0555556 k( 9) = ( 0.2500000 0.3426211 0.0392839), wk = 0.0555556 k( 10) = ( 0.2500000 0.3426211 0.2962994), wk = 0.0555556 k( 11) = ( 0.2500000 0.3426211 -0.2177316), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2454310 0.0275988), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2454310 0.2846143), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2454310 -0.2294167), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0971902 -0.0668827), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0971902 0.1901328), wk = 0.0555556 k( 17) = ( -0.5000000 0.1968359 -0.0610402), wk = 0.0555556 k( 18) = ( -0.5000000 0.1968359 0.1959753), wk = 0.0555556 k( 19) = ( -0.5000000 0.1968359 -0.3180557), 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: 188913 G-vectors FFT dimensions: ( 64, 75, 81) Smooth grid: 188063 G-vectors FFT dimensions: ( 64, 75, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 668, 116) NL pseudopotentials 1.81 Mb ( 334, 356) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 2624) G-vector shells 0.02 Mb ( 2434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.73 Mb ( 668, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.26 Mb ( 356, 2, 116) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.77604, renormalised to 96.00000 Starting wfc are 96 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 6.7 secs per-process dynamical memory: 68.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 33.2 secs total energy = -561.07737820 Ry Harris-Foulkes estimate = -562.26268746 Ry estimated scf accuracy < 1.60688535 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 4.2 total cpu time spent up to now is 56.5 secs total energy = -557.38713754 Ry Harris-Foulkes estimate = -564.07941182 Ry estimated scf accuracy < 35.97251543 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 4.2 total cpu time spent up to now is 75.0 secs total energy = -561.63722868 Ry Harris-Foulkes estimate = -562.21622557 Ry estimated scf accuracy < 2.24984473 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.7 total cpu time spent up to now is 88.9 secs total energy = -561.84467067 Ry Harris-Foulkes estimate = -561.96453156 Ry estimated scf accuracy < 0.53841814 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 2.4 total cpu time spent up to now is 102.2 secs total energy = -561.86449116 Ry Harris-Foulkes estimate = -561.90097701 Ry estimated scf accuracy < 0.27356709 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 2.7 total cpu time spent up to now is 115.0 secs total energy = -561.85652870 Ry Harris-Foulkes estimate = -561.87510375 Ry estimated scf accuracy < 0.12747831 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 6.8 total cpu time spent up to now is 130.7 secs total energy = -561.85393346 Ry Harris-Foulkes estimate = -561.86215766 Ry estimated scf accuracy < 0.03959199 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-05, avg # of iterations = 4.6 total cpu time spent up to now is 145.1 secs total energy = -561.85647274 Ry Harris-Foulkes estimate = -561.85726782 Ry estimated scf accuracy < 0.00369003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 5.1 total cpu time spent up to now is 162.1 secs total energy = -561.85688602 Ry Harris-Foulkes estimate = -561.85697315 Ry estimated scf accuracy < 0.00024735 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 177.4 secs total energy = -561.85694103 Ry Harris-Foulkes estimate = -561.85695414 Ry estimated scf accuracy < 0.00006139 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 190.1 secs total energy = -561.85693965 Ry Harris-Foulkes estimate = -561.85694707 Ry estimated scf accuracy < 0.00002413 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-08, avg # of iterations = 1.8 total cpu time spent up to now is 202.4 secs total energy = -561.85694355 Ry Harris-Foulkes estimate = -561.85694391 Ry estimated scf accuracy < 0.00000100 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 217.7 secs total energy = -561.85694378 Ry Harris-Foulkes estimate = -561.85694386 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 233.1 secs total energy = -561.85694381 Ry Harris-Foulkes estimate = -561.85694382 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-11, avg # of iterations = 2.0 total cpu time spent up to now is 246.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23511 PWs) bands (ev): -55.1198 -55.1198 -55.1161 -55.1161 -31.7916 -31.7916 -31.7737 -31.7737 -31.1555 -31.1555 -31.1213 -31.1213 -31.1148 -31.1148 -31.1139 -31.1139 -20.8897 -20.8897 -20.8803 -20.8803 -16.4571 -16.4571 -16.3819 -16.3819 -12.2644 -12.2644 -11.7671 -11.7671 -11.6694 -11.6694 -11.6628 -11.6628 -11.4952 -11.4952 -11.4892 -11.4892 -6.5220 -6.5220 -5.0722 -5.0722 -5.0175 -5.0175 -4.7778 -4.7778 -4.7283 -4.7283 -4.4556 -4.4556 -2.9450 -2.9450 -2.4147 -2.4147 -1.5643 -1.5643 -1.4643 -1.4643 -1.2126 -1.2126 -0.9897 -0.9897 -0.8921 -0.8921 -0.7803 -0.7803 -0.7418 -0.7418 -0.5806 -0.5806 -0.5127 -0.5127 -0.2543 -0.2543 0.0047 0.0047 0.2205 0.2205 0.3433 0.3433 0.3565 0.3565 0.6245 0.6245 0.8215 0.8215 0.9690 0.9690 1.0055 1.0055 1.0969 1.0969 1.1060 1.1060 1.3926 1.3926 1.4000 1.4000 3.9772 3.9772 4.1247 4.1247 4.2319 4.2319 4.3204 4.3204 4.3217 4.3217 4.4084 4.4084 5.5052 5.5052 5.5848 5.5848 6.0373 6.0373 6.0782 6.0782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2570 ( 23486 PWs) bands (ev): -55.1198 -55.1198 -55.1161 -55.1161 -31.7916 -31.7916 -31.7737 -31.7737 -31.1555 -31.1555 -31.1214 -31.1214 -31.1148 -31.1148 -31.1139 -31.1139 -20.8888 -20.8888 -20.8810 -20.8810 -16.4562 -16.4562 -16.3831 -16.3831 -12.2424 -12.2424 -11.8167 -11.8167 -11.7542 -11.7542 -11.5437 -11.5437 -11.5061 -11.5061 -11.4848 -11.4848 -6.5203 -6.5203 -5.0658 -5.0658 -5.0161 -5.0161 -4.7691 -4.7691 -4.7253 -4.7253 -4.4882 -4.4882 -2.7993 -2.7993 -2.5316 -2.5316 -1.6453 -1.6453 -1.4963 -1.4963 -1.2205 -1.2205 -0.9976 -0.9976 -0.8185 -0.8185 -0.7543 -0.7543 -0.6870 -0.6870 -0.6275 -0.6275 -0.4400 -0.4400 -0.1741 -0.1741 0.0413 0.0413 0.1917 0.1917 0.2393 0.2393 0.3512 0.3512 0.6172 0.6172 0.7007 0.7007 0.8688 0.8688 0.9821 0.9821 1.1043 1.1043 1.2157 1.2157 1.3989 1.3989 1.4433 1.4433 4.0175 4.0175 4.0991 4.0991 4.2051 4.2051 4.3096 4.3096 4.3235 4.3235 4.4394 4.4394 5.5183 5.5183 5.5695 5.5695 6.0395 6.0395 6.1065 6.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2940 0.0058 ( 23535 PWs) bands (ev): -55.1198 -55.1198 -55.1161 -55.1161 -31.7916 -31.7916 -31.7737 -31.7737 -31.1555 -31.1555 -31.1214 -31.1214 -31.1148 -31.1148 -31.1139 -31.1139 -20.8886 -20.8886 -20.8811 -20.8811 -16.4571 -16.4571 -16.3831 -16.3831 -12.2093 -12.2093 -11.8392 -11.8392 -11.6684 -11.6684 -11.6167 -11.6167 -11.5222 -11.5222 -11.4998 -11.4998 -6.5229 -6.5229 -5.0745 -5.0745 -5.0233 -5.0233 -4.7777 -4.7777 -4.7119 -4.7119 -4.4868 -4.4868 -2.7913 -2.7913 -2.5297 -2.5297 -1.5405 -1.5405 -1.3647 -1.3647 -1.2596 -1.2596 -0.9933 -0.9933 -0.8766 -0.8766 -0.8425 -0.8425 -0.6243 -0.6243 -0.4951 -0.4951 -0.4161 -0.4161 -0.2929 -0.2929 -0.1031 -0.1031 0.1268 0.1268 0.2701 0.2701 0.3692 0.3692 0.5990 0.5990 0.7556 0.7556 0.8602 0.8602 1.0115 1.0115 1.0954 1.0954 1.1295 1.1295 1.3725 1.3725 1.4815 1.4815 3.9886 3.9886 4.1245 4.1245 4.2166 4.2166 4.3541 4.3541 4.3900 4.3900 4.4598 4.4598 5.4077 5.4077 5.5839 5.5839 5.9689 5.9689 6.0724 6.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2940 0.2629 ( 23516 PWs) bands (ev): -55.1198 -55.1198 -55.1161 -55.1161 -31.7916 -31.7916 -31.7737 -31.7737 -31.1555 -31.1555 -31.1214 -31.1214 -31.1148 -31.1148 -31.1139 -31.1139 -20.8883 -20.8883 -20.8812 -20.8812 -16.4573 -16.4573 -16.3831 -16.3831 -12.1868 -12.1868 -11.8522 -11.8522 -11.7587 -11.7587 -11.5591 -11.5591 -11.5172 -11.5172 -11.4818 -11.4818 -6.5245 -6.5245 -5.0719 -5.0719 -5.0199 -5.0199 -4.7646 -4.7646 -4.7095 -4.7095 -4.4892 -4.4892 -2.7977 -2.7977 -2.5262 -2.5262 -1.5964 -1.5964 -1.3851 -1.3851 -1.2585 -1.2585 -0.9774 -0.9774 -0.8158 -0.8158 -0.7796 -0.7796 -0.6304 -0.6304 -0.5444 -0.5444 -0.3383 -0.3383 -0.2700 -0.2700 -0.0390 -0.0390 -0.0034 -0.0034 0.1850 0.1850 0.4087 0.4087 0.5373 0.5373 0.6746 0.6746 0.8158 0.8158 0.9693 0.9693 1.0808 1.0808 1.2239 1.2239 1.4108 1.4108 1.5545 1.5545 4.0345 4.0345 4.1315 4.1315 4.1765 4.1765 4.3545 4.3545 4.4198 4.4198 4.4605 4.4605 5.4159 5.4159 5.5813 5.5813 5.9324 5.9324 6.0906 6.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2940-0.2512 ( 23562 PWs) bands (ev): -55.1198 -55.1198 -55.1161 -55.1161 -31.7916 -31.7916 -31.7737 -31.7737 -31.1555 -31.1555 -31.1214 -31.1214 -31.1148 -31.1148 -31.1139 -31.1139 -20.8890 -20.8890 -20.8805 -20.8805 -16.4584 -16.4584 -16.3819 -16.3819 -12.1901 -12.1901 -11.8484 -11.8484 -11.7497 -11.7497 -11.5805 -11.5805 -11.5030 -11.5030 -11.4843 -11.4843 -6.5277 -6.5277 -5.0748 -5.0748 -5.0177 -5.0177 -4.7652 -4.7652 -4.7113 -4.7113 -4.4588 -4.4588 -2.9319 -2.9319 -2.4166 -2.4166 -1.5895 -1.5895 -1.3589 -1.3589 -1.2686 -1.2686 -0.9605 -0.9605 -0.7887 -0.7887 -0.7526 -0.7526 -0.6407 -0.6407 -0.5556 -0.5556 -0.4181 -0.4181 -0.2790 -0.2790 -0.0956 -0.0956 0.0455 0.0455 0.2077 0.2077 0.3289 0.3289 0.5334 0.5334 0.6761 0.6761 0.8222 0.8222 0.9987 0.9987 1.1089 1.1089 1.2565 1.2565 1.4191 1.4191 1.5430 1.5430 4.0292 4.0292 4.1292 4.1292 4.1839 4.1839 4.3598 4.3598 4.4163 4.4163 4.4756 4.4756 5.3784 5.3784 5.6070 5.6070 5.9514 5.9514 6.0838 6.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0486 0.0334 ( 23515 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8887 -20.8887 -20.8806 -20.8806 -16.4551 -16.4551 -16.3826 -16.3826 -12.2359 -12.2359 -11.7708 -11.7708 -11.7221 -11.7221 -11.6238 -11.6238 -11.5362 -11.5362 -11.4695 -11.4695 -6.5477 -6.5477 -5.0424 -5.0424 -5.0105 -5.0105 -4.7796 -4.7796 -4.7289 -4.7289 -4.4635 -4.4635 -2.8801 -2.8801 -2.4900 -2.4900 -1.5925 -1.5925 -1.4270 -1.4270 -1.1739 -1.1739 -0.9432 -0.9432 -0.9079 -0.9079 -0.8666 -0.8666 -0.7090 -0.7090 -0.5818 -0.5818 -0.4107 -0.4107 -0.2408 -0.2408 0.0214 0.0214 0.2332 0.2332 0.2844 0.2844 0.4253 0.4253 0.5745 0.5745 0.7230 0.7230 0.7927 0.7927 1.0082 1.0082 1.1721 1.1721 1.2015 1.2015 1.2866 1.2866 1.4794 1.4794 4.0273 4.0273 4.1413 4.1413 4.2453 4.2453 4.2928 4.2928 4.3184 4.3184 4.3500 4.3500 5.5036 5.5036 5.6452 5.6452 5.9556 5.9556 6.0657 6.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0486 0.2905 ( 23507 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8880 -20.8880 -20.8811 -20.8811 -16.4547 -16.4547 -16.3833 -16.3833 -12.2165 -12.2165 -11.8178 -11.8178 -11.7539 -11.7539 -11.5582 -11.5582 -11.5448 -11.5448 -11.4677 -11.4677 -6.5480 -6.5480 -5.0335 -5.0335 -5.0029 -5.0029 -4.7767 -4.7767 -4.7239 -4.7239 -4.4830 -4.4830 -2.7315 -2.7315 -2.6180 -2.6180 -1.6425 -1.6425 -1.4599 -1.4599 -1.1948 -1.1948 -0.9609 -0.9609 -0.8382 -0.8382 -0.8059 -0.8059 -0.6795 -0.6795 -0.5264 -0.5264 -0.4587 -0.4587 -0.2708 -0.2708 -0.0539 -0.0539 0.2113 0.2113 0.2611 0.2611 0.4113 0.4113 0.5649 0.5649 0.6312 0.6312 0.8875 0.8875 1.0083 1.0083 1.1575 1.1575 1.2536 1.2536 1.3498 1.3498 1.4801 1.4801 4.0499 4.0499 4.0992 4.0992 4.2329 4.2329 4.2662 4.2662 4.3484 4.3484 4.3824 4.3824 5.4700 5.4700 5.6638 5.6638 5.9575 5.9575 6.0793 6.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0486-0.2236 ( 23494 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8888 -20.8888 -20.8803 -20.8803 -16.4559 -16.4559 -16.3820 -16.3820 -12.2349 -12.2349 -11.7596 -11.7596 -11.7486 -11.7486 -11.6007 -11.6007 -11.5398 -11.5398 -11.4757 -11.4757 -6.5522 -6.5522 -5.0282 -5.0282 -5.0150 -5.0150 -4.7850 -4.7850 -4.7152 -4.7152 -4.4516 -4.4516 -2.9243 -2.9243 -2.4393 -2.4393 -1.5664 -1.5664 -1.4150 -1.4150 -1.1678 -1.1678 -0.9819 -0.9819 -0.8677 -0.8677 -0.7883 -0.7883 -0.7116 -0.7116 -0.5823 -0.5823 -0.4137 -0.4137 -0.2517 -0.2517 -0.1317 -0.1317 0.0507 0.0507 0.1608 0.1608 0.3116 0.3116 0.5987 0.5987 0.7773 0.7773 0.8738 0.8738 1.1117 1.1117 1.2023 1.2023 1.2732 1.2732 1.3405 1.3405 1.5158 1.5158 4.0460 4.0460 4.1378 4.1378 4.1748 4.1748 4.2779 4.2779 4.3573 4.3573 4.4104 4.4104 5.4624 5.4624 5.6889 5.6889 5.9574 5.9574 6.0972 6.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3426 0.0393 ( 23518 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8879 -20.8879 -20.8811 -20.8811 -16.4553 -16.4553 -16.3833 -16.3833 -12.1802 -12.1802 -11.8249 -11.8249 -11.7171 -11.7171 -11.6045 -11.6045 -11.5506 -11.5506 -11.4894 -11.4894 -6.5503 -6.5503 -5.0383 -5.0383 -5.0203 -5.0203 -4.7781 -4.7781 -4.7159 -4.7159 -4.4821 -4.4821 -2.7396 -2.7396 -2.5974 -2.5974 -1.5012 -1.5012 -1.4365 -1.4365 -1.2423 -1.2423 -0.9216 -0.9216 -0.9137 -0.9137 -0.8018 -0.8018 -0.6131 -0.6131 -0.5529 -0.5529 -0.4255 -0.4255 -0.2087 -0.2087 -0.0269 -0.0269 0.1375 0.1375 0.3502 0.3502 0.4057 0.4057 0.4551 0.4551 0.6949 0.6949 0.7417 0.7417 0.9678 0.9678 1.0920 1.0920 1.2160 1.2160 1.3426 1.3426 1.4916 1.4916 4.0268 4.0268 4.1558 4.1558 4.2442 4.2442 4.3080 4.3080 4.3462 4.3462 4.4377 4.4377 5.4444 5.4444 5.6549 5.6549 5.8469 5.8469 6.0604 6.0604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3426 0.2963 ( 23512 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8884 -20.8884 -20.8805 -20.8805 -16.4568 -16.4568 -16.3820 -16.3820 -12.1635 -12.1635 -11.8257 -11.8257 -11.7699 -11.7699 -11.5919 -11.5919 -11.5499 -11.5499 -11.4668 -11.4668 -6.5569 -6.5569 -5.0282 -5.0282 -5.0141 -5.0141 -4.7714 -4.7714 -4.7118 -4.7118 -4.4523 -4.4523 -2.9246 -2.9246 -2.4378 -2.4378 -1.5468 -1.5468 -1.4181 -1.4181 -1.2576 -1.2576 -0.9071 -0.9071 -0.8233 -0.8233 -0.7058 -0.7058 -0.6455 -0.6455 -0.4968 -0.4968 -0.3969 -0.3969 -0.2957 -0.2957 -0.2135 -0.2135 -0.0366 -0.0366 0.3217 0.3217 0.3743 0.3743 0.4644 0.4644 0.5677 0.5677 0.9227 0.9227 1.0097 1.0097 1.1618 1.1618 1.2808 1.2808 1.3707 1.3707 1.5150 1.5150 4.0371 4.0371 4.1693 4.1693 4.2461 4.2461 4.2904 4.2904 4.3533 4.3533 4.4624 4.4624 5.4156 5.4156 5.6575 5.6575 5.8278 5.8278 6.0686 6.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3426-0.2177 ( 23504 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8882 -20.8882 -20.8808 -20.8808 -16.4562 -16.4562 -16.3826 -16.3826 -12.1801 -12.1801 -11.8257 -11.8257 -11.7076 -11.7076 -11.6210 -11.6210 -11.5503 -11.5503 -11.4835 -11.4835 -6.5535 -6.5535 -5.0281 -5.0281 -5.0226 -5.0226 -4.7769 -4.7769 -4.7046 -4.7046 -4.4675 -4.4675 -2.8623 -2.8623 -2.4875 -2.4875 -1.4977 -1.4977 -1.4183 -1.4183 -1.2161 -1.2161 -0.9217 -0.9217 -0.7854 -0.7854 -0.7352 -0.7352 -0.6747 -0.6747 -0.5371 -0.5371 -0.3986 -0.3986 -0.3648 -0.3648 -0.1315 -0.1315 0.0473 0.0473 0.1750 0.1750 0.3204 0.3204 0.4703 0.4703 0.6100 0.6100 0.8577 0.8577 1.0119 1.0119 1.2223 1.2223 1.2887 1.2887 1.3812 1.3812 1.5341 1.5341 4.0401 4.0401 4.1306 4.1306 4.2392 4.2392 4.3191 4.3191 4.3805 4.3805 4.4798 4.4798 5.3946 5.3946 5.6806 5.6806 5.8785 5.8785 6.0632 6.0632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2454 0.0276 ( 23513 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8889 -20.8889 -20.8803 -20.8803 -16.4559 -16.4559 -16.3820 -16.3820 -12.1938 -12.1938 -11.7954 -11.7954 -11.6979 -11.6979 -11.6251 -11.6251 -11.5665 -11.5665 -11.4888 -11.4888 -6.5519 -6.5519 -5.0543 -5.0543 -5.0130 -5.0130 -4.7790 -4.7790 -4.7238 -4.7238 -4.4521 -4.4521 -2.9191 -2.9191 -2.4318 -2.4318 -1.4826 -1.4826 -1.3531 -1.3531 -1.2541 -1.2541 -0.9853 -0.9853 -0.9551 -0.9551 -0.7905 -0.7905 -0.6516 -0.6516 -0.5791 -0.5791 -0.3123 -0.3123 -0.2742 -0.2742 0.0597 0.0597 0.1488 0.1488 0.2657 0.2657 0.4159 0.4159 0.5154 0.5154 0.6528 0.6528 0.7960 0.7960 0.9870 0.9870 1.1133 1.1133 1.1780 1.1780 1.2597 1.2597 1.5065 1.5065 4.0039 4.0039 4.2035 4.2035 4.2169 4.2169 4.2797 4.2797 4.3458 4.3458 4.4529 4.4529 5.4770 5.4770 5.5885 5.5885 5.8528 5.8528 6.0908 6.0908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2454 0.2846 ( 23524 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8884 -20.8884 -20.8807 -20.8807 -16.4556 -16.4556 -16.3826 -16.3826 -12.1738 -12.1738 -11.8088 -11.8088 -11.7660 -11.7660 -11.5912 -11.5912 -11.5491 -11.5491 -11.4797 -11.4797 -6.5511 -6.5511 -5.0423 -5.0423 -5.0079 -5.0079 -4.7697 -4.7697 -4.7245 -4.7245 -4.4679 -4.4679 -2.8634 -2.8634 -2.4844 -2.4844 -1.5313 -1.5313 -1.3726 -1.3726 -1.2934 -1.2934 -0.9258 -0.9258 -0.8257 -0.8257 -0.7555 -0.7555 -0.6992 -0.6992 -0.5273 -0.5273 -0.3745 -0.3745 -0.2304 -0.2304 -0.1549 -0.1549 0.0791 0.0791 0.3188 0.3188 0.3852 0.3852 0.5459 0.5459 0.6323 0.6323 0.7757 0.7757 1.0113 1.0113 1.1628 1.1628 1.1990 1.1990 1.3053 1.3053 1.5223 1.5223 4.0180 4.0180 4.1486 4.1486 4.2535 4.2535 4.2767 4.2767 4.3563 4.3563 4.4759 4.4759 5.5152 5.5152 5.5500 5.5500 5.8425 5.8425 6.0658 6.0658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2454-0.2294 ( 23523 PWs) bands (ev): -55.1196 -55.1196 -55.1164 -55.1164 -31.7903 -31.7903 -31.7752 -31.7752 -31.1542 -31.1542 -31.1251 -31.1251 -31.1144 -31.1144 -31.1118 -31.1118 -20.8880 -20.8880 -20.8811 -20.8811 -16.4549 -16.4549 -16.3833 -16.3833 -12.1886 -12.1886 -11.8010 -11.8010 -11.7278 -11.7278 -11.5979 -11.5979 -11.5456 -11.5456 -11.5079 -11.5079 -6.5491 -6.5491 -5.0371 -5.0371 -5.0196 -5.0196 -4.7775 -4.7775 -4.7131 -4.7131 -4.4872 -4.4872 -2.7351 -2.7351 -2.5944 -2.5944 -1.4772 -1.4772 -1.3680 -1.3680 -1.2478 -1.2478 -0.9944 -0.9944 -0.9113 -0.9113 -0.6997 -0.6997 -0.6595 -0.6595 -0.5181 -0.5181 -0.3747 -0.3747 -0.2423 -0.2423 -0.1006 -0.1006 0.0623 0.0623 0.1562 0.1562 0.3058 0.3058 0.5887 0.5887 0.6275 0.6275 0.8318 0.8318 1.0112 1.0112 1.1591 1.1591 1.2658 1.2658 1.2948 1.2948 1.5290 1.5290 4.0284 4.0284 4.1291 4.1291 4.2343 4.2343 4.2850 4.2850 4.4025 4.4025 4.4674 4.4674 5.4801 5.4801 5.5898 5.5898 5.8582 5.8582 6.0931 6.0931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0972-0.0669 ( 23486 PWs) bands (ev): -55.1193 -55.1193 -55.1166 -55.1166 -31.7887 -31.7887 -31.7769 -31.7769 -31.1527 -31.1527 -31.1283 -31.1283 -31.1135 -31.1135 -31.1110 -31.1110 -20.8877 -20.8877 -20.8810 -20.8810 -16.4531 -16.4531 -16.3833 -16.3833 -12.2001 -12.2001 -11.8268 -11.8268 -11.6978 -11.6978 -11.6056 -11.6056 -11.5682 -11.5682 -11.4698 -11.4698 -6.5717 -6.5717 -5.0156 -5.0156 -5.0102 -5.0102 -4.7704 -4.7704 -4.7320 -4.7320 -4.4733 -4.4733 -2.7326 -2.7326 -2.6529 -2.6529 -1.6172 -1.6172 -1.3886 -1.3886 -1.1119 -1.1119 -0.9320 -0.9320 -0.8914 -0.8914 -0.8347 -0.8347 -0.7834 -0.7834 -0.5369 -0.5369 -0.3965 -0.3965 -0.1113 -0.1113 0.0111 0.0111 0.0391 0.0391 0.3802 0.3802 0.4059 0.4059 0.5598 0.5598 0.5957 0.5957 0.7702 0.7702 0.9715 0.9715 1.1937 1.1937 1.2039 1.2039 1.3626 1.3626 1.4703 1.4703 4.1095 4.1095 4.1711 4.1711 4.2060 4.2060 4.2436 4.2436 4.2962 4.2962 4.3292 4.3292 5.5035 5.5035 5.7460 5.7460 5.8914 5.8914 6.0379 6.0379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.0972 0.1901 ( 23458 PWs) bands (ev): -55.1193 -55.1193 -55.1166 -55.1166 -31.7887 -31.7887 -31.7769 -31.7769 -31.1527 -31.1527 -31.1283 -31.1283 -31.1135 -31.1135 -31.1109 -31.1109 -20.8881 -20.8881 -20.8804 -20.8804 -16.4544 -16.4544 -16.3822 -16.3822 -12.2072 -12.2072 -11.7969 -11.7969 -11.6887 -11.6887 -11.6399 -11.6399 -11.5687 -11.5687 -11.4691 -11.4691 -6.5780 -6.5780 -5.0210 -5.0210 -4.9855 -4.9855 -4.7854 -4.7854 -4.7115 -4.7115 -4.4496 -4.4496 -2.9014 -2.9014 -2.4773 -2.4773 -1.6019 -1.6019 -1.3200 -1.3200 -1.1079 -1.1079 -0.9256 -0.9256 -0.9031 -0.9031 -0.8265 -0.8265 -0.7642 -0.7642 -0.5650 -0.5650 -0.4889 -0.4889 -0.2533 -0.2533 -0.0688 -0.0688 0.0553 0.0553 0.1398 0.1398 0.2929 0.2929 0.5818 0.5818 0.6310 0.6310 0.9702 0.9702 1.0977 1.0977 1.1922 1.1922 1.2949 1.2949 1.4287 1.4287 1.5106 1.5106 4.0956 4.0956 4.1487 4.1487 4.1931 4.1931 4.2028 4.2028 4.3545 4.3545 4.3833 4.3833 5.4599 5.4599 5.7836 5.7836 5.8775 5.8775 6.0505 6.0505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968-0.0610 ( 23528 PWs) bands (ev): -55.1193 -55.1193 -55.1166 -55.1166 -31.7887 -31.7887 -31.7769 -31.7769 -31.1527 -31.1527 -31.1283 -31.1283 -31.1135 -31.1135 -31.1110 -31.1110 -20.8882 -20.8882 -20.8804 -20.8804 -16.4542 -16.4542 -16.3822 -16.3822 -12.1608 -12.1608 -11.7849 -11.7849 -11.7400 -11.7400 -11.6175 -11.6175 -11.5849 -11.5849 -11.4905 -11.4905 -6.5774 -6.5774 -5.0355 -5.0355 -5.0070 -5.0070 -4.7612 -4.7612 -4.7325 -4.7325 -4.4497 -4.4497 -2.9020 -2.9020 -2.4691 -2.4691 -1.4271 -1.4271 -1.4007 -1.4007 -1.2232 -1.2232 -0.9640 -0.9640 -0.8770 -0.8770 -0.8052 -0.8052 -0.6544 -0.6544 -0.5791 -0.5791 -0.3447 -0.3447 -0.2084 -0.2084 -0.0585 -0.0585 0.1111 0.1111 0.2542 0.2542 0.3912 0.3912 0.6165 0.6165 0.6867 0.6867 0.8028 0.8028 0.9071 0.9071 1.0880 1.0880 1.1739 1.1739 1.3053 1.3053 1.4715 1.4715 4.1007 4.1007 4.1321 4.1321 4.2625 4.2625 4.2762 4.2762 4.3448 4.3448 4.3725 4.3725 5.5166 5.5166 5.6407 5.6407 5.7468 5.7468 6.0690 6.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968 0.1960 ( 23517 PWs) bands (ev): -55.1193 -55.1193 -55.1166 -55.1166 -31.7887 -31.7887 -31.7769 -31.7769 -31.1527 -31.1527 -31.1283 -31.1283 -31.1135 -31.1135 -31.1109 -31.1109 -20.8881 -20.8881 -20.8804 -20.8804 -16.4544 -16.4544 -16.3822 -16.3822 -12.1652 -12.1652 -11.7765 -11.7765 -11.7029 -11.7029 -11.6528 -11.6528 -11.5963 -11.5963 -11.4869 -11.4869 -6.5794 -6.5794 -5.0170 -5.0170 -5.0043 -5.0043 -4.7708 -4.7708 -4.7160 -4.7160 -4.4515 -4.4515 -2.9038 -2.9038 -2.4652 -2.4652 -1.4242 -1.4242 -1.3856 -1.3856 -1.1929 -1.1929 -0.9334 -0.9334 -0.7913 -0.7913 -0.7632 -0.7632 -0.7019 -0.7019 -0.5754 -0.5754 -0.4503 -0.4503 -0.2495 -0.2495 -0.1408 -0.1408 0.0189 0.0189 0.0981 0.0981 0.2198 0.2198 0.6771 0.6771 0.7163 0.7163 0.8222 0.8222 1.0256 1.0256 1.1415 1.1415 1.3169 1.3169 1.3834 1.3834 1.4626 1.4626 4.0861 4.0861 4.1239 4.1239 4.1969 4.1969 4.3229 4.3229 4.3845 4.3845 4.4160 4.4160 5.4514 5.4514 5.6883 5.6883 5.7453 5.7453 6.0697 6.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1968-0.3181 ( 23530 PWs) bands (ev): -55.1193 -55.1193 -55.1166 -55.1166 -31.7887 -31.7887 -31.7769 -31.7769 -31.1527 -31.1527 -31.1283 -31.1283 -31.1135 -31.1135 -31.1109 -31.1109 -20.8875 -20.8875 -20.8810 -20.8810 -16.4533 -16.4533 -16.3833 -16.3833 -12.1627 -12.1627 -11.7867 -11.7867 -11.7141 -11.7141 -11.6359 -11.6359 -11.5900 -11.5900 -11.4913 -11.4913 -6.5748 -6.5748 -5.0289 -5.0289 -4.9934 -4.9934 -4.7710 -4.7710 -4.7161 -4.7161 -4.4771 -4.4771 -2.7252 -2.7252 -2.6296 -2.6296 -1.4520 -1.4520 -1.3673 -1.3673 -1.2044 -1.2044 -0.8998 -0.8998 -0.8443 -0.8443 -0.7533 -0.7533 -0.7160 -0.7160 -0.6001 -0.6001 -0.3905 -0.3905 -0.3157 -0.3157 -0.0407 -0.0407 0.0657 0.0657 0.0903 0.0903 0.2857 0.2857 0.6391 0.6391 0.7021 0.7021 0.8427 0.8427 0.9822 0.9822 1.0842 1.0842 1.3077 1.3077 1.3858 1.3858 1.4662 1.4662 4.0796 4.0796 4.1061 4.1061 4.2096 4.2096 4.3145 4.3145 4.3861 4.3861 4.4345 4.4345 5.4512 5.4512 5.7065 5.7065 5.7640 5.7640 6.0429 6.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.3036 ev ! total energy = -561.85694382 Ry Harris-Foulkes estimate = -561.85694382 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.97515181 Ry hartree contribution = 210.00264311 Ry xc contribution = -127.44644734 Ry ewald contribution = -278.43798778 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file TixNClx3.save init_run : 4.78s CPU 4.98s WALL ( 1 calls) electrons : 238.14s CPU 240.23s WALL ( 1 calls) Called by init_run: wfcinit : 4.35s CPU 4.45s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 206.08s CPU 207.85s WALL ( 15 calls) sum_band : 29.92s CPU 30.19s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.14s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.13s WALL ( 16 calls) newd : 1.85s CPU 1.87s WALL ( 16 calls) mix_rho : 0.14s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.66s WALL ( 589 calls) cegterg : 197.19s CPU 198.78s WALL ( 285 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.30s WALL ( 285 calls) addusdens : 0.80s CPU 0.79s WALL ( 15 calls) Called by *egterg: h_psi : 139.24s CPU 140.72s WALL ( 1323 calls) s_psi : 8.37s CPU 8.39s WALL ( 1323 calls) g_psi : 0.28s CPU 0.23s WALL ( 1019 calls) cdiaghg : 28.74s CPU 28.85s WALL ( 1304 calls) cegterg:over : 8.61s CPU 8.65s WALL ( 1019 calls) cegterg:upda : 6.74s CPU 6.81s WALL ( 1019 calls) cegterg:last : 3.16s CPU 3.12s WALL ( 304 calls) cdiaghg:chol : 1.27s CPU 1.34s WALL ( 1304 calls) cdiaghg:inve : 1.01s CPU 0.94s WALL ( 1304 calls) cdiaghg:para : 1.68s CPU 1.92s WALL ( 2608 calls) Called by h_psi: h_psi:vloc : 118.87s CPU 120.34s WALL ( 1323 calls) h_psi:vnl : 20.04s CPU 19.99s WALL ( 1323 calls) add_vuspsi : 10.14s CPU 10.15s WALL ( 1323 calls) General routines calbec : 13.47s CPU 13.42s WALL ( 1608 calls) fft : 0.34s CPU 0.35s WALL ( 480 calls) ffts : 0.10s CPU 0.09s WALL ( 124 calls) fftw : 135.28s CPU 136.95s WALL ( 414300 calls) interpolate : 0.19s CPU 0.18s WALL ( 124 calls) Parallel routines fft_scatter : 63.52s CPU 64.43s WALL ( 414904 calls) PWSCF : 4m12.36s CPU 4m17.29s WALL This run was terminated on: 7:57:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=