Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 8:29 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 27 8 2643 1297 204 Max 44 28 9 2656 1316 209 Sum 1581 981 293 95455 46947 7467 bravais-lattice index = 14 lattice parameter (alat) = 7.8669 a.u. unit-cell volume = 982.7583 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 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)= 7.866873 celldm(2)= 1.000000 celldm(3)= 2.018554 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.018554 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.495404 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 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 Ba 10.00 137.32700 Ba( 1.00) Zr 4.00 91.22400 Zr( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1651347), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1651347), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1651347), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1651347), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1651347), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1651347), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1651347), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1651347), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1651347), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1651347), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1651347), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1651347), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1651347), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1651347), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1651347), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1651347), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1651347), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1651347), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1651347), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1651347), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1651347), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 95455 G-vectors FFT dimensions: ( 45, 45, 96) Smooth grid: 46947 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 350, 58) NL pseudopotentials 0.42 Mb ( 175, 158) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2656) G-vector shells 0.01 Mb ( 1281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 350, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.28 Mb ( 158, 2, 58) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.96156, renormalised to 48.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 8.3 secs total energy = -225.57059851 Ry Harris-Foulkes estimate = -228.38405025 Ry estimated scf accuracy < 3.65249275 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-03, avg # of iterations = 4.6 total cpu time spent up to now is 14.5 secs total energy = -224.09761745 Ry Harris-Foulkes estimate = -230.71939740 Ry estimated scf accuracy < 20.35887144 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-03, avg # of iterations = 4.3 total cpu time spent up to now is 20.2 secs total energy = -226.57611247 Ry Harris-Foulkes estimate = -228.42948870 Ry estimated scf accuracy < 8.63098590 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-03, avg # of iterations = 2.3 total cpu time spent up to now is 23.9 secs total energy = -227.55187510 Ry Harris-Foulkes estimate = -227.57635937 Ry estimated scf accuracy < 0.16362774 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 7.6 total cpu time spent up to now is 31.4 secs total energy = -227.58347635 Ry Harris-Foulkes estimate = -227.59599748 Ry estimated scf accuracy < 0.05452345 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.2 total cpu time spent up to now is 35.0 secs total energy = -227.58407585 Ry Harris-Foulkes estimate = -227.59065273 Ry estimated scf accuracy < 0.03864228 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-05, avg # of iterations = 1.6 total cpu time spent up to now is 38.2 secs total energy = -227.58250797 Ry Harris-Foulkes estimate = -227.58614057 Ry estimated scf accuracy < 0.01867062 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-05, avg # of iterations = 3.9 total cpu time spent up to now is 42.5 secs total energy = -227.58453189 Ry Harris-Foulkes estimate = -227.58517553 Ry estimated scf accuracy < 0.00408143 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.50E-06, avg # of iterations = 7.2 total cpu time spent up to now is 47.6 secs total energy = -227.58440202 Ry Harris-Foulkes estimate = -227.58476975 Ry estimated scf accuracy < 0.00224675 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-06, avg # of iterations = 1.7 total cpu time spent up to now is 50.8 secs total energy = -227.58402254 Ry Harris-Foulkes estimate = -227.58448119 Ry estimated scf accuracy < 0.00102467 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 5.0 total cpu time spent up to now is 56.1 secs total energy = -227.58427327 Ry Harris-Foulkes estimate = -227.58434719 Ry estimated scf accuracy < 0.00020046 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 2.6 total cpu time spent up to now is 60.1 secs total energy = -227.58431273 Ry Harris-Foulkes estimate = -227.58431287 Ry estimated scf accuracy < 0.00000266 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-09, avg # of iterations = 4.4 total cpu time spent up to now is 66.2 secs total energy = -227.58431404 Ry Harris-Foulkes estimate = -227.58431537 Ry estimated scf accuracy < 0.00000416 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-09, avg # of iterations = 2.6 total cpu time spent up to now is 70.0 secs total energy = -227.58431447 Ry Harris-Foulkes estimate = -227.58431450 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 4.2 total cpu time spent up to now is 75.6 secs total energy = -227.58431453 Ry Harris-Foulkes estimate = -227.58431453 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-11, avg # of iterations = 3.0 total cpu time spent up to now is 79.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5851 PWs) bands (ev): -17.8962 -17.8962 -17.7593 -17.7593 -5.2326 -5.2326 -4.5447 -4.5447 -4.3919 -4.3919 -4.2750 -4.2750 -3.0957 -3.0957 -3.0347 -3.0347 -2.4642 -2.4642 -2.2370 -2.2370 -2.1313 -2.1313 -1.8972 -1.8972 4.9802 4.9802 5.2448 5.2448 5.3427 5.3427 6.0436 6.0436 7.2304 7.2304 7.2882 7.2882 7.6810 7.6810 7.8527 7.8527 8.4996 8.4996 8.6322 8.6322 8.7101 8.7101 8.7870 8.7870 9.6666 9.6666 10.3743 10.3743 11.8516 11.8516 12.3175 12.3175 12.3514 12.3514 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 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 0.1651 ( 5880 PWs) bands (ev): -17.8951 -17.8951 -17.7604 -17.7604 -5.2280 -5.2280 -4.6712 -4.6712 -4.2804 -4.2804 -4.2750 -4.2750 -3.1415 -3.1415 -3.0143 -3.0143 -2.4675 -2.4675 -2.2556 -2.2556 -2.1277 -2.1277 -1.7816 -1.7816 4.8150 4.8150 5.2486 5.2486 5.3460 5.3460 6.0361 6.0361 7.2886 7.2886 7.3528 7.3528 7.4006 7.4006 7.9433 7.9433 8.3444 8.3444 8.4507 8.4507 8.7468 8.7468 8.8477 8.8477 9.6707 9.6707 10.5839 10.5839 11.9127 11.9128 12.2769 12.2769 12.3452 12.3452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 5846 PWs) bands (ev): -17.8773 -17.8773 -17.7584 -17.7584 -5.1114 -5.1114 -4.6207 -4.6207 -4.5073 -4.5073 -4.2260 -4.2260 -3.2326 -3.2326 -3.1781 -3.1781 -2.4288 -2.4288 -2.2801 -2.2801 -1.8131 -1.8131 -1.7105 -1.7105 4.8477 4.8477 5.2799 5.2799 5.5648 5.5648 5.7772 5.7772 6.8107 6.8107 7.4431 7.4431 7.6666 7.6666 7.8091 7.8091 8.1088 8.1088 8.2021 8.2021 8.2662 8.2662 8.3112 8.3112 10.5729 10.5729 10.9582 10.9582 12.1178 12.1178 12.1815 12.1815 12.2347 12.2347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1651 ( 5857 PWs) bands (ev): -17.8764 -17.8764 -17.7593 -17.7593 -5.1313 -5.1313 -4.7160 -4.7160 -4.4012 -4.4012 -4.2175 -4.2175 -3.2503 -3.2503 -3.1830 -3.1830 -2.4522 -2.4522 -2.2851 -2.2851 -1.7775 -1.7775 -1.6358 -1.6358 4.7972 4.7972 5.2806 5.2806 5.4580 5.4580 5.7879 5.7879 6.8548 6.8548 7.3238 7.3238 7.5721 7.5721 7.8271 7.8271 8.0195 8.0195 8.1168 8.1168 8.2622 8.2622 8.3258 8.3258 10.5881 10.5881 11.0323 11.0323 11.8341 11.8341 12.3750 12.3750 12.4604 12.4604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 5854 PWs) bands (ev): -17.8325 -17.8325 -17.7633 -17.7633 -4.9470 -4.9470 -4.8041 -4.8041 -4.5885 -4.5885 -4.1818 -4.1818 -3.3737 -3.3737 -3.3132 -3.3132 -2.3909 -2.3909 -2.2471 -2.2471 -1.4705 -1.4705 -1.3823 -1.3823 5.0466 5.0466 5.3234 5.3234 5.5109 5.5109 5.7588 5.7588 6.0761 6.0761 6.9933 6.9933 7.4355 7.4355 7.5729 7.5729 7.6455 7.6455 7.6878 7.6878 7.7676 7.7676 7.8519 7.8519 11.4687 11.4687 11.7180 11.7180 11.7604 11.7604 12.2718 12.2718 12.4816 12.4816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1651 ( 5867 PWs) bands (ev): -17.8319 -17.8319 -17.7638 -17.7638 -5.0256 -5.0256 -4.8432 -4.8432 -4.4726 -4.4726 -4.1593 -4.1593 -3.4000 -3.4000 -3.3192 -3.3192 -2.4148 -2.4148 -2.2432 -2.2432 -1.4251 -1.4251 -1.3408 -1.3408 5.0718 5.0718 5.3355 5.3355 5.5188 5.5188 5.6180 5.6180 6.1078 6.1078 7.0590 7.0590 7.3048 7.3048 7.3470 7.3470 7.5918 7.5918 7.6386 7.6386 7.7202 7.7202 7.8010 7.8010 11.2242 11.2242 11.7782 11.7782 12.5396 12.5396 12.5967 12.5967 12.7868 12.7868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5858 PWs) bands (ev): -17.7879 -17.7879 -17.7879 -17.7879 -4.9531 -4.9531 -4.9531 -4.9531 -4.3211 -4.3211 -4.3211 -4.3211 -3.3797 -3.3797 -3.3797 -3.3797 -2.3038 -2.3038 -2.3038 -2.3038 -1.2850 -1.2850 -1.2850 -1.2850 5.5363 5.5363 5.5363 5.5363 5.5810 5.5810 5.5810 5.5810 5.8951 5.8951 5.8951 5.8951 7.2991 7.2991 7.2991 7.2991 7.5192 7.5192 7.5192 7.5192 7.6960 7.6960 7.6960 7.6960 11.7663 11.7663 11.7663 11.7663 12.1196 12.1196 12.1196 12.1196 12.3112 12.3112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1651 ( 5860 PWs) bands (ev): -17.7878 -17.7878 -17.7878 -17.7878 -4.9979 -4.9979 -4.9979 -4.9979 -4.2604 -4.2604 -4.2604 -4.2604 -3.4000 -3.4000 -3.4000 -3.4000 -2.3115 -2.3115 -2.3115 -2.3115 -1.2455 -1.2455 -1.2455 -1.2455 5.4912 5.4912 5.4912 5.4912 5.5854 5.5854 5.5854 5.5854 5.9789 5.9789 5.9789 5.9789 7.1578 7.1578 7.1578 7.1578 7.4640 7.4640 7.4640 7.4640 7.5230 7.5230 7.5230 7.5230 11.9783 11.9783 11.9783 11.9783 12.4404 12.4404 12.4404 12.4404 12.7793 12.7793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 5863 PWs) bands (ev): -17.8599 -17.8599 -17.7565 -17.7565 -5.0043 -5.0043 -4.6507 -4.6507 -4.5554 -4.5554 -4.1731 -4.1731 -3.3034 -3.3034 -3.2413 -3.2413 -2.5205 -2.5205 -2.2860 -2.2860 -1.6887 -1.6887 -1.5989 -1.5989 4.6543 4.6543 5.4864 5.4864 5.6643 5.6643 5.6980 5.6980 6.2520 6.2520 7.4784 7.4784 7.6418 7.6418 7.7290 7.7290 7.8711 7.8711 7.9735 7.9735 8.3767 8.3767 8.4401 8.4401 10.9188 10.9188 11.3078 11.3078 11.9398 11.9398 12.2066 12.2066 12.4406 12.4406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1651 ( 5867 PWs) bands (ev): -17.8590 -17.8590 -17.7573 -17.7573 -5.0416 -5.0416 -4.7348 -4.7348 -4.4378 -4.4378 -4.1686 -4.1686 -3.3016 -3.3016 -3.2609 -3.2609 -2.5524 -2.5524 -2.2744 -2.2744 -1.6527 -1.6527 -1.5388 -1.5388 4.6661 4.6661 5.4601 5.4601 5.5277 5.5277 5.6897 5.6897 6.2531 6.2531 7.3988 7.3988 7.5245 7.5245 7.6275 7.6275 7.9166 7.9166 8.0208 8.0208 8.2405 8.2405 8.4791 8.4791 10.9465 10.9465 11.1452 11.1452 12.0838 12.0838 12.2975 12.2976 12.7118 12.9235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 5863 PWs) bands (ev): -17.8187 -17.8187 -17.7587 -17.7587 -4.8883 -4.8883 -4.7807 -4.7807 -4.4830 -4.4830 -4.1071 -4.1071 -3.3999 -3.3999 -3.3193 -3.3193 -2.5150 -2.5150 -2.3151 -2.3151 -1.5415 -1.5415 -1.5007 -1.5007 4.6603 4.6603 5.5061 5.5061 5.6431 5.6431 5.6891 5.6891 5.8908 5.8908 7.0743 7.0743 7.3665 7.3665 7.7095 7.7095 7.7336 7.7336 7.8652 7.8652 8.0702 8.0702 8.1039 8.1039 11.2187 11.2187 11.3030 11.3030 11.8592 11.8592 12.4191 12.4191 12.6109 12.6109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1651 ( 5860 PWs) bands (ev): -17.8183 -17.8183 -17.7591 -17.7591 -4.9478 -4.9478 -4.8158 -4.8158 -4.3938 -4.3938 -4.0932 -4.0932 -3.4193 -3.4193 -3.3236 -3.3236 -2.5433 -2.5433 -2.3031 -2.3031 -1.5054 -1.5054 -1.4454 -1.4454 4.6776 4.6776 5.4795 5.4795 5.6438 5.6438 5.6749 5.6749 5.7555 5.7555 7.0970 7.0970 7.2945 7.2945 7.4870 7.4870 7.7503 7.7503 7.8575 7.8575 7.9482 7.9482 8.0964 8.0964 11.0678 11.0678 11.5926 11.5926 12.3703 12.3703 12.7273 12.7273 12.8494 12.8494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 5870 PWs) bands (ev): -17.7789 -17.7789 -17.7789 -17.7789 -4.8956 -4.8956 -4.8838 -4.8838 -4.2189 -4.2189 -4.2133 -4.2133 -3.4148 -3.4148 -3.3500 -3.3500 -2.4467 -2.4467 -2.3526 -2.3526 -1.5100 -1.5100 -1.4800 -1.4800 5.0151 5.0151 5.0350 5.0350 5.6534 5.6534 5.6618 5.6618 6.3654 6.3654 6.3857 6.3857 7.5070 7.5070 7.5179 7.5179 7.6864 7.6864 7.7004 7.7004 7.8330 7.8330 7.8366 7.8366 11.2386 11.2386 11.2394 11.2394 11.8726 11.8726 11.9223 11.9223 12.9799 12.9813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1651 ( 5866 PWs) bands (ev): -17.7789 -17.7789 -17.7788 -17.7788 -4.9290 -4.9290 -4.9202 -4.9202 -4.1841 -4.1841 -4.1628 -4.1628 -3.4455 -3.4455 -3.3519 -3.3519 -2.4676 -2.4676 -2.3472 -2.3472 -1.4682 -1.4682 -1.4273 -1.4273 4.9798 4.9798 5.0027 5.0027 5.6514 5.6514 5.6544 5.6544 6.3804 6.3804 6.3899 6.3899 7.4355 7.4355 7.4373 7.4373 7.5531 7.5531 7.5942 7.5942 7.7234 7.7234 7.7476 7.7476 11.5817 11.5817 11.5931 11.5931 12.1962 12.1962 12.2626 12.2626 13.0001 13.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5878 PWs) bands (ev): -17.7876 -17.7876 -17.7527 -17.7527 -4.8039 -4.8039 -4.7636 -4.7636 -4.2171 -4.2171 -3.9735 -3.9735 -3.4132 -3.4132 -3.2981 -3.2981 -2.6617 -2.6617 -2.4333 -2.4333 -1.8368 -1.8368 -1.7219 -1.7219 4.4181 4.4181 4.9396 4.9396 5.6734 5.6734 5.9749 5.9749 6.1363 6.1363 7.4495 7.4495 7.5449 7.5449 7.5590 7.5590 7.7501 7.7501 7.9563 7.9563 8.2364 8.2364 8.5562 8.5562 10.7247 10.7247 10.7436 10.7436 11.6966 11.6966 11.9350 11.9350 12.6027 12.6027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1651 ( 5885 PWs) bands (ev): -17.7873 -17.7873 -17.7529 -17.7529 -4.8289 -4.8289 -4.7859 -4.7859 -4.1878 -4.1878 -3.9674 -3.9674 -3.4388 -3.4388 -3.2964 -3.2964 -2.6897 -2.6897 -2.4188 -2.4188 -1.7823 -1.7823 -1.6568 -1.6568 4.3884 4.3884 4.8842 4.8842 5.6771 5.6771 5.9707 5.9707 6.0589 6.0589 7.2782 7.2782 7.5188 7.5188 7.5938 7.5938 7.6187 7.6187 7.9034 7.9034 8.0770 8.0770 8.5383 8.5383 10.9343 10.9343 11.2406 11.2406 11.8450 11.8450 12.3288 12.3288 12.8401 12.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 5874 PWs) bands (ev): -17.7609 -17.7609 -17.7608 -17.7608 -4.7843 -4.7843 -4.7682 -4.7682 -3.9907 -3.9907 -3.9831 -3.9831 -3.3824 -3.3824 -3.2544 -3.2544 -2.6956 -2.6956 -2.5012 -2.5012 -1.9786 -1.9786 -1.9051 -1.9051 4.5129 4.5129 4.5252 4.5252 5.8992 5.8992 5.9095 5.9095 6.6993 6.6993 6.7338 6.7338 7.6874 7.6874 7.6986 7.6986 7.9880 7.9880 8.0055 8.0055 8.3516 8.3516 8.3629 8.3629 10.5577 10.5577 10.5668 10.5668 11.4251 11.4251 11.4656 11.4656 12.9559 12.9571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1651 ( 5884 PWs) bands (ev): -17.7608 -17.7608 -17.7608 -17.7608 -4.7985 -4.7985 -4.7848 -4.7848 -3.9934 -3.9934 -3.9643 -3.9643 -3.4262 -3.4262 -3.2539 -3.2539 -2.7207 -2.7207 -2.4928 -2.4928 -1.9078 -1.9078 -1.8255 -1.8255 4.4555 4.4555 4.4700 4.4700 5.9033 5.9033 5.9091 5.9091 6.7034 6.7034 6.7186 6.7186 7.5185 7.5185 7.5487 7.5487 7.8227 7.8227 7.8353 7.8353 8.3209 8.3209 8.3420 8.3420 11.0590 11.0590 11.0659 11.0659 11.7690 11.7690 11.8251 11.8251 12.8120 12.8151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5896 PWs) bands (ev): -17.7518 -17.7518 -17.7518 -17.7518 -4.7317 -4.7317 -4.7317 -4.7317 -3.8605 -3.8605 -3.8605 -3.8605 -3.1905 -3.1905 -3.1905 -3.1905 -2.7665 -2.7665 -2.7665 -2.7665 -2.1735 -2.1735 -2.1735 -2.1735 4.3303 4.3303 4.3303 4.3303 6.2884 6.2884 6.2884 6.2884 6.4699 6.4699 6.4699 6.4699 7.7704 7.7704 7.7704 7.7704 8.1522 8.1522 8.1522 8.1522 8.6858 8.6858 8.6858 8.6858 10.4160 10.4160 10.4160 10.4160 10.9324 10.9324 10.9324 10.9324 13.0959 13.0959 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1651 ( 5904 PWs) bands (ev): -17.7517 -17.7517 -17.7517 -17.7517 -4.7392 -4.7392 -4.7392 -4.7392 -3.8607 -3.8607 -3.8607 -3.8607 -3.2551 -3.2551 -3.2551 -3.2551 -2.7542 -2.7542 -2.7542 -2.7542 -2.0723 -2.0723 -2.0723 -2.0723 4.2704 4.2704 4.2704 4.2704 6.2884 6.2884 6.2884 6.2884 6.4898 6.4898 6.4898 6.4898 7.5246 7.5246 7.5246 7.5246 7.9556 7.9556 7.9556 7.9556 8.6541 8.6541 8.6541 8.6541 10.9537 10.9537 10.9537 10.9537 11.4685 11.4685 11.4685 11.4685 12.7407 12.7407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1651 ( 5857 PWs) bands (ev): -17.8764 -17.8764 -17.7593 -17.7593 -5.1313 -5.1313 -4.7160 -4.7160 -4.4012 -4.4012 -4.2175 -4.2175 -3.2503 -3.2503 -3.1830 -3.1830 -2.4522 -2.4522 -2.2851 -2.2851 -1.7775 -1.7775 -1.6358 -1.6358 4.7972 4.7972 5.2806 5.2806 5.4580 5.4580 5.7879 5.7879 6.8548 6.8548 7.3238 7.3238 7.5721 7.5721 7.8271 7.8271 8.0195 8.0195 8.1168 8.1168 8.2622 8.2622 8.3258 8.3258 10.5881 10.5881 11.0323 11.0323 11.8341 11.8341 12.3750 12.3750 12.4604 12.4604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1651 ( 5867 PWs) bands (ev): -17.8319 -17.8319 -17.7638 -17.7638 -5.0256 -5.0256 -4.8432 -4.8432 -4.4726 -4.4726 -4.1593 -4.1593 -3.4000 -3.4000 -3.3192 -3.3192 -2.4148 -2.4148 -2.2432 -2.2432 -1.4251 -1.4251 -1.3408 -1.3408 5.0718 5.0718 5.3355 5.3355 5.5188 5.5188 5.6180 5.6180 6.1078 6.1078 7.0590 7.0590 7.3048 7.3048 7.3470 7.3470 7.5918 7.5918 7.6386 7.6386 7.7202 7.7202 7.8010 7.8010 11.2242 11.2242 11.7782 11.7782 12.5396 12.5396 12.5967 12.5967 12.7868 12.7868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 5863 PWs) bands (ev): -17.8599 -17.8599 -17.7565 -17.7565 -5.0043 -5.0043 -4.6507 -4.6507 -4.5554 -4.5554 -4.1731 -4.1731 -3.3034 -3.3034 -3.2413 -3.2413 -2.5205 -2.5205 -2.2860 -2.2860 -1.6887 -1.6887 -1.5989 -1.5989 4.6543 4.6543 5.4864 5.4864 5.6643 5.6643 5.6980 5.6980 6.2520 6.2520 7.4784 7.4784 7.6418 7.6418 7.7290 7.7290 7.8711 7.8711 7.9735 7.9735 8.3767 8.3767 8.4401 8.4401 10.9188 10.9188 11.3078 11.3078 11.9398 11.9398 12.2066 12.2066 12.4406 12.4406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1651 ( 5867 PWs) bands (ev): -17.8590 -17.8590 -17.7573 -17.7573 -5.0416 -5.0416 -4.7348 -4.7348 -4.4378 -4.4378 -4.1686 -4.1686 -3.3016 -3.3016 -3.2609 -3.2609 -2.5524 -2.5524 -2.2744 -2.2744 -1.6527 -1.6527 -1.5388 -1.5388 4.6661 4.6661 5.4601 5.4601 5.5277 5.5277 5.6897 5.6897 6.2531 6.2531 7.3988 7.3988 7.5245 7.5245 7.6275 7.6275 7.9166 7.9166 8.0208 8.0208 8.2405 8.2405 8.4791 8.4791 10.9465 10.9465 11.1452 11.1452 12.0838 12.0838 12.2975 12.2975 12.7118 12.7118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1651 ( 5867 PWs) bands (ev): -17.8590 -17.8590 -17.7573 -17.7573 -5.0416 -5.0416 -4.7348 -4.7348 -4.4378 -4.4378 -4.1686 -4.1686 -3.3016 -3.3016 -3.2609 -3.2609 -2.5524 -2.5524 -2.2744 -2.2744 -1.6527 -1.6527 -1.5388 -1.5388 4.6661 4.6661 5.4601 5.4601 5.5277 5.5277 5.6897 5.6897 6.2531 6.2531 7.3988 7.3988 7.5245 7.5245 7.6275 7.6275 7.9166 7.9166 8.0208 8.0208 8.2405 8.2405 8.4791 8.4791 10.9465 10.9465 11.1452 11.1452 12.0838 12.0838 12.2975 12.2975 12.7118 12.7118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 5863 PWs) bands (ev): -17.8187 -17.8187 -17.7587 -17.7587 -4.8883 -4.8883 -4.7807 -4.7807 -4.4830 -4.4830 -4.1071 -4.1071 -3.3999 -3.3999 -3.3193 -3.3193 -2.5150 -2.5150 -2.3151 -2.3151 -1.5415 -1.5415 -1.5007 -1.5007 4.6603 4.6603 5.5061 5.5061 5.6431 5.6431 5.6891 5.6891 5.8908 5.8908 7.0743 7.0743 7.3665 7.3665 7.7095 7.7095 7.7336 7.7336 7.8652 7.8652 8.0702 8.0702 8.1039 8.1039 11.2187 11.2187 11.3030 11.3030 11.8592 11.8592 12.4191 12.4191 12.6109 12.6109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1651 ( 5860 PWs) bands (ev): -17.8183 -17.8183 -17.7591 -17.7591 -4.9478 -4.9478 -4.8158 -4.8158 -4.3938 -4.3938 -4.0932 -4.0932 -3.4193 -3.4193 -3.3236 -3.3236 -2.5433 -2.5433 -2.3031 -2.3031 -1.5054 -1.5054 -1.4454 -1.4454 4.6776 4.6776 5.4795 5.4795 5.6438 5.6438 5.6749 5.6749 5.7555 5.7555 7.0970 7.0970 7.2945 7.2945 7.4870 7.4870 7.7503 7.7503 7.8575 7.8575 7.9482 7.9482 8.0964 8.0964 11.0678 11.0678 11.5926 11.5926 12.3703 12.3703 12.7273 12.7273 12.8494 12.8494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1651 ( 5860 PWs) bands (ev): -17.8183 -17.8183 -17.7591 -17.7591 -4.9478 -4.9478 -4.8158 -4.8158 -4.3938 -4.3938 -4.0932 -4.0932 -3.4193 -3.4193 -3.3236 -3.3236 -2.5433 -2.5433 -2.3031 -2.3031 -1.5054 -1.5054 -1.4454 -1.4454 4.6776 4.6776 5.4795 5.4795 5.6438 5.6438 5.6749 5.6749 5.7555 5.7555 7.0970 7.0970 7.2945 7.2945 7.4870 7.4870 7.7503 7.7503 7.8575 7.8575 7.9482 7.9482 8.0964 8.0964 11.0678 11.0678 11.5926 11.5926 12.3703 12.3703 12.7273 12.7273 12.8494 12.8494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1651 ( 5860 PWs) bands (ev): -17.8183 -17.8183 -17.7591 -17.7591 -4.9478 -4.9478 -4.8158 -4.8158 -4.3938 -4.3938 -4.0932 -4.0932 -3.4193 -3.4193 -3.3236 -3.3236 -2.5433 -2.5433 -2.3031 -2.3031 -1.5054 -1.5054 -1.4454 -1.4454 4.6776 4.6776 5.4795 5.4795 5.6438 5.6438 5.6749 5.6749 5.7555 5.7555 7.0970 7.0970 7.2945 7.2945 7.4870 7.4870 7.7503 7.7503 7.8575 7.8575 7.9482 7.9482 8.0964 8.0964 11.0678 11.0678 11.5926 11.5926 12.3703 12.3703 12.7273 12.7273 12.8494 12.8494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1651 ( 5866 PWs) bands (ev): -17.7789 -17.7789 -17.7788 -17.7788 -4.9290 -4.9290 -4.9202 -4.9202 -4.1841 -4.1841 -4.1628 -4.1628 -3.4455 -3.4455 -3.3519 -3.3519 -2.4676 -2.4676 -2.3472 -2.3472 -1.4682 -1.4682 -1.4273 -1.4273 4.9798 4.9798 5.0027 5.0027 5.6514 5.6514 5.6544 5.6544 6.3804 6.3804 6.3899 6.3899 7.4355 7.4355 7.4373 7.4373 7.5531 7.5531 7.5942 7.5942 7.7234 7.7234 7.7476 7.7476 11.5817 11.5817 11.5931 11.5931 12.1962 12.1962 12.2626 12.2626 13.0004 13.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 5878 PWs) bands (ev): -17.7876 -17.7876 -17.7527 -17.7527 -4.8039 -4.8039 -4.7636 -4.7636 -4.2171 -4.2171 -3.9735 -3.9735 -3.4132 -3.4132 -3.2981 -3.2981 -2.6617 -2.6617 -2.4333 -2.4333 -1.8368 -1.8368 -1.7219 -1.7219 4.4181 4.4181 4.9396 4.9396 5.6734 5.6734 5.9749 5.9749 6.1363 6.1363 7.4495 7.4495 7.5449 7.5449 7.5590 7.5590 7.7501 7.7501 7.9563 7.9563 8.2364 8.2364 8.5562 8.5562 10.7247 10.7247 10.7436 10.7436 11.6966 11.6966 11.9350 11.9350 12.6027 12.6027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1651 ( 5885 PWs) bands (ev): -17.7873 -17.7873 -17.7529 -17.7529 -4.8289 -4.8289 -4.7859 -4.7859 -4.1878 -4.1878 -3.9674 -3.9674 -3.4388 -3.4388 -3.2964 -3.2964 -2.6897 -2.6897 -2.4188 -2.4188 -1.7823 -1.7823 -1.6568 -1.6568 4.3884 4.3884 4.8842 4.8842 5.6771 5.6771 5.9707 5.9707 6.0589 6.0589 7.2782 7.2782 7.5188 7.5188 7.5938 7.5938 7.6187 7.6187 7.9034 7.9034 8.0770 8.0770 8.5383 8.5383 10.9343 10.9343 11.2406 11.2406 11.8450 11.8450 12.3288 12.3288 12.8401 12.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1651 ( 5885 PWs) bands (ev): -17.7873 -17.7873 -17.7529 -17.7529 -4.8289 -4.8289 -4.7859 -4.7859 -4.1878 -4.1878 -3.9674 -3.9674 -3.4388 -3.4388 -3.2964 -3.2964 -2.6897 -2.6897 -2.4188 -2.4188 -1.7823 -1.7823 -1.6568 -1.6568 4.3884 4.3884 4.8842 4.8842 5.6771 5.6771 5.9707 5.9707 6.0589 6.0589 7.2782 7.2782 7.5188 7.5188 7.5938 7.5938 7.6187 7.6187 7.9034 7.9034 8.0770 8.0770 8.5383 8.5383 10.9343 10.9343 11.2406 11.2406 11.8450 11.8450 12.3288 12.3288 12.8401 12.8401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1651 ( 5884 PWs) bands (ev): -17.7608 -17.7608 -17.7608 -17.7608 -4.7985 -4.7985 -4.7848 -4.7848 -3.9934 -3.9934 -3.9643 -3.9643 -3.4262 -3.4262 -3.2539 -3.2539 -2.7207 -2.7207 -2.4928 -2.4928 -1.9078 -1.9078 -1.8255 -1.8255 4.4555 4.4555 4.4700 4.4700 5.9033 5.9033 5.9091 5.9091 6.7034 6.7034 6.7186 6.7186 7.5185 7.5185 7.5487 7.5487 7.8227 7.8227 7.8353 7.8353 8.3209 8.3209 8.3420 8.3420 11.0590 11.0590 11.0659 11.0659 11.7690 11.7690 11.8251 11.8251 12.8128 12.8139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2423 ev ! total energy = -227.58431453 Ry Harris-Foulkes estimate = -227.58431453 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5.36195610 Ry hartree contribution = 31.46229137 Ry xc contribution = -76.79647940 Ry ewald contribution = -176.88817040 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file BaZrN2.save init_run : 1.80s CPU 1.93s WALL ( 1 calls) electrons : 74.60s CPU 75.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.56s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 64.75s CPU 65.88s WALL ( 16 calls) sum_band : 8.74s CPU 8.88s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.07s CPU 0.07s WALL ( 17 calls) newd : 0.98s CPU 1.01s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 1122 calls) cegterg : 61.62s CPU 62.58s WALL ( 544 calls) Called by sum_band: sum_band:bec : 1.45s CPU 1.46s WALL ( 544 calls) addusdens : 0.67s CPU 0.68s WALL ( 16 calls) Called by *egterg: h_psi : 33.80s CPU 34.66s WALL ( 2680 calls) s_psi : 2.37s CPU 2.44s WALL ( 2680 calls) g_psi : 0.10s CPU 0.12s WALL ( 2102 calls) cdiaghg : 18.77s CPU 18.75s WALL ( 2646 calls) cegterg:over : 2.63s CPU 2.64s WALL ( 2102 calls) cegterg:upda : 2.46s CPU 2.44s WALL ( 2102 calls) cegterg:last : 0.68s CPU 0.71s WALL ( 544 calls) cdiaghg:chol : 1.16s CPU 1.09s WALL ( 2646 calls) cdiaghg:inve : 0.71s CPU 0.71s WALL ( 2646 calls) cdiaghg:para : 1.08s CPU 1.16s WALL ( 5292 calls) Called by h_psi: h_psi:vloc : 27.63s CPU 28.48s WALL ( 2680 calls) h_psi:vnl : 6.01s CPU 6.02s WALL ( 2680 calls) add_vuspsi : 2.93s CPU 2.97s WALL ( 2680 calls) General routines calbec : 4.07s CPU 4.04s WALL ( 3224 calls) fft : 0.16s CPU 0.16s WALL ( 511 calls) ffts : 0.03s CPU 0.02s WALL ( 132 calls) fftw : 30.23s CPU 31.23s WALL ( 416696 calls) interpolate : 0.06s CPU 0.06s WALL ( 132 calls) Parallel routines fft_scatter : 13.59s CPU 13.73s WALL ( 417339 calls) PWSCF : 1m19.94s CPU 1m22.83s WALL This run was terminated on: 14: 9:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=