Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 63 63 17 3034 3034 445 Max 64 64 18 3038 3038 452 Sum 2291 2291 633 109303 109303 16153 bravais-lattice index = 14 lattice parameter (alat) = 7.2849 a.u. unit-cell volume = 1131.0489 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.284894 celldm(2)= 1.694682 celldm(3)= 1.726329 celldm(4)= 0.001047 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 1.694682 0.000000 ) a(3) = ( 0.000000 0.001808 1.726328 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.590081 -0.000618 ) b(3) = ( 0.000000 0.000000 0.579264 ) PseudoPot. # 1 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. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 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 = 2 180 deg rotation - cart. axis [1,0,0] 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 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1448160), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2896320), wk = 0.0089286 k( 4) = ( 0.0000000 0.1475203 -0.0001545), wk = 0.0178571 k( 5) = ( 0.0000000 0.1475203 0.1446615), wk = 0.0178571 k( 6) = ( 0.0000000 0.1475203 -0.2897865), wk = 0.0178571 k( 7) = ( 0.0000000 0.1475203 -0.1449705), wk = 0.0178571 k( 8) = ( 0.0000000 -0.2950406 0.0003090), wk = 0.0089286 k( 9) = ( 0.0000000 -0.2950406 0.1451250), wk = 0.0178571 k( 10) = ( 0.0000000 -0.2950406 -0.2893230), wk = 0.0089286 k( 11) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 12) = ( 0.1428571 -0.0000000 0.1448160), wk = 0.0357143 k( 13) = ( 0.1428571 -0.0000000 -0.2896320), wk = 0.0178571 k( 14) = ( 0.1428571 0.1475203 -0.0001545), wk = 0.0357143 k( 15) = ( 0.1428571 0.1475203 0.1446615), wk = 0.0357143 k( 16) = ( 0.1428571 0.1475203 -0.2897865), wk = 0.0357143 k( 17) = ( 0.1428571 0.1475203 -0.1449705), wk = 0.0357143 k( 18) = ( 0.1428571 -0.2950406 0.0003090), wk = 0.0178571 k( 19) = ( 0.1428571 -0.2950406 0.1451250), wk = 0.0357143 k( 20) = ( 0.1428571 -0.2950406 -0.2893230), wk = 0.0178571 k( 21) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 22) = ( 0.2857143 -0.0000000 0.1448160), wk = 0.0357143 k( 23) = ( 0.2857143 -0.0000000 -0.2896320), wk = 0.0178571 k( 24) = ( 0.2857143 0.1475203 -0.0001545), wk = 0.0357143 k( 25) = ( 0.2857143 0.1475203 0.1446615), wk = 0.0357143 k( 26) = ( 0.2857143 0.1475203 -0.2897865), wk = 0.0357143 k( 27) = ( 0.2857143 0.1475203 -0.1449705), wk = 0.0357143 k( 28) = ( 0.2857143 -0.2950406 0.0003090), wk = 0.0178571 k( 29) = ( 0.2857143 -0.2950406 0.1451250), wk = 0.0357143 k( 30) = ( 0.2857143 -0.2950406 -0.2893230), wk = 0.0178571 k( 31) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 32) = ( 0.4285714 -0.0000000 0.1448160), wk = 0.0357143 k( 33) = ( 0.4285714 -0.0000000 -0.2896320), wk = 0.0178571 k( 34) = ( 0.4285714 0.1475203 -0.0001545), wk = 0.0357143 k( 35) = ( 0.4285714 0.1475203 0.1446615), wk = 0.0357143 k( 36) = ( 0.4285714 0.1475203 -0.2897865), wk = 0.0357143 k( 37) = ( 0.4285714 0.1475203 -0.1449705), wk = 0.0357143 k( 38) = ( 0.4285714 -0.2950406 0.0003090), wk = 0.0178571 k( 39) = ( 0.4285714 -0.2950406 0.1451250), wk = 0.0357143 k( 40) = ( 0.4285714 -0.2950406 -0.2893230), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0178571 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 11) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 12) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0357143 k( 13) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0178571 k( 14) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0357143 k( 15) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0357143 k( 16) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 17) = ( 0.1428571 0.2500000 -0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.0000000), wk = 0.0178571 k( 19) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 20) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 21) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 22) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0357143 k( 23) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0178571 k( 24) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0357143 k( 25) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0357143 k( 26) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 27) = ( 0.2857143 0.2500000 -0.2500000), wk = 0.0357143 k( 28) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0178571 k( 32) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 33) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 34) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0357143 k( 35) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 37) = ( 0.4285714 0.2500000 -0.2500000), wk = 0.0357143 k( 38) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0178571 k( 39) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 40) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 Dense grid: 109303 G-vectors FFT dimensions: ( 45, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 764, 48) NL pseudopotentials 1.08 Mb ( 382, 186) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 3035) G-vector shells 0.02 Mb ( 2939) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 764, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.27 Mb ( 186, 2, 48) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 39.88503, renormalised to 40.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 17.8 secs total energy = -239.17231269 Ry Harris-Foulkes estimate = -239.61721147 Ry estimated scf accuracy < 0.56324078 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 7.4 total cpu time spent up to now is 32.6 secs total energy = -237.90219600 Ry Harris-Foulkes estimate = -242.44169873 Ry estimated scf accuracy < 33.69894981 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 5.3 total cpu time spent up to now is 43.7 secs total energy = -239.58354698 Ry Harris-Foulkes estimate = -239.72059591 Ry estimated scf accuracy < 0.39521728 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-04, avg # of iterations = 3.9 total cpu time spent up to now is 52.1 secs total energy = -239.65020408 Ry Harris-Foulkes estimate = -239.65681733 Ry estimated scf accuracy < 0.02171352 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-05, avg # of iterations = 6.2 total cpu time spent up to now is 63.6 secs total energy = -239.65820494 Ry Harris-Foulkes estimate = -239.66080574 Ry estimated scf accuracy < 0.00698801 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 2.4 total cpu time spent up to now is 71.0 secs total energy = -239.65889658 Ry Harris-Foulkes estimate = -239.65920249 Ry estimated scf accuracy < 0.00104805 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 5.0 total cpu time spent up to now is 81.6 secs total energy = -239.65920758 Ry Harris-Foulkes estimate = -239.65929045 Ry estimated scf accuracy < 0.00023102 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-07, avg # of iterations = 2.9 total cpu time spent up to now is 89.5 secs total energy = -239.65924437 Ry Harris-Foulkes estimate = -239.65924997 Ry estimated scf accuracy < 0.00003022 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-08, avg # of iterations = 4.2 total cpu time spent up to now is 98.5 secs total energy = -239.65925019 Ry Harris-Foulkes estimate = -239.65925148 Ry estimated scf accuracy < 0.00000476 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.7 total cpu time spent up to now is 106.0 secs total energy = -239.65925025 Ry Harris-Foulkes estimate = -239.65925073 Ry estimated scf accuracy < 0.00000123 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 4.3 total cpu time spent up to now is 115.7 secs total energy = -239.65925068 Ry Harris-Foulkes estimate = -239.65925077 Ry estimated scf accuracy < 0.00000035 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 122.7 secs total energy = -239.65925070 Ry Harris-Foulkes estimate = -239.65925071 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.5 total cpu time spent up to now is 132.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13685 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -5.0724 -5.0724 -3.5238 -3.5238 -3.3644 -3.3644 -3.3530 -3.3530 2.1382 2.1382 2.3105 2.3105 3.6829 3.6829 4.5744 4.5744 4.7948 4.7948 4.8691 4.8691 5.1700 5.1700 5.3423 5.3423 6.1138 6.1138 7.2290 7.2290 7.4383 7.4383 7.7212 7.7212 7.7733 7.7733 7.9851 7.9851 8.2789 8.2789 8.4819 8.4819 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 0.1911 0.1911 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 0.1448 ( 13692 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.9046 -4.9046 -3.8236 -3.8236 -3.4685 -3.4685 -3.2416 -3.2416 2.3634 2.3634 2.8409 2.8409 3.7180 3.7180 3.9812 3.9812 4.6736 4.6736 4.9778 4.9778 5.3534 5.3534 5.6494 5.6494 6.1960 6.1960 6.3529 6.3529 7.0827 7.0827 7.4826 7.4826 7.7123 7.7123 7.9114 7.9114 8.3671 8.3671 8.5108 8.5108 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2896 ( 13688 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.5014 -4.5014 -4.3695 -4.3695 -3.3947 -3.3947 -3.2880 -3.2880 2.8419 2.8419 3.0496 3.0496 3.7607 3.7607 4.2019 4.2019 4.6003 4.6003 4.7846 4.7846 4.9937 4.9937 5.4417 5.4417 6.2660 6.2660 6.4442 6.4442 6.8374 6.8374 6.9548 6.9548 7.5603 7.5603 7.8096 7.8096 8.4353 8.4353 8.5395 8.5395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1475-0.0002 ( 13681 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.9416 -4.9416 -3.7695 -3.7695 -3.4610 -3.4610 -3.2406 -3.2406 2.2211 2.2211 2.7348 2.7348 3.2742 3.2742 4.5567 4.5567 4.8487 4.8487 5.1300 5.1300 5.3119 5.3119 5.5644 5.5644 6.2356 6.2356 6.3426 6.3426 7.3673 7.3673 7.6838 7.6838 7.7251 7.7251 7.7786 7.7786 8.3582 8.3582 8.5239 8.5239 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 0.9776 0.9776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1475 0.1447 ( 13661 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.7795 -4.7795 -3.7085 -3.7085 -3.6696 -3.6696 -3.4045 -3.4045 2.7750 2.7750 2.8947 2.8947 3.4675 3.4675 4.5952 4.5952 4.7511 4.7511 4.9406 4.9406 5.2224 5.2224 5.4106 5.4106 6.1122 6.1122 6.2217 6.2217 6.7692 6.7692 7.1791 7.1791 7.4956 7.4956 8.0080 8.0080 8.4562 8.4562 8.7079 8.7079 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1475-0.2898 ( 13698 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.3882 -4.3882 -4.2574 -4.2574 -3.5581 -3.5581 -3.4651 -3.4651 3.0287 3.0287 3.2217 3.2217 3.9804 3.9804 4.2467 4.2467 4.4403 4.4403 4.8585 4.8585 4.9832 4.9832 5.4398 5.4398 6.0977 6.0977 6.3906 6.3906 6.5216 6.5216 7.0387 7.0387 7.4801 7.4801 7.8054 7.8054 8.5381 8.5381 8.6766 8.6766 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 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1475-0.1450 ( 13655 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.7750 -4.7750 -3.8261 -3.8261 -3.6778 -3.6778 -3.2507 -3.2507 2.6327 2.6327 2.8943 2.8943 3.3281 3.3281 4.3587 4.3587 4.6298 4.6298 4.9460 4.9460 5.3363 5.3363 6.1189 6.1189 6.2152 6.2152 6.6015 6.6015 6.7709 6.7709 7.0513 7.0513 7.2977 7.2977 7.9890 7.9890 8.4056 8.4056 8.7703 8.7703 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2950 0.0003 ( 13658 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.7373 -4.7373 -4.0797 -4.0797 -3.4993 -3.4993 -3.1854 -3.1854 2.1824 2.1824 2.9866 2.9866 3.6732 3.6732 4.6180 4.6180 4.8475 4.8475 4.9678 4.9678 5.1637 5.1637 5.3354 5.3354 6.0847 6.0847 6.6713 6.6713 7.1279 7.1279 7.5643 7.5643 7.7087 7.7087 7.7537 7.7537 8.2464 8.2464 8.5807 8.5807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2950 0.1451 ( 13666 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.5746 -4.5746 -3.9968 -3.9968 -3.6469 -3.6469 -3.4279 -3.4279 2.6730 2.6730 3.1686 3.1686 3.8006 3.8006 4.1933 4.1933 4.7656 4.7656 5.0007 5.0007 5.3225 5.3225 5.7610 5.7610 5.9484 5.9484 6.3938 6.3938 6.5252 6.5252 7.0415 7.0415 7.3080 7.3080 7.9975 7.9975 8.4403 8.4403 8.8361 8.8361 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2950-0.2893 ( 13656 PWs) bands (ev): -50.2341 -50.2341 -26.9192 -26.9192 -26.2830 -26.2830 -26.2421 -26.2421 -4.2052 -4.2052 -4.0572 -4.0572 -3.7923 -3.7923 -3.7246 -3.7246 3.1922 3.1922 3.6152 3.6152 3.9341 3.9341 3.9976 3.9976 4.6623 4.6623 4.9873 4.9873 5.0982 5.0982 5.4364 5.4364 5.9682 5.9682 6.1436 6.1436 6.4493 6.4493 6.6491 6.6491 7.5462 7.5462 7.8253 7.8253 8.6129 8.6129 8.8611 8.8611 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 13691 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.9073 -4.9073 -3.4807 -3.4807 -3.3086 -3.3086 -3.2977 -3.2977 2.3310 2.3310 2.5090 2.5090 3.6171 3.6171 4.4734 4.4734 4.6421 4.6421 4.8264 4.8264 5.0082 5.0082 5.2078 5.2078 5.3953 5.3953 6.3991 6.3991 7.0166 7.0166 7.7058 7.7058 7.8460 7.8460 8.0508 8.0508 8.4873 8.4873 8.7318 8.7318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1448 ( 13694 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.7456 -4.7456 -3.7278 -3.7278 -3.4172 -3.4172 -3.2168 -3.2168 2.5578 2.5578 3.0040 3.0040 3.6542 3.6542 4.0355 4.0355 4.4154 4.4154 4.8264 4.8264 5.1372 5.1372 5.3293 5.3293 5.7121 5.7121 5.8935 5.8935 6.6664 6.6664 7.4747 7.4747 7.7924 7.7924 7.9880 7.9880 8.5415 8.5415 8.8202 8.8202 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 0.0159 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2896 ( 13706 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.3530 -4.3530 -4.2436 -4.2436 -3.3431 -3.3431 -3.2726 -3.2726 3.0355 3.0355 3.2011 3.2011 3.8155 3.8155 4.0481 4.0481 4.3691 4.3691 4.4602 4.4602 5.0518 5.0518 5.2098 5.2098 5.6996 5.6996 5.7867 5.7867 6.7129 6.7129 6.8495 6.8495 7.8050 7.8050 7.8596 7.8596 8.6108 8.6108 8.9540 8.9540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1475-0.0002 ( 13676 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.7797 -4.7797 -3.7024 -3.7024 -3.3842 -3.3842 -3.2164 -3.2164 2.4175 2.4175 2.8870 2.8870 3.2985 3.2985 4.4556 4.4556 4.5844 4.5844 4.9492 4.9492 5.1257 5.1257 5.3329 5.3329 5.7023 5.7023 6.1880 6.1880 6.7753 6.7753 7.0493 7.0493 7.8968 7.8968 8.0158 8.0158 8.4378 8.4378 8.9078 8.9078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1475 0.1447 ( 13674 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.6190 -4.6190 -3.6591 -3.6591 -3.5903 -3.5903 -3.3428 -3.3428 2.8939 2.8939 3.0576 3.0576 3.4007 3.4007 4.3247 4.3247 4.6226 4.6226 4.8844 4.8844 5.1591 5.1591 5.2813 5.2813 5.7038 5.7038 5.7738 5.7738 6.4795 6.4795 6.7785 6.7785 7.9173 7.9173 8.0716 8.0716 8.4612 8.4612 8.8084 8.8084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1475-0.2898 ( 13675 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.2428 -4.2428 -4.1395 -4.1395 -3.4876 -3.4876 -3.4359 -3.4359 3.1351 3.1351 3.2318 3.2318 3.9616 3.9616 4.1288 4.1288 4.3784 4.3784 4.4857 4.4857 5.1447 5.1447 5.2865 5.2865 5.6737 5.6737 5.7793 5.7793 6.4691 6.4691 6.6822 6.6822 7.8709 7.8709 7.9622 7.9622 8.5266 8.5266 8.8324 8.8324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1475-0.1450 ( 13674 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.6251 -4.6251 -3.7235 -3.7235 -3.5953 -3.5953 -3.2412 -3.2412 2.8060 2.8060 2.9937 2.9937 3.3123 3.3123 4.3477 4.3477 4.4681 4.4681 4.8854 4.8854 5.1617 5.1617 5.3988 5.3988 5.5575 5.5575 6.2282 6.2282 6.6204 6.6204 6.9947 6.9947 7.7992 7.7992 7.8624 7.8624 8.6562 8.6562 8.9408 8.9408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2950 0.0003 ( 13666 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.5765 -4.5765 -3.9968 -3.9968 -3.4139 -3.4139 -3.1761 -3.1761 2.3971 2.3971 3.0562 3.0562 3.7996 3.7996 4.1651 4.1651 4.5308 4.5308 4.8633 4.8633 5.1548 5.1548 5.5238 5.5238 5.7462 5.7462 6.1158 6.1158 6.4612 6.4612 6.9494 6.9494 7.6955 7.6955 8.0102 8.0102 8.4177 8.4177 8.9354 8.9355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2950 0.1451 ( 13651 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.4212 -4.4212 -3.9183 -3.9183 -3.5417 -3.5417 -3.4025 -3.4025 2.8102 2.8102 3.1588 3.1588 3.7689 3.7689 4.0093 4.0093 4.6588 4.6588 5.0696 5.0696 5.2269 5.2269 5.4172 5.4172 5.6425 5.6425 5.9982 5.9982 6.1299 6.1299 6.6758 6.6758 7.8734 7.8734 7.9146 7.9146 8.5942 8.5942 8.8440 8.8440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2950-0.2893 ( 13658 PWs) bands (ev): -50.2339 -50.2339 -26.9203 -26.9203 -26.2849 -26.2849 -26.2425 -26.2425 -4.0606 -4.0606 -3.9450 -3.9450 -3.7187 -3.7187 -3.6719 -3.6719 3.2043 3.2043 3.4227 3.4227 3.8109 3.8109 3.9161 3.9161 4.7029 4.7029 4.8920 4.8920 5.2761 5.2761 5.3883 5.3883 5.6269 5.6269 5.6861 5.6861 6.1586 6.1586 6.3401 6.3401 7.9864 7.9864 8.0325 8.0325 8.5690 8.5690 8.7406 8.7406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 13649 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -4.4515 -4.4515 -3.3962 -3.3962 -3.2064 -3.2064 -3.1823 -3.1823 2.8492 2.8492 3.0430 3.0430 3.3804 3.3804 3.7315 3.7315 4.0535 4.0535 4.7539 4.7539 4.8288 4.8288 4.9541 4.9541 5.1962 5.1962 5.2703 5.2703 5.9732 5.9732 7.0261 7.0261 7.8012 7.8012 8.2667 8.2667 8.6750 8.6750 8.9252 8.9252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1448 ( 13672 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -4.3119 -4.3119 -3.5157 -3.5157 -3.2948 -3.2948 -3.1839 -3.1839 2.9650 2.9650 3.1175 3.1175 3.4809 3.4809 3.7836 3.7836 4.1533 4.1533 4.4001 4.4001 4.5608 4.5608 4.8935 4.8935 5.2957 5.2957 5.6436 5.6436 6.2442 6.2442 6.6805 6.6805 7.6259 7.6259 8.1960 8.1960 8.5722 8.5722 8.8911 8.8911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2896 ( 13678 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -3.9639 -3.9639 -3.9167 -3.9167 -3.2535 -3.2535 -3.2389 -3.2389 3.1229 3.1229 3.2650 3.2650 3.5965 3.5965 3.7039 3.7039 3.9203 3.9203 4.0138 4.0138 4.9291 4.9291 5.1820 5.1820 5.5023 5.5023 5.6716 5.6716 6.1023 6.1023 6.1887 6.1887 7.8373 7.8373 7.8589 7.8589 8.5333 8.5333 9.0845 9.0845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1475-0.0002 ( 13643 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -4.3375 -4.3375 -3.5421 -3.5421 -3.2347 -3.2347 -3.1767 -3.1767 2.9370 2.9370 3.1887 3.1887 3.2854 3.2854 3.6179 3.6179 4.1523 4.1523 4.6617 4.6617 4.7548 4.7548 5.1437 5.1437 5.3131 5.3131 5.3827 5.3827 5.9465 5.9465 6.7076 6.7076 7.9154 7.9154 8.2434 8.2434 8.4816 8.4816 8.9442 8.9442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1475 0.1447 ( 13663 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -4.1823 -4.1823 -3.5572 -3.5572 -3.4098 -3.4098 -3.2110 -3.2110 2.9024 2.9024 3.1512 3.1512 3.3310 3.3310 3.9232 3.9232 4.1878 4.1878 4.6139 4.6139 4.8307 4.8307 4.9762 4.9762 5.3054 5.3054 5.7493 5.7493 5.9683 5.9683 6.3570 6.3570 7.6768 7.6768 8.0934 8.0934 8.5158 8.5158 8.9050 8.9050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1475-0.2898 ( 13681 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -3.8945 -3.8945 -3.8153 -3.8153 -3.3971 -3.3971 -3.3017 -3.3017 2.9193 2.9193 3.1112 3.1112 3.4129 3.4129 3.6117 3.6117 4.3469 4.3469 4.5260 4.5260 4.9026 4.9026 5.1714 5.1714 5.4889 5.4889 5.7794 5.7794 5.9106 5.9106 6.5298 6.5298 7.6495 7.6495 7.9757 7.9757 8.4222 8.4222 9.0302 9.0302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1475-0.1450 ( 13670 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -4.2261 -4.2261 -3.4970 -3.4970 -3.3811 -3.3811 -3.2369 -3.2369 2.9377 2.9377 3.0575 3.0575 3.2533 3.2533 3.9907 3.9907 4.1666 4.1666 4.3425 4.3425 4.7644 4.7644 5.0258 5.0258 5.2157 5.2157 5.6384 5.6384 6.4062 6.4062 6.9967 6.9967 7.4197 7.4197 8.2334 8.2334 8.5024 8.5024 8.9106 8.9106 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 0.4811 0.4811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2950 0.0003 ( 13654 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -4.1423 -4.1423 -3.7836 -3.7836 -3.2442 -3.2442 -3.1727 -3.1727 2.9431 2.9431 3.1789 3.1789 3.4595 3.4595 3.6822 3.6822 4.0239 4.0239 4.4327 4.4327 4.8649 4.8649 5.3321 5.3321 5.4809 5.4809 5.6072 5.6072 5.8438 5.8438 6.3061 6.3061 7.9912 7.9912 8.2104 8.2104 8.3919 8.3919 8.8607 8.8607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2950 0.1451 ( 13661 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -4.0202 -4.0202 -3.7152 -3.7152 -3.3562 -3.3562 -3.3022 -3.3022 2.8571 2.8571 3.0855 3.0855 3.2661 3.2661 3.8160 3.8160 4.2969 4.2969 4.6597 4.6597 4.8429 4.8429 5.2092 5.2092 5.4417 5.4417 5.7130 5.7130 6.0379 6.0379 6.5310 6.5310 7.5774 7.5774 8.1490 8.1490 8.3833 8.3833 8.9284 8.9284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2950-0.2893 ( 13642 PWs) bands (ev): -50.2333 -50.2333 -26.9228 -26.9228 -26.2895 -26.2895 -26.2428 -26.2428 -3.7235 -3.7235 -3.7055 -3.7055 -3.5287 -3.5287 -3.4868 -3.4868 2.9069 2.9069 3.0110 3.0110 3.2357 3.2357 3.4143 3.4143 4.6715 4.6715 4.8833 4.8833 5.0876 5.0876 5.2182 5.2182 5.6378 5.6378 5.7326 5.7326 6.0798 6.0798 6.2368 6.2368 7.7077 7.7077 7.9044 7.9044 8.3933 8.3933 9.0960 9.0960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 13650 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2935 -26.2935 -26.2427 -26.2427 -3.8431 -3.8431 -3.3478 -3.3478 -3.3383 -3.3383 -3.0627 -3.0627 2.9592 2.9592 3.2970 3.2970 3.5079 3.5079 3.5915 3.5915 3.8667 3.8667 3.9907 3.9907 4.6486 4.6486 4.7797 4.7797 4.8859 4.8859 5.2349 5.2349 5.4099 5.4099 6.1542 6.1542 7.9676 7.9676 8.3569 8.3569 8.7362 8.7362 8.7770 8.7770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1448 ( 13649 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2935 -26.2935 -26.2427 -26.2427 -3.7522 -3.7522 -3.3743 -3.3743 -3.3269 -3.3269 -3.1433 -3.1433 2.5065 2.5065 2.8357 2.8357 3.6036 3.6036 3.7109 3.7109 4.0336 4.0336 4.4958 4.4958 4.8007 4.8007 4.9026 4.9026 5.0889 5.0889 5.3630 5.3630 5.5570 5.5570 5.9010 5.9010 7.7936 7.7936 8.1889 8.1889 8.4378 8.4378 8.8500 8.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2896 ( 13632 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2934 -26.2934 -26.2427 -26.2427 -3.5544 -3.5544 -3.5160 -3.5160 -3.2982 -3.2982 -3.2329 -3.2329 2.3327 2.3327 2.4739 2.4739 3.6556 3.6556 3.7292 3.7292 4.3570 4.3570 4.3834 4.3834 4.9360 4.9360 5.0683 5.0683 5.2312 5.2312 5.3419 5.3419 5.9799 5.9799 6.1484 6.1484 7.5348 7.5348 7.5636 7.5636 8.3987 8.3987 8.8714 8.8714 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1475-0.0002 ( 13656 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2935 -26.2935 -26.2427 -26.2427 -3.7652 -3.7652 -3.4176 -3.4176 -3.2921 -3.2921 -3.1273 -3.1273 2.9339 2.9339 3.1017 3.1017 3.3148 3.3148 3.4088 3.4088 3.8814 3.8814 4.4819 4.4819 4.7249 4.7249 4.8490 4.8490 5.0778 5.0778 5.2409 5.2409 5.4992 5.4992 6.1198 6.1198 7.9840 7.9840 8.3514 8.3514 8.4381 8.4381 8.8164 8.8164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1475 0.1447 ( 13663 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2935 -26.2935 -26.2427 -26.2427 -3.6258 -3.6258 -3.4826 -3.4826 -3.2610 -3.2610 -3.2361 -3.2361 2.4705 2.4705 2.8181 2.8181 3.2944 3.2944 3.4368 3.4368 4.4355 4.4355 4.6938 4.6938 4.8718 4.8718 4.9815 4.9815 5.2345 5.2345 5.3693 5.3693 5.6393 5.6393 5.8763 5.8763 7.8382 7.8382 8.0188 8.0188 8.4526 8.4526 8.8207 8.8207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1475-0.2898 ( 13663 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2934 -26.2934 -26.2427 -26.2427 -3.6036 -3.6036 -3.4027 -3.4027 -3.3780 -3.3780 -3.1931 -3.1931 2.2581 2.2581 2.4271 2.4271 3.2457 3.2457 3.3361 3.3361 4.4889 4.4889 4.7249 4.7249 5.0364 5.0364 5.1618 5.1618 5.2730 5.2730 5.8272 5.8272 6.1874 6.1874 6.4055 6.4055 7.4069 7.4069 7.5172 7.5172 8.4014 8.4014 8.8781 8.8781 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 0.7041 0.7041 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1475-0.1450 ( 13662 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2935 -26.2935 -26.2427 -26.2427 -3.7437 -3.7437 -3.4081 -3.4081 -3.2892 -3.2892 -3.1329 -3.1329 2.4547 2.4547 2.6742 2.6742 3.3021 3.3021 3.3234 3.3234 4.3289 4.3289 4.5138 4.5138 4.8493 4.8493 5.0584 5.0584 5.2132 5.2132 5.6351 5.6351 5.8461 5.8461 6.3880 6.3880 7.5845 7.5845 8.0178 8.0178 8.4133 8.4133 8.9069 8.9069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2950 0.0003 ( 13658 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2935 -26.2935 -26.2427 -26.2427 -3.6011 -3.6011 -3.5546 -3.5546 -3.2411 -3.2411 -3.2157 -3.2157 2.8577 2.8577 3.0001 3.0001 3.2205 3.2205 3.3000 3.3000 3.9578 3.9578 4.4922 4.4922 4.7798 4.7798 5.0582 5.0582 5.2237 5.2237 5.4931 5.4931 5.5934 5.5934 5.9907 5.9907 8.0306 8.0306 8.2440 8.2440 8.3783 8.3783 8.6943 8.6943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2950 0.1451 ( 13663 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2935 -26.2935 -26.2427 -26.2427 -3.6223 -3.6223 -3.4600 -3.4600 -3.3255 -3.3255 -3.1750 -3.1750 2.4237 2.4237 2.7064 2.7064 3.0718 3.0718 3.1510 3.1510 4.4700 4.4700 4.7192 4.7192 4.7955 4.7955 5.1284 5.1284 5.4620 5.4620 5.7542 5.7542 6.0303 6.0303 6.2406 6.2406 7.6246 7.6246 7.7882 7.7882 8.4328 8.4328 8.8686 8.8686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2950-0.2893 ( 13674 PWs) bands (ev): -50.2329 -50.2329 -26.9249 -26.9249 -26.2934 -26.2934 -26.2427 -26.2427 -3.6085 -3.6085 -3.4484 -3.4484 -3.2753 -3.2753 -3.2209 -3.2209 2.2143 2.2143 2.3827 2.3827 2.9994 2.9994 3.0326 3.0326 4.5934 4.5934 4.7410 4.7410 5.0218 5.0218 5.1895 5.1895 5.9312 5.9312 6.0757 6.0757 6.4821 6.4821 6.6493 6.6493 7.2426 7.2426 7.2912 7.2912 8.4084 8.4084 8.8866 8.8866 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4186 ev ! total energy = -239.65925071 Ry Harris-Foulkes estimate = -239.65925072 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.59194289 Ry hartree contribution = 56.10132713 Ry xc contribution = -87.50759520 Ry ewald contribution = -127.66092302 Ry smearing contrib. (-TS) = -0.00011673 Ry convergence has been achieved in 13 iterations Writing output data file ZrTiTe4.save init_run : 2.59s CPU 2.72s WALL ( 1 calls) electrons : 124.93s CPU 128.54s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 2.12s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 109.60s CPU 112.62s WALL ( 13 calls) sum_band : 14.04s CPU 14.17s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.18s CPU 1.23s WALL ( 14 calls) mix_rho : 0.09s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.78s CPU 0.76s WALL ( 1080 calls) cegterg : 99.48s CPU 100.35s WALL ( 520 calls) Called by sum_band: sum_band:bec : 2.19s CPU 2.19s WALL ( 520 calls) addusdens : 0.68s CPU 0.69s WALL ( 13 calls) Called by *egterg: h_psi : 66.04s CPU 66.63s WALL ( 2847 calls) s_psi : 4.19s CPU 4.44s WALL ( 2847 calls) g_psi : 0.28s CPU 0.25s WALL ( 2287 calls) cdiaghg : 15.26s CPU 15.40s WALL ( 2807 calls) cegterg:over : 4.73s CPU 4.57s WALL ( 2287 calls) cegterg:upda : 5.15s CPU 5.27s WALL ( 2287 calls) cegterg:last : 1.82s CPU 1.84s WALL ( 605 calls) cdiaghg:chol : 0.78s CPU 0.92s WALL ( 2807 calls) cdiaghg:inve : 0.50s CPU 0.55s WALL ( 2807 calls) cdiaghg:para : 0.85s CPU 0.91s WALL ( 5614 calls) Called by h_psi: h_psi:vloc : 55.04s CPU 55.90s WALL ( 2847 calls) h_psi:vnl : 10.52s CPU 10.32s WALL ( 2847 calls) add_vuspsi : 5.33s CPU 5.27s WALL ( 2847 calls) General routines calbec : 6.70s CPU 6.53s WALL ( 3367 calls) fft : 0.09s CPU 0.10s WALL ( 262 calls) fftw : 60.43s CPU 61.28s WALL ( 365428 calls) Parallel routines fft_scatter : 21.60s CPU 22.13s WALL ( 365690 calls) PWSCF : 2m12.45s CPU 2m26.18s WALL This run was terminated on: 21:19:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=