Program PWSCF v.5.1.1 starts on 2Jan2016 at 8:58:22 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 176 50 14 7150 1072 165 Max 177 51 16 7151 1090 167 Sum 8467 2407 685 343219 51855 7961 bravais-lattice index = 14 lattice parameter (alat) = 12.3777 a.u. unit-cell volume = 892.6059 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.377705 celldm(2)= 1.000000 celldm(3)= 0.543511 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.543511 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.839888 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops. (no 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 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3066479), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6132959), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9199438), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3066479), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6132959), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9199438), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3066479), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6132959), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9199438), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3066479), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6132959), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9199438), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 343219 G-vectors FFT dimensions: ( 120, 120, 64) Smooth grid: 51855 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 282, 130) NL pseudopotentials 0.53 Mb ( 141, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 7150) G-vector shells 0.02 Mb ( 3272) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 282, 520) Each subspace H/S matrix 4.13 Mb ( 520, 520) Each matrix 0.98 Mb ( 246, 2, 130) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 107.99492, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 42.9 secs per-process dynamical memory: 82.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 68.8 secs total energy = -1344.78402214 Ry Harris-Foulkes estimate = -1345.51819153 Ry estimated scf accuracy < 1.53766765 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.1 total cpu time spent up to now is 96.9 secs total energy = -1343.74724706 Ry Harris-Foulkes estimate = -1347.01663490 Ry estimated scf accuracy < 35.32710886 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.1 total cpu time spent up to now is 123.4 secs total energy = -1345.37213834 Ry Harris-Foulkes estimate = -1345.40589400 Ry estimated scf accuracy < 0.35954269 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 1.4 total cpu time spent up to now is 142.9 secs total energy = -1345.36835587 Ry Harris-Foulkes estimate = -1345.38370479 Ry estimated scf accuracy < 0.05694412 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-05, avg # of iterations = 2.7 total cpu time spent up to now is 166.8 secs total energy = -1345.37475412 Ry Harris-Foulkes estimate = -1345.38069356 Ry estimated scf accuracy < 0.06028829 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 186.6 secs total energy = -1345.37762593 Ry Harris-Foulkes estimate = -1345.37768029 Ry estimated scf accuracy < 0.00052374 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.85E-07, avg # of iterations = 4.2 total cpu time spent up to now is 223.2 secs total energy = -1345.37776792 Ry Harris-Foulkes estimate = -1345.37784194 Ry estimated scf accuracy < 0.00043283 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 1.8 total cpu time spent up to now is 246.9 secs total energy = -1345.37779965 Ry Harris-Foulkes estimate = -1345.37782554 Ry estimated scf accuracy < 0.00019098 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.4 total cpu time spent up to now is 266.5 secs total energy = -1345.37781589 Ry Harris-Foulkes estimate = -1345.37781679 Ry estimated scf accuracy < 0.00001066 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.87E-09, avg # of iterations = 2.5 total cpu time spent up to now is 291.9 secs total energy = -1345.37781707 Ry Harris-Foulkes estimate = -1345.37781704 Ry estimated scf accuracy < 0.00000141 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.2 total cpu time spent up to now is 317.2 secs total energy = -1345.37781733 Ry Harris-Foulkes estimate = -1345.37781723 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 3.9 total cpu time spent up to now is 350.9 secs total energy = -1345.37781745 Ry Harris-Foulkes estimate = -1345.37781738 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-11, avg # of iterations = 2.1 total cpu time spent up to now is 376.5 secs total energy = -1345.37781749 Ry Harris-Foulkes estimate = -1345.37781745 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 404.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6419 PWs) bands (ev): -63.9150 -63.9150 -63.9138 -63.9138 -63.9138 -63.9138 -63.2758 -63.2758 -63.2610 -63.2610 -63.2610 -63.2610 -33.9015 -33.9015 -33.8943 -33.8943 -33.8596 -33.8596 -33.5352 -33.5352 -33.5338 -33.5338 -33.5245 -33.5245 -32.3211 -32.3211 -32.3159 -32.3159 -32.3130 -32.3130 -32.2117 -32.2117 -32.2081 -32.2081 -32.2071 -32.2071 -30.1131 -30.1131 -30.0647 -30.0647 -29.9927 -29.9927 -29.9203 -29.9203 -29.9157 -29.9157 -29.8874 -29.8874 3.8381 3.8381 5.6610 5.6610 6.0975 6.0975 9.9633 9.9633 9.9709 9.9709 10.1605 10.1605 10.1618 10.1618 10.4024 10.4024 10.9763 10.9763 11.5072 11.5072 11.5145 11.5145 12.0995 12.0995 12.2447 12.2447 12.2619 12.2619 12.4642 12.4642 12.5477 12.5477 12.6438 12.6438 12.9140 12.9140 12.9690 12.9690 13.2859 13.2859 13.3116 13.3116 14.2581 14.2581 14.3868 14.3868 14.4264 14.4264 14.5581 14.5581 14.5739 14.5739 14.8297 14.8297 14.8648 14.8648 14.8908 14.8908 15.0115 15.0115 15.0841 15.0841 15.1663 15.1663 15.2435 15.2435 15.3698 15.3698 15.4280 15.4280 15.5291 15.5291 15.5949 15.5949 16.0336 16.0336 19.2010 19.2010 20.0478 20.0478 20.0900 20.0900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9928 0.9928 0.3999 0.3999 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3066 ( 6454 PWs) bands (ev): -63.9148 -63.9148 -63.9137 -63.9137 -63.9137 -63.9137 -63.2758 -63.2758 -63.2608 -63.2608 -63.2608 -63.2608 -33.9024 -33.9024 -33.8962 -33.8950 -33.8594 -33.8594 -33.5356 -33.5356 -33.5345 -33.5344 -33.5262 -33.5262 -32.3220 -32.3220 -32.3167 -32.3167 -32.3135 -32.3134 -32.2119 -32.2119 -32.2081 -32.2077 -32.2076 -32.2076 -30.1138 -30.1138 -30.0639 -30.0639 -29.9949 -29.9927 -29.9241 -29.9241 -29.9180 -29.9172 -29.8898 -29.8898 4.1304 4.1304 5.7626 5.7626 6.2357 6.2357 10.1770 10.1770 10.2272 10.2288 10.2424 10.2424 10.3185 10.3253 10.3253 10.3308 10.9158 10.9158 11.5864 11.6188 11.6188 11.6205 11.8864 11.8864 12.0005 12.0359 12.0359 12.1424 12.1741 12.2661 12.2661 12.3890 12.4675 12.4675 12.7931 12.7931 12.8599 12.9388 13.5859 13.5979 13.6239 13.6239 13.7382 13.7382 14.3301 14.3301 14.6041 14.6041 14.6044 14.6217 14.6967 14.6994 14.7322 14.7323 14.8985 14.8985 14.9844 14.9844 15.0044 15.0044 15.0454 15.0630 15.2239 15.2239 15.3208 15.3208 15.3303 15.3906 15.5817 15.5817 15.6110 15.6110 15.6307 15.6718 15.6718 15.6879 18.6127 18.6127 18.7561 18.7561 19.9468 19.9469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9957 0.9957 0.9198 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6133 ( 6526 PWs) bands (ev): -63.9146 -63.9146 -63.9136 -63.9136 -63.9136 -63.9136 -63.2756 -63.2756 -63.2605 -63.2605 -63.2605 -63.2605 -33.9042 -33.9042 -33.8988 -33.8976 -33.8588 -33.8588 -33.5366 -33.5366 -33.5358 -33.5358 -33.5297 -33.5297 -32.3238 -32.3238 -32.3184 -32.3184 -32.3144 -32.3143 -32.2123 -32.2123 -32.2087 -32.2087 -32.2078 -32.2074 -30.1152 -30.1152 -30.0624 -30.0624 -29.9974 -29.9951 -29.9316 -29.9316 -29.9216 -29.9208 -29.8943 -29.8943 4.8987 4.8987 5.9337 5.9337 6.5556 6.5556 9.8081 9.8081 10.1765 10.1765 10.4557 10.4685 10.4863 10.4863 10.7223 10.7327 10.7750 10.7750 11.3860 11.3860 11.6522 11.6522 11.6538 11.6764 12.0173 12.0173 12.1140 12.1144 12.3447 12.3447 12.4467 12.5001 12.5001 12.5593 12.5610 12.5610 12.6527 12.7328 13.2955 13.2955 13.8077 13.8077 13.8377 13.8901 13.8901 13.8969 14.5306 14.5306 14.6139 14.6233 14.6372 14.6372 14.7984 14.7984 14.9682 14.9682 14.9701 14.9766 15.0032 15.0051 15.0051 15.0179 15.0526 15.0526 15.3078 15.3383 15.3438 15.3438 15.8776 15.8875 15.8875 15.9517 16.0580 16.0580 16.2124 16.2124 17.2341 17.2341 17.7196 17.7196 18.9072 18.9072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9994 0.9961 0.9955 0.9955 0.9886 0.8711 0.8711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9199 ( 6508 PWs) bands (ev): -63.9144 -63.9144 -63.9135 -63.9135 -63.9135 -63.9135 -63.2755 -63.2755 -63.2603 -63.2603 -63.2603 -63.2603 -33.9051 -33.9051 -33.8995 -33.8995 -33.8586 -33.8586 -33.5370 -33.5370 -33.5365 -33.5365 -33.5314 -33.5314 -32.3247 -32.3247 -32.3193 -32.3193 -32.3148 -32.3148 -32.2124 -32.2124 -32.2093 -32.2093 -32.2074 -32.2074 -30.1159 -30.1159 -30.0617 -30.0617 -29.9976 -29.9976 -29.9352 -29.9352 -29.9230 -29.9230 -29.8966 -29.8966 5.5877 5.5877 5.8503 5.8503 6.7464 6.7464 9.4523 9.4523 9.6445 9.6445 10.4281 10.4281 10.4636 10.4636 10.9482 10.9482 11.0134 11.0134 11.0871 11.0871 11.5950 11.5950 11.6150 11.6150 12.1432 12.1432 12.2787 12.2787 12.4025 12.4025 12.4402 12.4402 12.5360 12.5360 13.3831 13.3831 13.4038 13.4038 13.5904 13.5904 13.7246 13.7246 13.7371 13.7371 13.9496 13.9496 13.9725 13.9725 14.1539 14.1539 14.2044 14.2044 14.7479 14.7479 14.8737 14.8737 14.8765 14.8765 15.0763 15.0763 15.0820 15.0820 15.0968 15.0968 15.3365 15.3365 15.4052 15.4052 16.1023 16.1023 16.1427 16.1427 16.4335 16.4335 16.4711 16.4711 16.6489 16.6489 17.3806 17.3806 17.9433 17.9433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5411 0.5411 0.4374 0.4374 0.2074 0.2074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 6458 PWs) bands (ev): -63.9148 -63.9148 -63.9139 -63.9139 -63.9138 -63.9138 -63.2759 -63.2759 -63.2610 -63.2610 -63.2609 -63.2609 -33.9018 -33.9018 -33.8952 -33.8952 -33.8582 -33.8582 -33.5345 -33.5344 -33.5332 -33.5330 -33.5261 -33.5261 -32.3202 -32.3202 -32.3161 -32.3160 -32.3137 -32.3136 -32.2112 -32.2111 -32.2084 -32.2082 -32.2076 -32.2074 -30.1130 -30.1130 -30.0638 -30.0638 -29.9932 -29.9932 -29.9210 -29.9210 -29.9159 -29.9158 -29.8871 -29.8871 4.0890 4.0896 5.4737 5.4805 5.8589 5.8663 9.4396 9.4521 9.6725 9.6790 10.2181 10.2383 10.4694 10.4700 10.6331 10.6493 11.0873 11.0874 11.4783 11.4795 11.5485 11.5512 12.0201 12.0301 12.2269 12.2707 12.3389 12.3654 12.6236 12.6307 12.6636 12.6985 12.9083 12.9599 12.9634 13.0156 13.0937 13.1387 13.2375 13.2573 13.3907 13.4164 13.9975 14.0009 14.1934 14.2006 14.4196 14.4256 14.4376 14.4657 14.5346 14.5513 14.7169 14.7552 14.8082 14.8261 14.8870 14.8905 14.9849 14.9955 15.0696 15.0983 15.1404 15.1489 15.2292 15.2413 15.4320 15.4499 15.4672 15.4721 15.5897 15.5970 16.0908 16.0974 17.0519 17.0536 18.4725 18.5054 19.1822 19.2460 19.9757 19.9810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9978 0.6593 0.1898 0.0105 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3066 ( 6480 PWs) bands (ev): -63.9147 -63.9147 -63.9139 -63.9139 -63.9137 -63.9137 -63.2759 -63.2759 -63.2608 -63.2608 -63.2608 -63.2608 -33.9027 -33.9024 -33.8966 -33.8956 -33.8586 -33.8585 -33.5351 -33.5350 -33.5339 -33.5337 -33.5276 -33.5276 -32.3211 -32.3210 -32.3170 -32.3168 -32.3143 -32.3141 -32.2114 -32.2113 -32.2085 -32.2083 -32.2078 -32.2077 -30.1137 -30.1135 -30.0635 -30.0632 -29.9950 -29.9934 -29.9246 -29.9243 -29.9179 -29.9177 -29.8895 -29.8895 4.3644 4.3650 5.6136 5.6188 6.0197 6.0251 9.6090 9.6285 9.8915 9.9044 10.2270 10.2448 10.3663 10.3841 10.8491 10.8654 11.0875 11.0915 11.5154 11.5330 11.6219 11.6513 11.7072 11.7485 11.9901 12.0549 12.2201 12.2434 12.3531 12.4034 12.6048 12.6454 12.6960 12.7032 12.8529 12.9112 12.9828 13.0677 13.3461 13.3706 13.5113 13.5271 13.7190 13.7308 14.1078 14.1380 14.4927 14.5085 14.5591 14.5830 14.6345 14.6660 14.7212 14.7361 14.7667 14.7961 14.9164 14.9399 14.9991 15.0230 15.0885 15.1010 15.1484 15.1861 15.2961 15.3011 15.4452 15.4753 15.7261 15.7408 15.9143 15.9407 16.2307 16.2366 16.3987 16.4319 18.2692 18.2791 18.4340 18.4543 19.2533 19.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9835 0.3256 0.1611 0.0059 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6133 ( 6491 PWs) bands (ev): -63.9144 -63.9144 -63.9137 -63.9137 -63.9136 -63.9136 -63.2756 -63.2756 -63.2604 -63.2604 -63.2604 -63.2604 -33.9042 -33.9040 -33.8984 -33.8974 -33.8593 -33.8592 -33.5362 -33.5361 -33.5353 -33.5352 -33.5307 -33.5306 -32.3228 -32.3228 -32.3186 -32.3184 -32.3153 -32.3152 -32.2117 -32.2117 -32.2090 -32.2089 -32.2080 -32.2078 -30.1150 -30.1148 -30.0626 -30.0623 -29.9973 -29.9957 -29.9314 -29.9312 -29.9215 -29.9215 -29.8943 -29.8942 5.0659 5.0665 5.9005 5.9020 6.4022 6.4031 9.4748 9.4832 10.0841 10.0862 10.2173 10.2313 10.5432 10.5600 10.8022 10.8125 11.1324 11.1359 11.2486 11.2830 11.4207 11.4484 11.6694 11.7021 12.2247 12.2487 12.2625 12.3251 12.4074 12.4528 12.4956 12.5059 12.5494 12.5965 12.6756 12.7129 12.8572 12.9296 13.3410 13.3693 13.4304 13.4873 13.6698 13.7196 13.7251 13.7965 14.3845 14.3941 14.5410 14.5508 14.5770 14.5878 14.6687 14.6745 14.9205 14.9240 14.9640 14.9656 15.0605 15.0660 15.1375 15.1410 15.1620 15.1940 15.3693 15.4140 15.4981 15.5148 15.5429 15.5754 15.9026 15.9404 16.5854 16.6277 16.9921 17.0271 17.3443 17.3549 17.7236 17.7304 18.5801 18.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.7906 0.7166 0.0130 0.0101 0.0022 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.9199 ( 6494 PWs) bands (ev): -63.9143 -63.9143 -63.9136 -63.9136 -63.9135 -63.9135 -63.2755 -63.2755 -63.2603 -63.2603 -63.2602 -63.2602 -33.9049 -33.9049 -33.8988 -33.8988 -33.8596 -33.8596 -33.5367 -33.5367 -33.5360 -33.5360 -33.5322 -33.5322 -32.3237 -32.3236 -32.3194 -32.3193 -32.3158 -32.3158 -32.2119 -32.2118 -32.2094 -32.2094 -32.2079 -32.2079 -30.1156 -30.1156 -30.0620 -30.0620 -29.9978 -29.9978 -29.9347 -29.9347 -29.9232 -29.9232 -29.8966 -29.8966 5.5866 5.5866 6.0158 6.0165 6.6392 6.6403 9.3084 9.3086 9.4856 9.4857 10.1036 10.1039 10.6967 10.6969 10.9605 10.9861 11.1200 11.1250 11.2922 11.3400 11.4248 11.4617 11.4729 11.5074 12.3228 12.3539 12.3626 12.3787 12.4931 12.5073 12.5921 12.6648 12.7921 12.8261 12.9625 12.9707 13.2163 13.2334 13.4761 13.5456 13.5763 13.5842 13.7226 13.7255 13.7697 13.7770 13.8376 13.8773 14.0543 14.0699 14.1090 14.1183 14.6282 14.6334 14.8621 14.8781 14.9471 14.9606 15.0997 15.1095 15.1370 15.1470 15.1926 15.1963 15.3527 15.3968 15.4986 15.5311 15.6056 15.6087 15.7768 15.7801 16.7869 16.8158 17.0578 17.0607 17.1307 17.1740 17.9380 17.9510 18.2082 18.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.1751 0.0936 0.0135 0.0065 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6484 PWs) bands (ev): -63.9146 -63.9146 -63.9142 -63.9142 -63.9139 -63.9139 -63.2761 -63.2761 -63.2609 -63.2609 -63.2609 -63.2609 -33.9021 -33.9021 -33.8961 -33.8961 -33.8569 -33.8569 -33.5339 -33.5339 -33.5310 -33.5310 -33.5289 -33.5289 -32.3188 -32.3188 -32.3166 -32.3166 -32.3145 -32.3145 -32.2101 -32.2101 -32.2090 -32.2090 -32.2078 -32.2078 -30.1128 -30.1128 -30.0629 -30.0629 -29.9937 -29.9937 -29.9216 -29.9216 -29.9160 -29.9160 -29.8868 -29.8868 4.5982 4.5982 4.9776 4.9776 5.6768 5.6768 9.1820 9.1820 9.7597 9.7597 9.9259 9.9259 10.5516 10.5516 10.8444 10.8444 11.3244 11.3244 11.5106 11.5106 11.6278 11.6278 11.9714 11.9714 12.1316 12.1316 12.1946 12.1946 12.6970 12.6970 12.9748 12.9748 12.9926 12.9926 13.0260 13.0260 13.2643 13.2643 13.3774 13.3774 13.7326 13.7326 13.8103 13.8103 13.9403 13.9403 14.2499 14.2499 14.3448 14.3448 14.6095 14.6095 14.6905 14.6905 14.7442 14.7442 14.9354 14.9354 14.9761 14.9761 15.0262 15.0262 15.2187 15.2187 15.4131 15.4131 15.4883 15.4883 15.6526 15.6526 15.7676 15.7676 16.7720 16.7720 17.8563 17.8563 18.2748 18.2748 18.4324 18.4324 18.8140 18.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9792 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3066 ( 6492 PWs) bands (ev): -63.9144 -63.9144 -63.9141 -63.9141 -63.9138 -63.9138 -63.2759 -63.2759 -63.2608 -63.2608 -63.2607 -63.2607 -33.9029 -33.9024 -33.8970 -33.8962 -33.8579 -33.8577 -33.5347 -33.5345 -33.5321 -33.5319 -33.5300 -33.5300 -32.3198 -32.3195 -32.3175 -32.3173 -32.3152 -32.3150 -32.2105 -32.2101 -32.2095 -32.2090 -32.2080 -32.2078 -30.1136 -30.1132 -30.0631 -30.0624 -29.9951 -29.9942 -29.9250 -29.9246 -29.9186 -29.9175 -29.8893 -29.8892 4.8115 4.8127 5.2239 5.2247 5.8321 5.8344 9.3360 9.3478 9.9668 9.9709 9.9773 9.9860 10.2845 10.3149 11.1516 11.1671 11.2807 11.3051 11.5308 11.5711 11.6346 11.6458 11.7783 11.7902 11.9464 11.9489 12.2349 12.2445 12.2858 12.2923 12.7772 12.8021 12.8646 12.8929 12.9871 13.0024 13.0765 13.1083 13.3809 13.3972 13.5700 13.6064 13.6539 13.6544 13.8402 13.8959 14.4626 14.4647 14.5099 14.5368 14.5607 14.5671 14.6017 14.6087 14.9127 14.9235 14.9331 14.9489 14.9900 14.9991 15.0947 15.0995 15.1714 15.1763 15.3088 15.3169 15.3650 15.3993 16.1368 16.1654 16.2740 16.3008 17.1145 17.1689 17.2258 17.2339 17.4383 17.4826 18.0502 18.0528 18.5963 18.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9985 0.9971 0.2340 0.1770 0.0011 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6133 ( 6506 PWs) bands (ev): -63.9142 -63.9142 -63.9139 -63.9139 -63.9136 -63.9136 -63.2756 -63.2756 -63.2604 -63.2604 -63.2604 -63.2604 -33.9042 -33.9037 -33.8980 -33.8972 -33.8598 -33.8595 -33.5360 -33.5358 -33.5340 -33.5339 -33.5323 -33.5323 -32.3214 -32.3212 -32.3190 -32.3187 -32.3165 -32.3163 -32.2110 -32.2105 -32.2099 -32.2094 -32.2083 -32.2081 -30.1149 -30.1145 -30.0628 -30.0621 -29.9973 -29.9963 -29.9312 -29.9308 -29.9223 -29.9213 -29.8942 -29.8941 5.3002 5.3013 5.8500 5.8510 6.2032 6.2049 9.1734 9.1827 10.0838 10.0871 10.0954 10.1024 10.4043 10.4136 10.8769 10.8945 11.2254 11.2606 11.3153 11.3456 11.6952 11.7410 11.7826 11.7873 12.1321 12.1327 12.3041 12.3750 12.4077 12.4311 12.5120 12.5283 12.5765 12.6472 12.7266 12.7533 13.0520 13.0671 13.2281 13.2487 13.3626 13.3729 13.5923 13.6282 13.6359 13.6832 14.1994 14.2295 14.5561 14.5671 14.6044 14.6140 14.6364 14.6535 14.9558 14.9678 14.9733 14.9892 15.0998 15.1097 15.2209 15.2212 15.2699 15.2787 15.2990 15.3312 15.3713 15.3958 15.7240 15.7467 15.8158 15.8428 17.1725 17.2493 17.3882 17.4034 17.5261 17.5906 17.9795 17.9973 18.1429 18.1535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.9996 0.9986 0.1735 0.0921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.9199 ( 6492 PWs) bands (ev): -63.9141 -63.9141 -63.9138 -63.9138 -63.9135 -63.9135 -63.2755 -63.2755 -63.2603 -63.2603 -63.2603 -63.2603 -33.9046 -33.9046 -33.8981 -33.8981 -33.8606 -33.8606 -33.5365 -33.5365 -33.5350 -33.5350 -33.5334 -33.5334 -32.3222 -32.3222 -32.3196 -32.3196 -32.3170 -32.3170 -32.2109 -32.2109 -32.2097 -32.2097 -32.2084 -32.2084 -30.1154 -30.1154 -30.0623 -30.0623 -29.9980 -29.9980 -29.9341 -29.9341 -29.9235 -29.9235 -29.8966 -29.8966 5.5856 5.5856 6.2955 6.2955 6.4423 6.4423 8.9814 8.9814 9.6062 9.6062 9.8058 9.8058 10.7214 10.7214 11.0165 11.0165 11.0521 11.0521 11.4916 11.4916 11.6937 11.6937 11.8300 11.8300 12.2986 12.2986 12.3340 12.3340 12.4514 12.4514 12.5489 12.5489 12.8291 12.8291 13.0076 13.0076 13.0579 13.0579 13.2938 13.2938 13.3953 13.3953 13.5538 13.5538 13.7123 13.7123 13.8125 13.8125 14.1089 14.1089 14.1768 14.1768 14.6194 14.6194 14.9299 14.9299 15.0485 15.0485 15.1275 15.1275 15.2255 15.2255 15.3457 15.3457 15.3702 15.3702 15.4051 15.4051 15.4112 15.4112 15.5552 15.5552 16.9383 16.9383 17.3151 17.3151 17.8744 17.8744 18.3401 18.3401 18.6676 18.6676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9012 0.9012 0.0267 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6489 PWs) bands (ev): -63.9146 -63.9146 -63.9142 -63.9142 -63.9139 -63.9139 -63.2761 -63.2761 -63.2609 -63.2609 -63.2609 -63.2609 -33.9020 -33.9020 -33.8961 -33.8961 -33.8568 -33.8568 -33.5336 -33.5336 -33.5317 -33.5317 -33.5285 -33.5285 -32.3188 -32.3188 -32.3166 -32.3166 -32.3145 -32.3145 -32.2102 -32.2102 -32.2089 -32.2089 -32.2079 -32.2079 -30.1128 -30.1128 -30.0629 -30.0629 -29.9937 -29.9937 -29.9216 -29.9216 -29.9160 -29.9160 -29.8868 -29.8868 4.5183 4.5183 5.2305 5.2305 5.4822 5.4822 9.3806 9.3806 9.5581 9.5581 9.8854 9.8854 10.5506 10.5506 11.0728 11.0728 11.1330 11.1330 11.4238 11.4238 11.7246 11.7246 11.9951 11.9951 12.1408 12.1408 12.4993 12.4993 12.6494 12.6494 12.8047 12.8047 12.8951 12.8951 13.0553 13.0553 13.1779 13.1779 13.3667 13.3667 13.5866 13.5866 13.9833 13.9833 14.1236 14.1236 14.1416 14.1416 14.4061 14.4061 14.5890 14.5890 14.6308 14.6308 14.7106 14.7106 14.8187 14.8187 14.9995 14.9995 15.0592 15.0592 15.2565 15.2565 15.4190 15.4190 15.4491 15.4491 15.5164 15.5164 15.6944 15.6944 17.0266 17.0266 18.0114 18.0114 18.1539 18.1539 18.5993 18.5993 19.3662 19.3662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.8059 0.8059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3066 ( 6479 PWs) bands (ev): -63.9144 -63.9144 -63.9141 -63.9141 -63.9138 -63.9138 -63.2759 -63.2759 -63.2608 -63.2608 -63.2607 -63.2607 -33.9028 -33.9026 -33.8970 -33.8962 -33.8578 -33.8577 -33.5343 -33.5343 -33.5325 -33.5325 -33.5298 -33.5297 -32.3197 -32.3196 -32.3174 -32.3173 -32.3152 -32.3151 -32.2105 -32.2104 -32.2091 -32.2091 -32.2080 -32.2079 -30.1135 -30.1133 -30.0629 -30.0626 -29.9951 -29.9942 -29.9249 -29.9247 -29.9186 -29.9175 -29.8893 -29.8892 4.7500 4.7508 5.4215 5.4225 5.6846 5.6847 9.4322 9.4394 9.7603 9.7652 9.9931 10.0010 10.4164 10.4300 11.1792 11.1966 11.2143 11.2467 11.5020 11.5322 11.6574 11.6901 11.7419 11.8032 11.8805 11.9303 12.3747 12.4086 12.5001 12.5337 12.6853 12.7306 12.8055 12.8214 12.9563 12.9878 13.0297 13.0564 13.2435 13.2661 13.5099 13.5115 13.7381 13.7658 13.8775 13.9452 14.4162 14.4266 14.5631 14.5740 14.5943 14.6145 14.6343 14.6355 14.7798 14.8044 14.8787 14.9048 14.9786 15.0134 15.0971 15.1029 15.2409 15.2413 15.2971 15.3115 15.5695 15.5739 15.7399 15.7422 16.1273 16.1362 17.0247 17.0490 17.4449 17.4598 17.8776 17.8808 18.1817 18.1922 18.6845 18.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9918 0.2043 0.1435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6133 ( 6490 PWs) bands (ev): -63.9142 -63.9142 -63.9139 -63.9139 -63.9136 -63.9136 -63.2756 -63.2756 -63.2604 -63.2604 -63.2604 -63.2604 -33.9041 -33.9038 -33.8980 -33.8972 -33.8597 -33.8596 -33.5358 -33.5357 -33.5342 -33.5342 -33.5322 -33.5321 -32.3214 -32.3213 -32.3189 -32.3188 -32.3165 -32.3163 -32.2109 -32.2107 -32.2096 -32.2095 -32.2083 -32.2082 -30.1148 -30.1146 -30.0626 -30.0623 -29.9973 -29.9963 -29.9311 -29.9309 -29.9222 -29.9213 -29.8942 -29.8942 5.2828 5.2836 5.9010 5.9018 6.1750 6.1753 9.1698 9.1737 9.9840 9.9899 10.0304 10.0414 10.6323 10.6361 10.9676 10.9684 11.1069 11.1174 11.3272 11.3452 11.5734 11.5757 11.8056 11.8069 12.0838 12.0889 12.3505 12.4073 12.4508 12.4700 12.5944 12.6432 12.7170 12.7706 12.8549 12.8646 12.9793 13.0012 13.0706 13.0858 13.3962 13.4030 13.5037 13.5659 13.6548 13.6925 14.2809 14.2809 14.5492 14.5515 14.5992 14.6062 14.6186 14.6190 14.9704 14.9722 14.9985 15.0092 15.0280 15.0454 15.1908 15.1974 15.2396 15.2396 15.3236 15.3284 15.5015 15.5183 15.6962 15.7128 15.7632 15.7829 16.9543 16.9716 17.1196 17.1340 17.5177 17.5364 18.2723 18.2953 18.6191 18.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9972 0.9939 0.9763 0.9200 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9199 ( 6514 PWs) bands (ev): -63.9141 -63.9141 -63.9138 -63.9138 -63.9135 -63.9135 -63.2755 -63.2755 -63.2603 -63.2603 -63.2603 -63.2603 -33.9046 -33.9046 -33.8981 -33.8981 -33.8606 -33.8606 -33.5365 -33.5365 -33.5351 -33.5351 -33.5334 -33.5334 -32.3222 -32.3222 -32.3196 -32.3196 -32.3170 -32.3170 -32.2110 -32.2110 -32.2096 -32.2096 -32.2084 -32.2084 -30.1154 -30.1154 -30.0623 -30.0623 -29.9980 -29.9980 -29.9341 -29.9341 -29.9235 -29.9235 -29.8966 -29.8966 5.5855 5.5855 6.2530 6.2530 6.4931 6.4931 8.9644 8.9644 9.5892 9.5892 9.8330 9.8330 10.8567 10.8567 11.0469 11.0469 11.1030 11.1030 11.1455 11.1455 11.5367 11.5367 11.8059 11.8059 12.3315 12.3315 12.5050 12.5050 12.6225 12.6225 12.7705 12.7705 12.8101 12.8101 12.9758 12.9758 13.0490 13.0490 13.0897 13.0897 13.4578 13.4578 13.5694 13.5694 13.6783 13.6783 13.8259 13.8259 14.1020 14.1020 14.1818 14.1818 14.5547 14.5547 14.9702 14.9702 15.0293 15.0293 15.1041 15.1041 15.2164 15.2164 15.2979 15.2979 15.3872 15.3872 15.4104 15.4104 15.4743 15.4743 15.5446 15.5446 17.1338 17.1338 17.3342 17.3342 17.6055 17.6055 18.1363 18.1363 18.1905 18.1905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9739 0.9739 0.1330 0.1330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.0786 ev ! total energy = -1345.37781756 Ry Harris-Foulkes estimate = -1345.37781749 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -613.52725008 Ry hartree contribution = 360.02881505 Ry xc contribution = -183.67915909 Ry ewald contribution = -908.19923112 Ry smearing contrib. (-TS) = -0.00099231 Ry convergence has been achieved in 14 iterations Writing output data file MnGeRh.save init_run : 15.51s CPU 22.03s WALL ( 1 calls) electrons : 353.70s CPU 361.81s WALL ( 1 calls) Called by init_run: wfcinit : 5.48s CPU 6.69s WALL ( 1 calls) potinit : 0.53s CPU 2.00s WALL ( 1 calls) Called by electrons: c_bands : 261.91s CPU 267.45s WALL ( 14 calls) sum_band : 72.07s CPU 72.89s WALL ( 14 calls) v_of_rho : 0.80s CPU 1.58s WALL ( 15 calls) v_h : 0.06s CPU 0.06s WALL ( 15 calls) v_xc : 0.74s CPU 1.11s WALL ( 15 calls) newd : 19.41s CPU 19.50s WALL ( 15 calls) mix_rho : 0.63s CPU 1.48s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.39s WALL ( 464 calls) cegterg : 255.24s CPU 260.49s WALL ( 224 calls) Called by sum_band: sum_band:bec : 3.93s CPU 4.02s WALL ( 224 calls) addusdens : 8.48s CPU 8.52s WALL ( 14 calls) Called by *egterg: h_psi : 115.80s CPU 117.95s WALL ( 793 calls) s_psi : 15.52s CPU 15.58s WALL ( 793 calls) g_psi : 0.18s CPU 0.17s WALL ( 553 calls) cdiaghg : 82.87s CPU 83.04s WALL ( 777 calls) cegterg:over : 18.97s CPU 18.94s WALL ( 553 calls) cegterg:upda : 4.94s CPU 4.96s WALL ( 553 calls) cegterg:last : 3.30s CPU 3.31s WALL ( 224 calls) Called by h_psi: h_psi:vloc : 87.33s CPU 88.27s WALL ( 793 calls) h_psi:vnl : 28.24s CPU 29.38s WALL ( 793 calls) add_vuspsi : 11.89s CPU 12.35s WALL ( 793 calls) General routines calbec : 23.10s CPU 23.70s WALL ( 1017 calls) fft : 1.82s CPU 2.87s WALL ( 449 calls) ffts : 0.07s CPU 0.10s WALL ( 116 calls) fftw : 92.85s CPU 92.80s WALL ( 330236 calls) interpolate : 0.45s CPU 0.50s WALL ( 116 calls) Parallel routines fft_scatter : 60.47s CPU 60.31s WALL ( 330801 calls) PWSCF : 6m22.10s CPU 6m59.58s WALL This run was terminated on: 9: 5:21 2Jan2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=