Program PWSCF v.5.1.1 starts on 14Nov2015 at 22:42:48 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 180 51 14 7706 1161 178 Max 181 52 15 7709 1173 181 Sum 8677 2455 703 369941 55997 8581 bravais-lattice index = 14 lattice parameter (alat) = 12.5119 a.u. unit-cell volume = 963.0451 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 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)= 12.511876 celldm(2)= 1.000000 celldm(3)= 0.567739 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 0.567739 ) 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 1.761373 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Pd 10.00 106.42000 Pd( 1.00) Mn 15.00 54.93800 Mn( 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 0.2935621), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5871242), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8806864), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2935621), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5871242), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8806864), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2935621), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5871242), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8806864), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2935621), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5871242), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8806864), 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: 369941 G-vectors FFT dimensions: ( 120, 120, 72) Smooth grid: 55997 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 304, 108) NL pseudopotentials 0.57 Mb ( 152, 246) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7709) G-vector shells 0.03 Mb ( 3344) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 304, 432) Each subspace H/S matrix 2.85 Mb ( 432, 432) Each matrix 0.81 Mb ( 246, 2, 108) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 89.99611, renormalised to 90.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 42.3 secs per-process dynamical memory: 81.7 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 62.6 secs total energy = -890.98994397 Ry Harris-Foulkes estimate = -895.50214087 Ry estimated scf accuracy < 9.26092168 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 89.2 secs total energy = -892.92438264 Ry Harris-Foulkes estimate = -900.72570562 Ry estimated scf accuracy < 46.53270896 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 110.6 secs total energy = -894.92370528 Ry Harris-Foulkes estimate = -895.30041564 Ry estimated scf accuracy < 3.24562191 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-03, avg # of iterations = 4.5 total cpu time spent up to now is 131.4 secs total energy = -895.07780954 Ry Harris-Foulkes estimate = -895.11327372 Ry estimated scf accuracy < 0.42732003 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 4.8 total cpu time spent up to now is 157.0 secs total energy = -895.12749639 Ry Harris-Foulkes estimate = -895.13027190 Ry estimated scf accuracy < 0.06075311 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 2.0 total cpu time spent up to now is 173.8 secs total energy = -895.11031506 Ry Harris-Foulkes estimate = -895.13159303 Ry estimated scf accuracy < 0.10162405 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 2.2 total cpu time spent up to now is 192.9 secs total energy = -895.12629029 Ry Harris-Foulkes estimate = -895.13006263 Ry estimated scf accuracy < 0.05914887 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 1.3 total cpu time spent up to now is 208.8 secs total energy = -895.11874312 Ry Harris-Foulkes estimate = -895.13041150 Ry estimated scf accuracy < 0.09353689 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 224.3 secs total energy = -895.12412760 Ry Harris-Foulkes estimate = -895.12420458 Ry estimated scf accuracy < 0.00166135 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 4.1 total cpu time spent up to now is 246.4 secs total energy = -895.12417997 Ry Harris-Foulkes estimate = -895.12440016 Ry estimated scf accuracy < 0.00070234 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 264.6 secs total energy = -895.12426807 Ry Harris-Foulkes estimate = -895.12430335 Ry estimated scf accuracy < 0.00027087 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 280.1 secs total energy = -895.12428439 Ry Harris-Foulkes estimate = -895.12428551 Ry estimated scf accuracy < 0.00000337 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 4.0 total cpu time spent up to now is 310.6 secs total energy = -895.12428751 Ry Harris-Foulkes estimate = -895.12428875 Ry estimated scf accuracy < 0.00001098 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-09, avg # of iterations = 2.1 total cpu time spent up to now is 328.0 secs total energy = -895.12428815 Ry Harris-Foulkes estimate = -895.12428809 Ry estimated scf accuracy < 0.00000036 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-10, avg # of iterations = 2.2 total cpu time spent up to now is 345.4 secs total energy = -895.12428828 Ry Harris-Foulkes estimate = -895.12428817 Ry estimated scf accuracy < 0.00000012 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 364.1 secs total energy = -895.12428833 Ry Harris-Foulkes estimate = -895.12428829 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 3.8 total cpu time spent up to now is 387.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7001 PWs) bands (ev): -66.0951 -66.0951 -66.0942 -66.0942 -66.0942 -66.0942 -35.7294 -35.7294 -35.7282 -35.7282 -35.7237 -35.7237 -34.5234 -34.5234 -34.5189 -34.5189 -34.5142 -34.5142 -34.3944 -34.3944 -34.3923 -34.3923 -34.3908 -34.3908 -0.2486 -0.2486 0.9057 0.9057 1.3171 1.3171 6.8970 6.8970 6.9062 6.9062 6.9884 6.9884 7.1453 7.1453 7.1772 7.1772 8.0841 8.0841 8.4105 8.4105 8.4344 8.4344 8.7234 8.7234 8.8312 8.8312 8.9655 8.9655 9.2352 9.2352 9.2590 9.2590 9.5157 9.5157 9.6670 9.6670 9.7536 9.7536 10.2410 10.2410 10.3019 10.3019 10.9510 10.9510 11.2024 11.2024 11.4440 11.4440 11.5854 11.5854 11.8739 11.8739 11.8977 11.8977 12.1801 12.1801 12.2064 12.2064 12.2958 12.2958 12.3202 12.3202 12.5942 12.5942 12.7241 12.7241 12.7668 12.7668 12.8154 12.8154 12.9903 12.9903 13.0559 13.0559 13.1168 13.1168 14.0556 14.0556 15.3539 15.3539 15.4376 15.4376 15.5421 15.5421 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 0.9977 0.9977 0.9498 0.9498 0.3481 0.3481 0.0000 0.0000 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 0.2936 ( 6965 PWs) bands (ev): -66.0950 -66.0950 -66.0941 -66.0941 -66.0941 -66.0941 -35.7296 -35.7296 -35.7284 -35.7284 -35.7239 -35.7239 -34.5236 -34.5236 -34.5191 -34.5191 -34.5145 -34.5145 -34.3948 -34.3948 -34.3927 -34.3926 -34.3912 -34.3912 -0.0540 -0.0540 0.9759 0.9759 1.3971 1.3971 6.7993 6.7993 7.0962 7.0968 7.1050 7.1050 7.2675 7.2675 7.2808 7.3252 7.9527 7.9527 8.4354 8.4354 8.4374 8.4490 8.6322 8.6322 8.7921 8.8442 8.8442 8.8813 9.0851 9.0917 9.0917 9.1811 9.4441 9.4441 9.5378 9.5378 9.6763 9.7248 10.0524 10.0524 10.4919 10.5107 10.5107 10.5356 11.1578 11.1578 11.2705 11.2705 11.9200 11.9542 11.9643 11.9643 12.0051 12.0051 12.1348 12.1348 12.1556 12.1662 12.3269 12.3632 12.3632 12.3911 12.5629 12.5629 12.6625 12.6625 12.6960 12.6982 12.8655 12.8655 13.0317 13.0317 13.1387 13.1387 13.1616 13.2040 13.4018 13.4018 14.6703 14.6703 15.2712 15.2712 15.3206 15.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0132 0.0132 0.0000 0.0000 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 0.5871 ( 6989 PWs) bands (ev): -66.0949 -66.0949 -66.0941 -66.0941 -66.0941 -66.0941 -35.7300 -35.7300 -35.7288 -35.7288 -35.7244 -35.7244 -34.5241 -34.5241 -34.5196 -34.5196 -34.5150 -34.5150 -34.3955 -34.3955 -34.3933 -34.3932 -34.3918 -34.3918 0.4288 0.4288 1.0871 1.0871 1.5700 1.5700 6.4397 6.4397 7.1277 7.1277 7.4018 7.4403 7.4424 7.4424 7.4883 7.4889 7.5151 7.5151 8.2226 8.2226 8.4023 8.4023 8.4313 8.4524 8.8879 8.8879 9.0552 9.0680 9.2131 9.2673 9.2673 9.2932 9.2932 9.4254 9.4483 9.4483 9.5689 9.6023 9.8147 9.8147 10.8214 10.8214 10.8429 10.8476 10.8720 10.8720 11.2260 11.2260 11.3575 11.3575 11.4578 11.5258 11.5258 11.5383 12.3443 12.3559 12.3559 12.3890 12.4055 12.4055 12.4121 12.4208 12.5006 12.5117 12.5117 12.5183 12.5376 12.5376 13.0832 13.0832 13.2326 13.2326 13.2379 13.2410 13.2410 13.2982 13.2982 13.2989 13.7349 13.7349 14.8606 14.8606 14.8813 14.9243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8807 ( 6918 PWs) bands (ev): -66.0948 -66.0948 -66.0940 -66.0940 -66.0940 -66.0940 -35.7302 -35.7302 -35.7290 -35.7290 -35.7247 -35.7247 -34.5243 -34.5243 -34.5199 -34.5199 -34.5153 -34.5153 -34.3959 -34.3959 -34.3936 -34.3936 -34.3922 -34.3922 0.8032 0.8032 1.0533 1.0533 1.6641 1.6641 6.2687 6.2687 6.5594 6.5594 7.4379 7.4379 7.4683 7.4683 7.6458 7.6458 7.7092 7.7092 7.9811 7.9811 8.3635 8.3635 8.4195 8.4195 8.9426 8.9426 9.1672 9.1672 9.2633 9.2633 9.5011 9.5011 9.5290 9.5290 9.9463 9.9463 10.2865 10.2865 10.3295 10.3295 10.3975 10.3975 10.4785 10.4785 10.6084 10.6084 10.7430 10.7430 11.0596 11.0596 11.0772 11.0772 11.2284 11.2284 12.3519 12.3519 12.3662 12.3662 12.3929 12.3929 12.4192 12.4192 12.5681 12.5681 12.5739 12.5739 12.6250 12.6250 13.1622 13.1622 13.2230 13.2230 13.2881 13.2881 13.3554 13.3554 13.3810 13.3810 13.4826 13.4826 14.5837 14.5837 14.5982 14.5982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7000 PWs) bands (ev): -66.0950 -66.0950 -66.0943 -66.0943 -66.0942 -66.0942 -35.7290 -35.7290 -35.7279 -35.7279 -35.7243 -35.7243 -34.5226 -34.5226 -34.5189 -34.5189 -34.5151 -34.5151 -34.3941 -34.3941 -34.3924 -34.3924 -34.3911 -34.3911 -0.0756 -0.0752 0.8137 0.8165 1.1734 1.1761 6.4806 6.4975 6.6696 6.6837 7.0319 7.0338 7.1642 7.1862 7.4653 7.4896 8.0192 8.0337 8.2269 8.2354 8.4025 8.4234 8.7611 8.7801 9.0176 9.0390 9.1566 9.1922 9.3443 9.3796 9.4455 9.4713 9.5820 9.6028 9.7158 9.7179 9.8425 9.8738 10.0569 10.0934 10.3651 10.3974 11.0206 11.0206 11.2711 11.2793 11.3892 11.4433 11.4879 11.5343 11.8070 11.8307 11.9546 11.9788 12.1118 12.1393 12.1824 12.1880 12.3331 12.3451 12.3882 12.3924 12.7689 12.7769 12.7917 12.7936 12.8214 12.8405 12.8572 12.8622 12.9862 12.9927 13.0471 13.0575 13.4090 13.4144 14.0580 14.0779 14.9247 14.9846 15.3900 15.4053 15.5398 15.5794 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 0.9420 0.9004 0.7525 0.7255 0.2550 0.0774 0.0241 0.0168 0.0000 0.0000 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 0.2936 ( 7008 PWs) bands (ev): -66.0949 -66.0949 -66.0943 -66.0943 -66.0942 -66.0942 -35.7292 -35.7292 -35.7281 -35.7281 -35.7246 -35.7246 -34.5228 -34.5228 -34.5191 -34.5191 -34.5153 -34.5153 -34.3944 -34.3944 -34.3927 -34.3927 -34.3914 -34.3914 0.1027 0.1032 0.9051 0.9073 1.2682 1.2702 6.5462 6.5610 6.8425 6.8636 6.9111 6.9313 7.2696 7.2918 7.6121 7.6301 8.0079 8.0185 8.1950 8.2059 8.3850 8.4027 8.5147 8.5791 8.8966 9.0148 9.0647 9.1295 9.1588 9.1807 9.3740 9.4241 9.4810 9.5900 9.6626 9.6689 9.7502 9.8727 10.1620 10.1682 10.3936 10.4232 10.5436 10.5506 10.9449 10.9681 11.4730 11.5208 11.7449 11.8037 11.8715 11.8960 11.9791 11.9949 12.1845 12.2173 12.2564 12.2806 12.2889 12.2968 12.3721 12.3901 12.6439 12.6488 12.6864 12.7164 12.9021 12.9146 12.9440 12.9635 13.1004 13.1243 13.1567 13.1771 13.2764 13.2868 13.6733 13.7014 14.4056 14.4063 14.7795 14.8128 14.9922 15.0357 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 0.9999 0.9987 0.0009 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 k = 0.0000 0.2887 0.5871 ( 6984 PWs) bands (ev): -66.0948 -66.0948 -66.0942 -66.0942 -66.0941 -66.0941 -35.7297 -35.7297 -35.7285 -35.7285 -35.7251 -35.7251 -34.5233 -34.5233 -34.5196 -34.5196 -34.5159 -34.5158 -34.3952 -34.3952 -34.3934 -34.3933 -34.3921 -34.3921 0.5280 0.5284 1.0846 1.0854 1.4756 1.4761 6.2287 6.2321 6.9925 7.0012 7.1723 7.1958 7.3565 7.3821 7.6385 7.6417 7.8197 7.8319 8.0343 8.0655 8.1609 8.1824 8.4090 8.4462 9.0303 9.0531 9.1817 9.2091 9.2692 9.3392 9.3710 9.4147 9.4472 9.5230 9.5926 9.6570 9.7412 9.8211 10.0181 10.0833 10.2505 10.2701 10.5086 10.5457 10.7331 10.7569 11.1532 11.1918 11.3749 11.4141 11.6350 11.6385 11.6646 11.7005 12.3131 12.3406 12.3829 12.4006 12.4418 12.4507 12.5019 12.5151 12.5871 12.6236 12.6312 12.6637 12.7501 12.7685 12.9606 12.9769 13.1080 13.1244 13.3717 13.4147 13.4736 13.5118 13.6810 13.7194 13.7820 13.8215 14.6665 14.6863 14.7870 14.8253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9848 0.9437 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8807 ( 6984 PWs) bands (ev): -66.0948 -66.0948 -66.0942 -66.0942 -66.0941 -66.0941 -35.7299 -35.7299 -35.7287 -35.7287 -35.7253 -35.7253 -34.5235 -34.5235 -34.5199 -34.5198 -34.5161 -34.5161 -34.3955 -34.3955 -34.3937 -34.3937 -34.3925 -34.3925 0.8076 0.8076 1.1514 1.1517 1.5902 1.5905 6.0425 6.0427 6.5841 6.5845 7.1488 7.1501 7.6049 7.6173 7.6644 7.6644 7.8584 7.8679 8.0326 8.0675 8.1233 8.1301 8.2897 8.2989 9.2144 9.2471 9.2622 9.2821 9.4237 9.4618 9.5071 9.6106 9.6511 9.7025 9.8651 9.9000 10.0184 10.0303 10.1479 10.1634 10.2736 10.2801 10.3827 10.3945 10.4487 10.4659 10.6224 10.6362 10.9177 10.9431 10.9964 11.0014 11.6406 11.6560 12.3299 12.3571 12.4324 12.4622 12.5155 12.5205 12.5820 12.5842 12.6427 12.6572 12.6733 12.7012 12.7697 12.7734 12.9594 12.9624 13.0413 13.0534 13.4613 13.4673 13.5447 13.5541 13.5776 13.5920 13.9669 13.9858 14.7028 14.7308 14.7774 14.8157 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 0.9999 0.9996 0.9386 0.9210 0.0000 0.0000 0.0000 0.0000 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 ( 7030 PWs) bands (ev): -66.0948 -66.0948 -66.0945 -66.0945 -66.0942 -66.0942 -35.7288 -35.7288 -35.7271 -35.7271 -35.7254 -35.7254 -34.5215 -34.5215 -34.5188 -34.5188 -34.5162 -34.5162 -34.3936 -34.3936 -34.3925 -34.3925 -34.3914 -34.3914 0.2183 0.2183 0.6092 0.6092 1.0229 1.0229 6.2594 6.2594 6.7054 6.7054 6.8790 6.8790 7.0838 7.0838 7.6592 7.6592 8.1276 8.1276 8.2014 8.2014 8.4690 8.4690 8.7172 8.7172 8.9766 8.9766 9.0898 9.0898 9.2602 9.2602 9.6959 9.6959 9.7354 9.7354 9.8062 9.8062 9.9596 9.9596 10.3132 10.3132 10.6182 10.6182 10.7924 10.7924 11.2977 11.2977 11.3651 11.3651 11.7752 11.7752 11.8157 11.8157 11.9942 11.9942 12.0363 12.0363 12.1622 12.1622 12.3961 12.3961 12.4258 12.4258 12.8185 12.8185 12.8880 12.8880 12.9236 12.9236 12.9603 12.9603 13.0026 13.0026 13.1193 13.1193 13.9969 13.9969 14.2105 14.2105 14.3429 14.3429 14.6198 14.6198 15.5875 15.5875 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 0.2980 0.2980 0.0026 0.0026 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2936 ( 7000 PWs) bands (ev): -66.0947 -66.0947 -66.0945 -66.0945 -66.0942 -66.0942 -35.7290 -35.7290 -35.7273 -35.7273 -35.7256 -35.7256 -34.5218 -34.5217 -34.5191 -34.5191 -34.5164 -34.5164 -34.3940 -34.3939 -34.3929 -34.3928 -34.3918 -34.3917 0.3519 0.3525 0.7595 0.7598 1.1222 1.1233 6.3156 6.3247 6.7835 6.8011 6.8520 6.8617 7.1153 7.1439 7.8325 7.8635 8.0472 8.0776 8.2352 8.2423 8.3444 8.4200 8.6218 8.6277 8.7288 8.7844 9.0331 9.1015 9.1144 9.1530 9.5761 9.6030 9.6810 9.6998 9.7531 9.8085 9.8743 9.9066 10.3625 10.4168 10.4598 10.4728 10.6024 10.6280 10.8658 10.9125 11.5077 11.5088 11.6118 11.6297 11.8426 11.8745 12.0609 12.0610 12.1141 12.1837 12.1938 12.2253 12.4000 12.4248 12.4424 12.4485 12.6357 12.6655 12.7846 12.8286 12.9383 12.9433 13.1627 13.1723 13.2101 13.2297 13.3450 13.4061 13.6814 13.6853 13.7396 13.7979 13.9611 13.9619 14.5697 14.6010 14.6770 14.7071 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 0.8363 0.1681 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5871 ( 6996 PWs) bands (ev): -66.0947 -66.0947 -66.0944 -66.0944 -66.0941 -66.0941 -35.7294 -35.7294 -35.7278 -35.7277 -35.7261 -35.7261 -34.5222 -34.5222 -34.5196 -34.5196 -34.5169 -34.5169 -34.3947 -34.3946 -34.3936 -34.3935 -34.3925 -34.3924 0.6469 0.6476 1.1041 1.1045 1.3412 1.3422 6.0078 6.0125 6.9385 6.9503 7.0470 7.0732 7.2292 7.2410 7.7382 7.7512 7.8733 7.8968 8.0894 8.1216 8.3330 8.3779 8.4221 8.4227 8.9550 8.9754 9.1829 9.2021 9.2464 9.3757 9.4143 9.4335 9.5078 9.5910 9.6381 9.6459 9.8447 9.8602 10.0668 10.0778 10.4473 10.5144 10.5889 10.6092 10.6312 10.6399 10.7937 10.8266 11.2419 11.3226 11.6386 11.7015 11.7929 11.7954 12.3426 12.3499 12.4155 12.4589 12.4977 12.5070 12.5457 12.5547 12.6689 12.7141 12.7234 12.7282 12.9207 12.9271 12.9425 12.9738 12.9974 13.0200 13.5528 13.5558 13.6599 13.7377 13.8082 13.8548 14.1262 14.1420 14.4565 14.4683 15.0045 15.0257 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 0.9989 0.9978 0.9969 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8807 ( 6996 PWs) bands (ev): -66.0946 -66.0946 -66.0943 -66.0943 -66.0941 -66.0941 -35.7296 -35.7296 -35.7280 -35.7280 -35.7263 -35.7263 -34.5225 -34.5225 -34.5198 -34.5198 -34.5172 -34.5172 -34.3950 -34.3950 -34.3939 -34.3939 -34.3928 -34.3928 0.8120 0.8120 1.3071 1.3071 1.4633 1.4633 5.8181 5.8181 6.6789 6.6789 6.8894 6.8894 7.4714 7.4714 7.8142 7.8142 7.8836 7.8836 8.0285 8.0285 8.3709 8.3709 8.4563 8.4563 9.1582 9.1582 9.2911 9.2911 9.3899 9.3899 9.5519 9.5519 9.6478 9.6478 9.7702 9.7702 9.8502 9.8502 10.0296 10.0296 10.3808 10.3808 10.4189 10.4189 10.5726 10.5726 10.6142 10.6142 10.8180 10.8180 10.9470 10.9470 11.7389 11.7389 12.3573 12.3573 12.5667 12.5667 12.6099 12.6099 12.6565 12.6565 12.7172 12.7172 12.7480 12.7480 12.8647 12.8647 12.8659 12.8659 12.9349 12.9349 13.6658 13.6658 13.6683 13.6683 14.0735 14.0735 14.2165 14.2165 14.8396 14.8396 14.9875 14.9875 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 0.9986 0.9986 0.9870 0.9870 0.0141 0.0141 0.0129 0.0129 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7015 PWs) bands (ev): -66.0948 -66.0948 -66.0945 -66.0945 -66.0942 -66.0942 -35.7288 -35.7288 -35.7271 -35.7271 -35.7254 -35.7254 -34.5215 -34.5215 -34.5189 -34.5189 -34.5162 -34.5162 -34.3936 -34.3936 -34.3925 -34.3925 -34.3914 -34.3914 0.1860 0.1860 0.7156 0.7156 0.9449 0.9449 6.3933 6.3933 6.5501 6.5501 6.8291 6.8291 7.0827 7.0827 7.8495 7.8495 7.9587 7.9587 8.3112 8.3112 8.4125 8.4125 8.7458 8.7458 8.9458 8.9458 9.2615 9.2615 9.4398 9.4398 9.5467 9.5467 9.6285 9.6285 9.8287 9.8287 9.9074 9.9074 10.1274 10.1274 10.4456 10.4456 11.0385 11.0385 11.1383 11.1383 11.5117 11.5117 11.7503 11.7503 11.9224 11.9224 11.9562 11.9562 12.0144 12.0144 12.1117 12.1117 12.3238 12.3238 12.4609 12.4609 12.8596 12.8596 12.8914 12.8914 12.9011 12.9011 12.9129 12.9129 13.0158 13.0158 13.3639 13.3639 14.0485 14.0485 14.0703 14.0703 14.5008 14.5008 15.0376 15.0376 15.2464 15.2464 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 0.0202 0.0202 0.0020 0.0020 0.0010 0.0010 0.0004 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 k = 0.2500 0.4330 0.2936 ( 7011 PWs) bands (ev): -66.0948 -66.0948 -66.0945 -66.0945 -66.0942 -66.0942 -35.7290 -35.7290 -35.7273 -35.7273 -35.7256 -35.7256 -34.5218 -34.5217 -34.5191 -34.5191 -34.5164 -34.5164 -34.3940 -34.3940 -34.3929 -34.3928 -34.3918 -34.3918 0.3279 0.3284 0.8403 0.8408 1.0638 1.0639 6.3407 6.3446 6.7134 6.7201 6.8370 6.8438 7.1783 7.1962 7.9034 7.9312 7.9687 8.0108 8.2977 8.3400 8.3886 8.4114 8.4814 8.5756 8.7026 8.7415 9.1310 9.2280 9.3374 9.3773 9.4697 9.5195 9.6677 9.6869 9.7648 9.7682 9.8486 9.9017 10.1016 10.1188 10.4652 10.4694 10.6732 10.6938 10.6986 10.7580 11.6157 11.6304 11.8215 11.8358 11.8689 11.8736 11.9968 12.0135 12.0794 12.0858 12.2023 12.2044 12.3063 12.3310 12.4024 12.4218 12.7478 12.7536 12.7658 12.8095 12.9728 12.9845 13.0145 13.0321 13.1336 13.1380 13.4399 13.4657 13.7642 13.7682 13.9532 13.9845 14.0309 14.0484 14.5227 14.5598 14.7107 14.7220 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 0.9871 0.9803 0.9533 0.4510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5871 ( 6992 PWs) bands (ev): -66.0947 -66.0947 -66.0944 -66.0944 -66.0941 -66.0941 -35.7294 -35.7294 -35.7278 -35.7277 -35.7261 -35.7261 -34.5222 -34.5222 -34.5196 -34.5196 -34.5169 -34.5169 -34.3947 -34.3947 -34.3936 -34.3935 -34.3925 -34.3925 0.6399 0.6404 1.1255 1.1260 1.3283 1.3285 5.9947 5.9966 6.9203 6.9256 6.9452 6.9636 7.4334 7.4387 7.7648 7.7658 7.8378 7.8533 8.0851 8.1116 8.2511 8.2562 8.4626 8.4718 8.8696 8.8788 9.2180 9.3354 9.3444 9.4168 9.4915 9.5041 9.5676 9.5946 9.7544 9.7657 9.9148 9.9429 10.0646 10.0709 10.2192 10.2295 10.3056 10.3634 10.6291 10.6428 10.8620 10.8862 11.4122 11.4567 11.5672 11.5929 11.7767 11.7984 12.3602 12.3655 12.4390 12.4464 12.4832 12.4945 12.5141 12.5310 12.6742 12.6821 12.6984 12.7447 12.8964 12.9150 12.9662 12.9868 13.0058 13.0108 13.5652 13.5680 13.6140 13.6336 13.8789 13.8981 14.2287 14.2642 14.5613 14.5875 14.9601 14.9608 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 0.9999 0.9999 0.9997 0.9897 0.0014 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 k = 0.2500 0.4330-0.8807 ( 6968 PWs) bands (ev): -66.0946 -66.0946 -66.0943 -66.0943 -66.0941 -66.0941 -35.7296 -35.7296 -35.7280 -35.7280 -35.7263 -35.7263 -34.5224 -34.5224 -34.5198 -34.5198 -34.5172 -34.5172 -34.3950 -34.3950 -34.3939 -34.3939 -34.3928 -34.3928 0.8120 0.8120 1.2945 1.2945 1.4779 1.4779 5.8014 5.8014 6.6727 6.6727 6.9038 6.9038 7.5944 7.5944 7.7923 7.7923 7.8452 7.8452 7.9210 7.9210 8.2966 8.2966 8.4269 8.4269 9.2909 9.2909 9.3638 9.3638 9.4915 9.4915 9.5884 9.5884 9.7155 9.7155 9.7517 9.7517 9.9215 9.9215 10.0127 10.0127 10.1468 10.1468 10.4270 10.4270 10.4853 10.4853 10.6672 10.6672 10.8279 10.8279 10.8819 10.8819 11.7123 11.7123 12.4250 12.4250 12.5523 12.5523 12.6305 12.6305 12.6691 12.6691 12.7030 12.7030 12.7455 12.7455 12.8253 12.8253 12.8759 12.8759 12.9069 12.9069 13.7095 13.7095 13.7728 13.7728 13.9517 13.9517 14.2944 14.2944 14.3086 14.3086 15.3012 15.3012 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 0.9995 0.9995 0.9891 0.9891 0.2043 0.2043 0.0062 0.0062 0.0006 0.0006 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 12.8068 ev ! total energy = -895.12428849 Ry Harris-Foulkes estimate = -895.12428833 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -364.06869901 Ry hartree contribution = 241.88592138 Ry xc contribution = -173.95114114 Ry ewald contribution = -598.98976127 Ry smearing contrib. (-TS) = -0.00060845 Ry convergence has been achieved in 17 iterations Writing output data file MnAsPd.save init_run : 10.87s CPU 19.03s WALL ( 1 calls) electrons : 339.44s CPU 345.89s WALL ( 1 calls) Called by init_run: wfcinit : 5.20s CPU 6.44s WALL ( 1 calls) potinit : 0.69s CPU 2.24s WALL ( 1 calls) Called by electrons: c_bands : 241.83s CPU 245.46s WALL ( 17 calls) sum_band : 72.42s CPU 73.06s WALL ( 17 calls) v_of_rho : 1.12s CPU 1.89s WALL ( 18 calls) v_h : 0.16s CPU 0.19s WALL ( 18 calls) v_xc : 0.95s CPU 1.36s WALL ( 18 calls) newd : 24.35s CPU 24.72s WALL ( 18 calls) mix_rho : 0.80s CPU 1.61s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.48s WALL ( 560 calls) cegterg : 234.75s CPU 238.17s WALL ( 272 calls) Called by sum_band: sum_band:bec : 3.70s CPU 3.81s WALL ( 272 calls) addusdens : 11.11s CPU 11.15s WALL ( 17 calls) Called by *egterg: h_psi : 113.56s CPU 115.57s WALL ( 1057 calls) s_psi : 15.31s CPU 15.40s WALL ( 1057 calls) g_psi : 0.21s CPU 0.17s WALL ( 769 calls) cdiaghg : 68.56s CPU 68.53s WALL ( 1041 calls) cegterg:over : 17.51s CPU 17.44s WALL ( 769 calls) cegterg:upda : 4.70s CPU 4.81s WALL ( 769 calls) cegterg:last : 2.78s CPU 2.81s WALL ( 272 calls) Called by h_psi: h_psi:vloc : 84.60s CPU 85.53s WALL ( 1057 calls) h_psi:vnl : 28.76s CPU 29.77s WALL ( 1057 calls) add_vuspsi : 11.80s CPU 12.35s WALL ( 1057 calls) General routines calbec : 23.79s CPU 24.13s WALL ( 1329 calls) fft : 2.14s CPU 3.81s WALL ( 542 calls) ffts : 0.10s CPU 0.15s WALL ( 140 calls) fftw : 88.64s CPU 89.42s WALL ( 342748 calls) interpolate : 0.57s CPU 0.64s WALL ( 140 calls) Parallel routines fft_scatter : 57.73s CPU 58.41s WALL ( 343430 calls) PWSCF : 6m 0.59s CPU 6m38.27s WALL This run was terminated on: 22:49:25 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=