Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:32:20 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 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 68 41 11 2442 1154 177 Max 69 42 12 2446 1174 183 Sum 2455 1497 431 87985 41789 6521 bravais-lattice index = 14 lattice parameter (alat) = 10.8149 a.u. unit-cell volume = 1222.1943 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.814902 celldm(2)= 1.039665 celldm(3)= 1.070625 celldm(4)= 0.286347 celldm(5)= 0.395063 celldm(6)= 0.258819 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.269085 1.004239 0.000000 ) a(3) = ( 0.422964 0.204052 0.962134 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.267949 -0.382783 ) b(2) = ( 0.000000 0.995779 -0.211188 ) b(3) = ( 0.000000 0.000000 1.039356 ) PseudoPot. # 1 for As read from file: /users/gautes/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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2598391), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5196782), wk = 0.0156250 k( 4) = ( 0.0000000 0.2489448 -0.0527969), wk = 0.0312500 k( 5) = ( 0.0000000 0.2489448 0.2070422), wk = 0.0312500 k( 6) = ( 0.0000000 0.2489448 -0.5724751), wk = 0.0312500 k( 7) = ( 0.0000000 0.2489448 -0.3126360), wk = 0.0312500 k( 8) = ( 0.0000000 -0.4978895 0.1055938), wk = 0.0156250 k( 9) = ( 0.0000000 -0.4978895 0.3654329), wk = 0.0312500 k( 10) = ( 0.0000000 -0.4978895 -0.4140844), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0669873 -0.0956958), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0669873 0.1641433), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0669873 -0.6153740), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0669873 -0.3555349), wk = 0.0312500 k( 15) = ( 0.2500000 0.1819575 -0.1484927), wk = 0.0312500 k( 16) = ( 0.2500000 0.1819575 0.1113464), wk = 0.0312500 k( 17) = ( 0.2500000 0.1819575 -0.6681709), wk = 0.0312500 k( 18) = ( 0.2500000 0.1819575 -0.4083318), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5648768 0.0098980), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5648768 0.2697371), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5648768 -0.5097802), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5648768 -0.2499411), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3159321 -0.0428989), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3159321 0.2169402), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3159321 -0.5625771), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3159321 -0.3027380), wk = 0.0312500 k( 27) = ( -0.5000000 0.1339746 0.1913915), wk = 0.0156250 k( 28) = ( -0.5000000 0.1339746 0.4512306), wk = 0.0312500 k( 29) = ( -0.5000000 0.1339746 -0.3282867), wk = 0.0156250 k( 30) = ( -0.5000000 0.3829194 0.1385946), wk = 0.0312500 k( 31) = ( -0.5000000 0.3829194 0.3984337), wk = 0.0312500 k( 32) = ( -0.5000000 0.3829194 -0.3810836), wk = 0.0312500 k( 33) = ( -0.5000000 0.3829194 -0.1212445), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3639149 0.2969853), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3639149 0.5568244), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3639149 -0.2226929), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 87985 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 41789 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 300, 60) NL pseudopotentials 0.35 Mb ( 150, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2446) G-vector shells 0.02 Mb ( 2418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 300, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.28 Mb ( 152, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 49.98344, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 35.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 4.3 total cpu time spent up to now is 15.6 secs total energy = -262.86354149 Ry Harris-Foulkes estimate = -262.92990523 Ry estimated scf accuracy < 0.14442523 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 2.3 total cpu time spent up to now is 20.7 secs total energy = -262.86989330 Ry Harris-Foulkes estimate = -262.90616834 Ry estimated scf accuracy < 0.06019183 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.2 total cpu time spent up to now is 26.2 secs total energy = -262.88530911 Ry Harris-Foulkes estimate = -262.89992787 Ry estimated scf accuracy < 0.03527855 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 30.8 secs total energy = -262.89179116 Ry Harris-Foulkes estimate = -262.89276626 Ry estimated scf accuracy < 0.00213493 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 5.9 total cpu time spent up to now is 37.6 secs total energy = -262.89228342 Ry Harris-Foulkes estimate = -262.89256040 Ry estimated scf accuracy < 0.00068683 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 2.2 total cpu time spent up to now is 42.3 secs total energy = -262.89242119 Ry Harris-Foulkes estimate = -262.89243993 Ry estimated scf accuracy < 0.00004482 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-08, avg # of iterations = 2.1 total cpu time spent up to now is 47.1 secs total energy = -262.89243266 Ry Harris-Foulkes estimate = -262.89243340 Ry estimated scf accuracy < 0.00000249 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 2.2 total cpu time spent up to now is 52.1 secs total energy = -262.89243334 Ry Harris-Foulkes estimate = -262.89243329 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 3.3 total cpu time spent up to now is 58.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5257 PWs) bands (ev): -26.4179 -26.4179 -26.3783 -26.3783 -9.5037 -9.5037 -9.3275 -9.3275 -8.5088 -8.5088 -8.2710 -8.2710 -8.1949 -8.1949 -8.1449 -8.1449 -6.3874 -6.3874 -4.9984 -4.9984 -3.3888 -3.3888 -1.7978 -1.7978 -0.7056 -0.7056 1.8548 1.8548 2.6496 2.6496 2.9981 2.9981 3.9582 3.9582 4.6290 4.6290 4.9976 4.9976 5.5097 5.5097 5.7342 5.7342 7.5389 7.5389 8.1051 8.1051 8.2129 8.2129 8.6386 8.6386 8.9353 8.9353 9.6398 9.6398 10.7918 10.7918 11.0124 11.0124 11.9667 11.9667 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 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2598 ( 5227 PWs) bands (ev): -26.4170 -26.4170 -26.3791 -26.3791 -9.4918 -9.4918 -9.3517 -9.3517 -8.4921 -8.4921 -8.3274 -8.3274 -8.1823 -8.1823 -8.1548 -8.1548 -6.1856 -6.1856 -5.1337 -5.1337 -3.5578 -3.5578 -1.7797 -1.7797 -0.3825 -0.3825 1.3991 1.3991 2.9663 2.9663 3.2085 3.2085 3.8315 3.8315 4.8493 4.8493 5.1275 5.1275 5.3680 5.3680 5.9722 5.9722 7.2895 7.2895 7.5778 7.5778 7.9988 7.9988 8.6226 8.6226 8.9999 8.9999 9.3240 9.3240 10.7606 10.7606 11.4141 11.4141 11.5716 11.5716 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5197 ( 5208 PWs) bands (ev): -26.4160 -26.4160 -26.3800 -26.3800 -9.4754 -9.4754 -9.3803 -9.3803 -8.4655 -8.4655 -8.3852 -8.3852 -8.1706 -8.1706 -8.1671 -8.1671 -5.9132 -5.9132 -5.3428 -5.3428 -3.7027 -3.7027 -1.7646 -1.7646 -0.0962 -0.0962 1.1914 1.1914 2.8782 2.8782 3.4116 3.4116 4.2322 4.2322 4.4405 4.4405 5.5877 5.5877 5.6755 5.6755 6.2374 6.2374 6.2748 6.2748 6.9543 6.9543 7.9786 7.9786 8.4039 8.4039 9.2370 9.2370 10.0615 10.0615 10.6987 10.6987 11.0245 11.0245 11.0732 11.0732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2489-0.0528 ( 5222 PWs) bands (ev): -26.4172 -26.4172 -26.3789 -26.3789 -9.4900 -9.4900 -9.3555 -9.3555 -8.4904 -8.4904 -8.3342 -8.3342 -8.1902 -8.1902 -8.1586 -8.1586 -6.1285 -6.1285 -5.1087 -5.1087 -3.8286 -3.8286 -1.2305 -1.2305 -0.6191 -0.6191 1.1678 1.1678 3.0948 3.0948 3.5826 3.5826 3.7558 3.7558 4.6274 4.6274 4.9781 4.9781 5.4248 5.4248 5.9459 5.9459 7.2301 7.2301 7.4314 7.4314 8.5442 8.5442 8.6981 8.6981 8.8542 8.8542 9.5829 9.5829 10.1862 10.1862 10.9510 10.9510 11.7697 11.7697 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 0.7892 0.7892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2489 0.2070 ( 5212 PWs) bands (ev): -26.4170 -26.4170 -26.3790 -26.3790 -9.5051 -9.5051 -9.3473 -9.3473 -8.5130 -8.5130 -8.3066 -8.3066 -8.1888 -8.1888 -8.1710 -8.1710 -6.0254 -6.0254 -5.1360 -5.1360 -4.0452 -4.0452 -1.1917 -1.1917 -0.4618 -0.4618 1.5903 1.5903 2.7646 2.7646 3.3349 3.3349 3.8439 3.8439 4.4554 4.4554 5.1907 5.1907 5.5898 5.5898 6.1964 6.1964 7.0629 7.0629 7.2525 7.2525 8.0598 8.0598 8.7287 8.7287 9.2644 9.2644 9.6715 9.6715 10.1001 10.1001 10.9236 10.9237 11.5383 11.5383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2489-0.5725 ( 5214 PWs) bands (ev): -26.4161 -26.4161 -26.3799 -26.3799 -9.4931 -9.4931 -9.3710 -9.3710 -8.4978 -8.4978 -8.3535 -8.3535 -8.2040 -8.2040 -8.1530 -8.1530 -5.7566 -5.7566 -5.2639 -5.2639 -4.2628 -4.2628 -1.2155 -1.2155 -0.0298 -0.0298 1.0324 1.0324 2.9778 2.9778 3.5238 3.5238 3.9900 3.9900 4.9328 4.9328 5.2376 5.2376 5.7543 5.7543 5.9301 5.9301 6.6043 6.6043 7.1941 7.1941 7.5828 7.5828 8.2662 8.2662 9.1898 9.1898 9.5290 9.5290 10.1147 10.1147 11.0599 11.0599 11.3607 11.3607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2489-0.3126 ( 5202 PWs) bands (ev): -26.4162 -26.4162 -26.3798 -26.3798 -9.4734 -9.4734 -9.3837 -9.3837 -8.4623 -8.4623 -8.3911 -8.3911 -8.2040 -8.2040 -8.1459 -8.1459 -5.9156 -5.9156 -5.1836 -5.1836 -4.0658 -4.0658 -1.2312 -1.2312 -0.1391 -0.1391 0.6822 0.6822 3.0740 3.0740 3.5496 3.5496 4.4578 4.4578 4.8018 4.8018 5.1308 5.1308 5.6465 5.6465 5.8391 5.8391 6.7674 6.7674 6.8778 6.8778 7.9517 7.9517 8.3543 8.3543 9.0335 9.0335 9.3358 9.3358 10.0621 10.0621 11.4584 11.4584 11.8358 11.8358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4979 0.1056 ( 5220 PWs) bands (ev): -26.4164 -26.4164 -26.3796 -26.3796 -9.4702 -9.4702 -9.3897 -9.3897 -8.4557 -8.4557 -8.4048 -8.4048 -8.1868 -8.1868 -8.1728 -8.1728 -5.6126 -5.6126 -5.5061 -5.5061 -4.1163 -4.1163 -0.9884 -0.9884 -0.0178 -0.0178 0.4324 0.4324 3.0726 3.0726 3.6549 3.6549 4.4265 4.4265 4.7511 4.7511 5.4771 5.4771 5.5157 5.5157 5.7247 5.7247 5.9570 5.9570 7.1282 7.1282 7.8808 7.8808 9.1849 9.1849 9.4487 9.4487 9.7104 9.7104 10.3638 10.3638 10.7216 10.7216 11.3151 11.3151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4979 0.3654 ( 5212 PWs) bands (ev): -26.4163 -26.4163 -26.3797 -26.3797 -9.4912 -9.4912 -9.3751 -9.3751 -8.4961 -8.4961 -8.3618 -8.3618 -8.2063 -8.2063 -8.1593 -8.1593 -5.5149 -5.5149 -5.4325 -5.4325 -4.4289 -4.4289 -0.7454 -0.7454 -0.1906 -0.1906 0.7230 0.7230 2.9924 2.9924 3.7045 3.7045 4.3385 4.3385 5.0525 5.0525 5.1430 5.1430 5.4805 5.4805 5.5515 5.5515 6.8483 6.8483 7.0754 7.0754 7.4810 7.4810 8.5052 8.5052 9.0558 9.0558 9.4983 9.4983 10.2011 10.2011 10.7466 10.7466 11.7418 11.7418 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4979-0.4141 ( 5216 PWs) bands (ev): -26.4161 -26.4161 -26.3798 -26.3798 -9.5062 -9.5062 -9.3670 -9.3670 -8.5150 -8.5150 -8.3477 -8.3477 -8.2063 -8.2063 -8.1577 -8.1577 -5.4394 -5.4394 -5.1923 -5.1923 -4.8639 -4.8639 -0.5258 -0.5258 -0.2917 -0.2917 0.9874 0.9874 2.8904 2.8904 3.4523 3.4523 4.7992 4.7992 5.1543 5.1543 5.2533 5.2533 5.3630 5.3630 5.5784 5.5784 6.1465 6.1465 7.3198 7.3198 7.7184 7.7184 8.7033 8.7033 8.8149 8.8149 9.0709 9.0709 10.0066 10.0066 10.2255 10.2255 11.5199 11.5199 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 0.9854 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0670-0.0957 ( 5237 PWs) bands (ev): -26.4152 -26.4152 -26.3809 -26.3809 -9.4916 -9.4916 -9.3487 -9.3487 -8.4887 -8.4887 -8.3046 -8.3046 -8.1947 -8.1947 -8.1636 -8.1636 -6.1862 -6.1862 -5.1570 -5.1570 -3.5296 -3.5296 -1.8410 -1.8410 -0.4753 -0.4753 1.4238 1.4238 2.8978 2.8978 3.4437 3.4437 4.0093 4.0093 4.6695 4.6695 4.9131 4.9131 5.7254 5.7254 6.0887 6.0887 7.2268 7.2268 7.5861 7.5861 7.8546 7.8546 8.5205 8.5205 8.9766 8.9766 9.9969 9.9969 10.5797 10.5797 11.4824 11.4824 11.9480 11.9480 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0670 0.1641 ( 5231 PWs) bands (ev): -26.4145 -26.4145 -26.3816 -26.3816 -9.4776 -9.4776 -9.3700 -9.3700 -8.4652 -8.4652 -8.3545 -8.3545 -8.2023 -8.2023 -8.1356 -8.1356 -6.1233 -6.1233 -5.2047 -5.2047 -3.3897 -3.3897 -2.1229 -2.1229 -0.3098 -0.3098 1.0089 1.0089 2.9954 2.9954 3.8049 3.8049 3.9549 3.9549 4.8446 4.8446 5.3136 5.3136 5.5705 5.5705 6.1297 6.1297 6.8014 6.8014 7.7922 7.7922 8.3013 8.3013 8.5746 8.5746 8.8665 8.8665 9.3757 9.3757 10.6185 10.6185 11.2206 11.2206 11.5270 11.5270 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 0.6035 0.6035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0670-0.6154 ( 5224 PWs) bands (ev): -26.4135 -26.4135 -26.3826 -26.3826 -9.4872 -9.4872 -9.3778 -9.3778 -8.4802 -8.4802 -8.3555 -8.3555 -8.1953 -8.1953 -8.1361 -8.1361 -5.9099 -5.9099 -5.3367 -5.3367 -3.5815 -3.5815 -2.2396 -2.2396 0.2955 0.2955 0.9343 0.9343 3.0987 3.0987 3.5758 3.5758 3.7900 3.7900 4.5456 4.5456 5.4820 5.4820 5.7181 5.7181 6.2924 6.2924 7.0716 7.0716 7.2608 7.2608 8.1316 8.1316 8.5965 8.5965 9.0349 9.0349 9.7736 9.7736 10.5505 10.5505 11.0005 11.0005 11.5821 11.5821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0670-0.3555 ( 5211 PWs) bands (ev): -26.4142 -26.4142 -26.3818 -26.3818 -9.4999 -9.4999 -9.3579 -9.3579 -8.4984 -8.4984 -8.3153 -8.3153 -8.1910 -8.1910 -8.1576 -8.1576 -5.9855 -5.9855 -5.2803 -5.2803 -3.6963 -3.6963 -2.0225 -2.0225 0.1182 0.1182 1.4104 1.4104 2.9023 2.9023 3.3087 3.3087 3.9882 3.9882 4.3573 4.3573 5.1388 5.1388 5.6261 5.6261 6.2171 6.2171 6.8396 6.8396 7.4507 7.4507 8.0872 8.0872 8.9346 8.9346 9.4956 9.4956 10.2264 10.2264 10.4996 10.4996 10.9950 10.9950 11.2520 11.2520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1820-0.1485 ( 5231 PWs) bands (ev): -26.4150 -26.4150 -26.3810 -26.3810 -9.4934 -9.4934 -9.3634 -9.3634 -8.4859 -8.4859 -8.3394 -8.3394 -8.1884 -8.1884 -8.1641 -8.1641 -6.0235 -6.0235 -5.0884 -5.0884 -4.0326 -4.0326 -1.3164 -1.3164 -0.6783 -0.6783 1.5334 1.5334 3.2387 3.2387 3.5015 3.5015 3.7953 3.7953 4.6865 4.6865 4.9126 4.9126 5.2997 5.2997 6.0988 6.0988 7.0947 7.0947 7.8508 7.8508 8.1040 8.1040 8.6842 8.6842 9.4700 9.4700 9.5913 9.5913 9.9086 9.9086 11.3296 11.3296 11.5176 11.5177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1820 0.1113 ( 5217 PWs) bands (ev): -26.4149 -26.4149 -26.3811 -26.3811 -9.4905 -9.4905 -9.3613 -9.3613 -8.4842 -8.4842 -8.3325 -8.3325 -8.2027 -8.2027 -8.1624 -8.1624 -6.0381 -6.0381 -5.1429 -5.1429 -3.8688 -3.8688 -1.4889 -1.4889 -0.6840 -0.6840 1.3694 1.3694 3.0323 3.0323 3.5725 3.5725 4.1799 4.1799 4.7584 4.7584 4.9479 4.9479 5.5291 5.5291 6.1542 6.1542 7.3947 7.3947 7.6486 7.6486 8.2319 8.2319 8.9394 8.9394 9.2377 9.2377 9.3790 9.3790 10.0024 10.0024 10.9503 10.9503 11.5057 11.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1820-0.6682 ( 5217 PWs) bands (ev): -26.4140 -26.4140 -26.3819 -26.3819 -9.4784 -9.4784 -9.3852 -9.3852 -8.4739 -8.4739 -8.3750 -8.3750 -8.2096 -8.2096 -8.1477 -8.1477 -5.8051 -5.8051 -5.2727 -5.2727 -4.0287 -4.0287 -1.6645 -1.6645 -0.0018 -0.0018 0.7957 0.7957 3.2950 3.2950 3.4294 3.4294 4.0196 4.0196 5.2562 5.2562 5.6548 5.6548 5.7168 5.7168 6.1514 6.1514 6.5928 6.5928 7.2002 7.2002 8.1164 8.1164 8.4366 8.4366 8.9999 8.9999 9.7052 9.7052 10.2148 10.2148 11.1230 11.1230 11.2206 11.2206 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1820-0.4083 ( 5228 PWs) bands (ev): -26.4140 -26.4140 -26.3819 -26.3819 -9.4821 -9.4821 -9.3863 -9.3863 -8.4769 -8.4769 -8.3787 -8.3787 -8.1984 -8.1984 -8.1487 -8.1487 -5.7903 -5.7903 -5.2125 -5.2125 -4.1883 -4.1883 -1.5454 -1.5454 0.0696 0.0696 0.8636 0.8636 3.3602 3.3602 3.7319 3.7319 4.0574 4.0574 4.4559 4.4559 5.4196 5.4196 5.5746 5.5746 5.8651 5.8651 6.5968 6.5968 7.5643 7.5643 8.0809 8.0809 8.5097 8.5097 9.1513 9.1513 9.7603 9.7603 10.2482 10.2482 10.8769 10.8769 11.2744 11.2744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5649 0.0099 ( 5224 PWs) bands (ev): -26.4142 -26.4142 -26.3816 -26.3816 -9.4776 -9.4776 -9.3942 -9.3942 -8.4671 -8.4671 -8.3964 -8.3964 -8.2012 -8.2012 -8.1521 -8.1521 -5.5488 -5.5488 -5.3867 -5.3867 -4.3731 -4.3731 -1.0597 -1.0597 -0.3327 -0.3327 0.8945 0.8945 3.3203 3.3203 3.9991 3.9991 4.5090 4.5090 4.6547 4.6547 4.7817 4.7817 5.3621 5.3621 5.8234 5.8234 6.4651 6.4651 7.3898 7.3898 8.2940 8.2940 8.4592 8.4592 9.0087 9.0087 9.8438 9.8438 10.2360 10.2360 10.7381 10.7381 11.4028 11.4028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5649 0.2697 ( 5230 PWs) bands (ev): -26.4141 -26.4141 -26.3817 -26.3817 -9.4952 -9.4952 -9.3766 -9.3766 -8.4869 -8.4869 -8.3587 -8.3587 -8.2099 -8.2099 -8.1487 -8.1487 -5.6232 -5.6232 -5.4138 -5.4138 -4.1968 -4.1968 -1.4073 -1.4073 -0.3255 -0.3255 1.3763 1.3763 2.9999 2.9999 3.8785 3.8785 4.3155 4.3155 4.6195 4.6195 4.7990 4.7990 5.3986 5.3986 5.7392 5.7392 7.2870 7.2870 7.7712 7.7712 8.4781 8.4781 8.8942 8.8942 9.2305 9.2305 9.4773 9.4773 10.0475 10.0475 10.6272 10.6272 11.0303 11.0303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1660 0.1660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5649-0.5098 ( 5222 PWs) bands (ev): -26.4139 -26.4139 -26.3819 -26.3819 -9.4939 -9.4939 -9.3777 -9.3777 -8.4956 -8.4956 -8.3529 -8.3529 -8.2291 -8.2291 -8.1488 -8.1488 -5.4795 -5.4795 -5.3591 -5.3591 -4.5207 -4.5207 -1.0750 -1.0750 -0.2615 -0.2615 0.8555 0.8555 3.3341 3.3341 3.6770 3.6770 4.5331 4.5331 4.8543 4.8543 5.3976 5.3976 5.5411 5.5411 5.8941 5.8941 6.7014 6.7014 7.2767 7.2767 8.1419 8.1419 8.4794 8.4794 9.0567 9.0567 9.2683 9.2683 10.0071 10.0071 10.6797 10.6797 10.8726 10.8726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5649-0.2499 ( 5213 PWs) bands (ev): -26.4140 -26.4140 -26.3818 -26.3818 -9.4782 -9.4782 -9.3932 -9.3932 -8.4845 -8.4845 -8.3794 -8.3794 -8.2264 -8.2264 -8.1485 -8.1485 -5.4483 -5.4483 -5.2138 -5.2138 -4.7512 -4.7512 -0.6727 -0.6727 -0.1412 -0.1412 0.2440 0.2440 3.4677 3.4677 4.2597 4.2597 4.4559 4.4559 4.8098 4.8098 5.5191 5.5191 5.7024 5.7024 5.8682 5.8682 6.0281 6.0281 6.4261 6.4261 8.1321 8.1321 8.2027 8.2027 8.7509 8.7509 9.7315 9.7315 10.3759 10.3759 10.7107 10.7107 11.0639 11.0639 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3159-0.0429 ( 5214 PWs) bands (ev): -26.4145 -26.4145 -26.3815 -26.3815 -9.4774 -9.4774 -9.3777 -9.3777 -8.4739 -8.4739 -8.3618 -8.3618 -8.2116 -8.2116 -8.1461 -8.1461 -5.9073 -5.9073 -5.2540 -5.2540 -3.9805 -3.9805 -1.4730 -1.4730 -0.0092 -0.0092 0.6868 0.6868 3.3538 3.3538 3.5272 3.5272 4.0591 4.0591 4.5539 4.5539 5.6490 5.6490 5.7410 5.7410 6.0792 6.0792 6.3841 6.3841 7.4205 7.4205 7.6340 7.6340 8.4651 8.4651 9.1616 9.1616 9.5736 9.5736 10.1669 10.1669 11.4226 11.4226 11.7222 11.7222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3159 0.2169 ( 5221 PWs) bands (ev): -26.4137 -26.4137 -26.3823 -26.3823 -9.4830 -9.4830 -9.3842 -9.3842 -8.4705 -8.4705 -8.3703 -8.3703 -8.2129 -8.2129 -8.1276 -8.1276 -5.8636 -5.8636 -5.2949 -5.2949 -3.8707 -3.8707 -1.8981 -1.8981 0.4764 0.4764 0.5445 0.5445 3.2475 3.2475 3.5700 3.5700 4.3522 4.3522 4.4718 4.4718 4.8246 4.8246 5.7762 5.7762 6.2095 6.2095 6.8836 6.8836 7.7364 7.7364 8.1293 8.1293 8.5977 8.5977 9.1442 9.1442 9.6137 9.6137 9.9377 9.9377 11.0650 11.0650 11.3464 11.3464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3159-0.5626 ( 5215 PWs) bands (ev): -26.4134 -26.4134 -26.3825 -26.3825 -9.5015 -9.5015 -9.3708 -9.3708 -8.5003 -8.5003 -8.3324 -8.3324 -8.2205 -8.2205 -8.1362 -8.1362 -5.7337 -5.7337 -5.2984 -5.2984 -4.1819 -4.1819 -1.7113 -1.7113 0.4208 0.4208 0.8606 0.8606 3.0615 3.0615 3.7310 3.7310 4.0247 4.0247 4.5432 4.5432 5.1886 5.1886 5.6591 5.6591 6.0809 6.0809 6.9608 6.9608 7.6238 7.6238 8.1969 8.1969 8.5292 8.5292 8.9297 8.9297 9.3518 9.3518 10.1726 10.1726 10.8422 10.8422 11.4502 11.4502 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 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3159-0.3027 ( 5204 PWs) bands (ev): -26.4142 -26.4142 -26.3817 -26.3817 -9.4954 -9.4954 -9.3650 -9.3650 -8.5032 -8.5032 -8.3200 -8.3200 -8.2243 -8.2243 -8.1543 -8.1543 -5.7740 -5.7740 -5.2695 -5.2695 -4.2526 -4.2526 -1.3097 -1.3097 0.0889 0.0889 0.7883 0.7883 3.1194 3.1194 3.6960 3.6960 4.2792 4.2792 4.7924 4.7924 5.0900 5.0900 5.4876 5.4876 6.0478 6.0478 6.6716 6.6716 7.3159 7.3159 7.7949 7.7949 8.6166 8.6166 8.7909 8.7909 9.7506 9.7506 10.3312 10.3312 10.9036 10.9036 11.4458 11.4458 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1340 0.1914 ( 5210 PWs) bands (ev): -26.4121 -26.4121 -26.3839 -26.3839 -9.4757 -9.4757 -9.3738 -9.3738 -8.4584 -8.4584 -8.3511 -8.3511 -8.2065 -8.2065 -8.1623 -8.1623 -5.8868 -5.8868 -5.4228 -5.4228 -3.6493 -3.6493 -1.8895 -1.8895 -0.1400 -0.1400 0.9507 0.9507 2.8641 2.8641 4.2013 4.2013 4.5179 4.5179 4.5998 4.5998 4.8092 4.8092 5.7231 5.7231 6.1020 6.1020 6.8919 6.8919 7.1234 7.1234 8.1077 8.1077 8.1330 8.1330 9.2160 9.2160 10.4404 10.4404 10.4741 10.4741 11.0478 11.0478 11.3442 11.3442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1340 0.4512 ( 5221 PWs) bands (ev): -26.4112 -26.4112 -26.3848 -26.3848 -9.4865 -9.4865 -9.3754 -9.3754 -8.4740 -8.4740 -8.3430 -8.3430 -8.2062 -8.2062 -8.1390 -8.1390 -5.8968 -5.8968 -5.3711 -5.3711 -3.5744 -3.5744 -2.2629 -2.2629 0.2448 0.2448 0.8264 0.8264 2.9564 2.9564 3.8363 3.8363 4.1034 4.1034 4.6882 4.6882 5.3506 5.3506 5.7224 5.7224 6.0117 6.0117 7.3575 7.3575 7.4626 7.4626 8.2100 8.2100 8.4814 8.4814 8.9882 8.9882 9.9141 9.9141 10.3894 10.3894 10.6249 10.6249 11.5995 11.5995 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1340-0.3283 ( 5218 PWs) bands (ev): -26.4103 -26.4103 -26.3856 -26.3856 -9.4978 -9.4978 -9.3766 -9.3766 -8.4861 -8.4861 -8.3398 -8.3398 -8.1965 -8.1965 -8.1233 -8.1233 -5.8962 -5.8962 -5.3413 -5.3413 -3.4103 -3.4103 -2.6467 -2.6467 0.5614 0.5614 0.7119 0.7119 3.2903 3.2903 3.3032 3.3032 3.8357 3.8357 5.0359 5.0359 5.3740 5.3740 5.7888 5.7888 6.0824 6.0824 7.4023 7.4023 7.6593 7.6593 8.6041 8.6041 8.7595 8.7595 9.2445 9.2445 9.5862 9.5862 10.2121 10.2121 10.3106 10.3106 11.4240 11.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3829 0.1386 ( 5225 PWs) bands (ev): -26.4119 -26.4119 -26.3840 -26.3840 -9.4803 -9.4803 -9.3863 -9.3863 -8.4644 -8.4644 -8.3762 -8.3762 -8.2055 -8.2055 -8.1500 -8.1500 -5.7426 -5.7426 -5.3015 -5.3015 -4.1689 -4.1689 -1.5214 -1.5214 -0.2370 -0.2370 1.0865 1.0865 3.3665 3.3665 4.0207 4.0207 4.0791 4.0791 4.2609 4.2609 5.3172 5.3172 5.8168 5.8168 6.0670 6.0670 6.7557 6.7557 7.3861 7.3861 7.7628 7.7628 8.3992 8.3992 9.0944 9.0944 9.9305 9.9305 10.4816 10.4816 11.0883 11.0883 11.2286 11.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3829 0.3984 ( 5219 PWs) bands (ev): -26.4117 -26.4117 -26.3841 -26.3841 -9.4770 -9.4770 -9.3831 -9.3831 -8.4645 -8.4645 -8.3610 -8.3610 -8.2256 -8.2256 -8.1517 -8.1517 -5.8072 -5.8072 -5.2539 -5.2539 -4.1094 -4.1094 -1.5247 -1.5247 -0.2467 -0.2467 0.7335 0.7335 3.2681 3.2681 3.9350 3.9350 4.4666 4.4666 4.7549 4.7549 5.2979 5.2979 5.9087 5.9087 6.2676 6.2676 6.7101 6.7101 7.1226 7.1226 7.8513 7.8513 8.6488 8.6488 9.0977 9.0977 9.7145 9.7145 10.2539 10.2539 10.4660 10.4660 11.3894 11.3894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3829-0.3811 ( 5215 PWs) bands (ev): -26.4108 -26.4108 -26.3850 -26.3850 -9.4877 -9.4877 -9.3844 -9.3844 -8.4760 -8.4760 -8.3579 -8.3579 -8.2192 -8.2192 -8.1341 -8.1341 -5.7752 -5.7752 -5.3129 -5.3129 -3.9252 -3.9252 -2.0723 -2.0723 0.3119 0.3119 0.6553 0.6553 2.9639 2.9639 3.8803 3.8803 4.6070 4.6070 4.9158 4.9158 5.1912 5.1912 5.4486 5.4486 6.2177 6.2177 7.3565 7.3565 7.6775 7.6775 8.4653 8.4653 8.8486 8.8486 8.9086 8.9086 9.5228 9.5228 10.1736 10.1736 10.3248 10.3248 11.1269 11.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8498 0.8498 0.0645 0.0645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3829-0.1212 ( 5231 PWs) bands (ev): -26.4110 -26.4110 -26.3848 -26.3848 -9.4906 -9.4906 -9.3878 -9.3878 -8.4766 -8.4766 -8.3723 -8.3723 -8.1999 -8.1999 -8.1320 -8.1320 -5.7175 -5.7175 -5.3448 -5.3448 -4.0039 -4.0039 -2.0586 -2.0586 0.2610 0.2610 1.1076 1.1076 3.1563 3.1563 3.6289 3.6289 3.9737 3.9737 4.3915 4.3915 5.5844 5.5844 5.8265 5.8265 6.1775 6.1775 6.9449 6.9449 7.8082 7.8082 8.3124 8.3124 8.5903 8.5903 8.9966 8.9966 9.4639 9.4639 10.4696 10.4696 10.7791 10.7791 11.2997 11.2997 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3639 0.2970 ( 5230 PWs) bands (ev): -26.4117 -26.4117 -26.3840 -26.3840 -9.4833 -9.4833 -9.4006 -9.4006 -8.4654 -8.4654 -8.4076 -8.4076 -8.1948 -8.1948 -8.1450 -8.1450 -5.4817 -5.4817 -5.1602 -5.1602 -4.7347 -4.7347 -0.8724 -0.8724 -0.8358 -0.8358 1.3966 1.3966 3.6456 3.6456 3.8218 3.8218 4.1569 4.1569 4.7663 4.7663 4.9410 4.9410 5.6461 5.6461 5.8747 5.8747 6.4045 6.4045 7.3372 7.3372 7.7705 7.7705 8.7591 8.7591 9.7468 9.7468 9.8177 9.8177 10.1462 10.1462 10.5499 10.5499 11.0473 11.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3639 0.5568 ( 5237 PWs) bands (ev): -26.4115 -26.4115 -26.3842 -26.3842 -9.4813 -9.4813 -9.3958 -9.3958 -8.4654 -8.4654 -8.3921 -8.3921 -8.2179 -8.2179 -8.1439 -8.1439 -5.5164 -5.5164 -5.3164 -5.3164 -4.4535 -4.4535 -1.3563 -1.3563 -0.3801 -0.3801 1.0252 1.0252 3.3818 3.3818 4.0703 4.0703 4.4482 4.4482 4.7186 4.7186 5.2018 5.2018 5.7258 5.7258 5.9000 5.9000 6.8777 6.8777 7.3137 7.3137 7.9740 7.9740 8.5622 8.5622 9.1929 9.1929 9.7478 9.7478 10.2286 10.2286 10.6929 10.6929 11.0582 11.0582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3639-0.2227 ( 5230 PWs) bands (ev): -26.4113 -26.4113 -26.3844 -26.3844 -9.4777 -9.4777 -9.3928 -9.3928 -8.4588 -8.4588 -8.3846 -8.3846 -8.2340 -8.2340 -8.1482 -8.1482 -5.4930 -5.4930 -5.4621 -5.4621 -4.2343 -4.2343 -1.5647 -1.5647 -0.1755 -0.1755 0.6719 0.6719 3.0747 3.0747 4.3623 4.3623 4.9886 4.9886 4.9889 4.9889 5.3106 5.3106 5.4137 5.4137 6.3028 6.3028 6.3765 6.3765 7.1304 7.1304 8.6637 8.6637 9.0479 9.0479 9.0703 9.0703 9.6075 9.6075 9.8927 9.8927 10.7470 10.7470 11.0610 11.0610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8722 ev ! total energy = -262.89243337 Ry Harris-Foulkes estimate = -262.89243337 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.91882779 Ry hartree contribution = 28.08193233 Ry xc contribution = -106.76903396 Ry ewald contribution = -173.28634342 Ry smearing contrib. (-TS) = -0.00016053 Ry convergence has been achieved in 9 iterations Writing output data file SrAs3.save init_run : 2.11s CPU 2.22s WALL ( 1 calls) electrons : 53.38s CPU 54.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.83s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 45.45s CPU 46.17s WALL ( 10 calls) sum_band : 7.28s CPU 7.40s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.58s CPU 0.62s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 756 calls) cegterg : 43.81s CPU 44.34s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.98s WALL ( 360 calls) addusdens : 0.47s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 29.67s CPU 30.18s WALL ( 1558 calls) s_psi : 1.37s CPU 1.46s WALL ( 1558 calls) g_psi : 0.05s CPU 0.06s WALL ( 1162 calls) cdiaghg : 9.93s CPU 10.02s WALL ( 1486 calls) cegterg:over : 1.37s CPU 1.37s WALL ( 1162 calls) cegterg:upda : 1.24s CPU 1.21s WALL ( 1162 calls) cegterg:last : 0.38s CPU 0.41s WALL ( 360 calls) cdiaghg:chol : 0.61s CPU 0.59s WALL ( 1486 calls) cdiaghg:inve : 0.37s CPU 0.35s WALL ( 1486 calls) cdiaghg:para : 0.56s CPU 0.60s WALL ( 2972 calls) Called by h_psi: h_psi:vloc : 25.99s CPU 26.37s WALL ( 1558 calls) h_psi:vnl : 3.56s CPU 3.69s WALL ( 1558 calls) add_vuspsi : 1.72s CPU 1.72s WALL ( 1558 calls) General routines calbec : 2.44s CPU 2.60s WALL ( 1918 calls) fft : 0.10s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 28.86s CPU 29.21s WALL ( 278096 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 9.64s CPU 9.83s WALL ( 278480 calls) PWSCF : 0m58.85s CPU 1m 1.42s WALL This run was terminated on: 20:33:22 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=