Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 48 13 2880 1321 203 Max 81 49 14 2886 1335 207 Sum 2905 1735 499 103811 47855 7391 bravais-lattice index = 14 lattice parameter (alat) = 10.6311 a.u. unit-cell volume = 849.6124 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 10.631110 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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. # 4 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 O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Zn 12.00 65.40900 Zn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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 [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 103811 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 47855 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 338, 98) NL pseudopotentials 0.57 Mb ( 169, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2881) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 338, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 220, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 81.98081, renormalised to 82.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 74.5 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 16.4 secs total energy = -638.11565516 Ry Harris-Foulkes estimate = -642.73540657 Ry estimated scf accuracy < 5.69803507 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-03, avg # of iterations = 4.4 total cpu time spent up to now is 25.7 secs total energy = -632.67520586 Ry Harris-Foulkes estimate = -651.69882120 Ry estimated scf accuracy < 80.22774551 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-03, avg # of iterations = 3.7 total cpu time spent up to now is 34.0 secs total energy = -641.32940066 Ry Harris-Foulkes estimate = -643.06237869 Ry estimated scf accuracy < 4.34387030 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-03, avg # of iterations = 2.0 total cpu time spent up to now is 39.2 secs total energy = -641.69677563 Ry Harris-Foulkes estimate = -641.80106557 Ry estimated scf accuracy < 0.82265360 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 3.3 total cpu time spent up to now is 45.9 secs total energy = -641.80577947 Ry Harris-Foulkes estimate = -641.90087012 Ry estimated scf accuracy < 0.33697264 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.9 secs total energy = -641.81647502 Ry Harris-Foulkes estimate = -641.83779617 Ry estimated scf accuracy < 0.06247423 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-05, avg # of iterations = 4.9 total cpu time spent up to now is 57.6 secs total energy = -641.82069611 Ry Harris-Foulkes estimate = -641.82882822 Ry estimated scf accuracy < 0.02830822 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 2.6 total cpu time spent up to now is 63.2 secs total energy = -641.82378949 Ry Harris-Foulkes estimate = -641.82585760 Ry estimated scf accuracy < 0.00687969 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-06, avg # of iterations = 6.4 total cpu time spent up to now is 70.0 secs total energy = -641.82405741 Ry Harris-Foulkes estimate = -641.82451612 Ry estimated scf accuracy < 0.00149187 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 5.1 total cpu time spent up to now is 77.1 secs total energy = -641.82437765 Ry Harris-Foulkes estimate = -641.82438272 Ry estimated scf accuracy < 0.00011657 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.6 total cpu time spent up to now is 83.3 secs total energy = -641.82436214 Ry Harris-Foulkes estimate = -641.82439640 Ry estimated scf accuracy < 0.00012763 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.1 total cpu time spent up to now is 88.0 secs total energy = -641.82436537 Ry Harris-Foulkes estimate = -641.82436858 Ry estimated scf accuracy < 0.00002504 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 3.8 total cpu time spent up to now is 95.5 secs total energy = -641.82437121 Ry Harris-Foulkes estimate = -641.82437251 Ry estimated scf accuracy < 0.00000310 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 2.9 total cpu time spent up to now is 101.1 secs total energy = -641.82437165 Ry Harris-Foulkes estimate = -641.82437168 Ry estimated scf accuracy < 0.00000065 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-10, avg # of iterations = 3.5 total cpu time spent up to now is 107.3 secs total energy = -641.82437167 Ry Harris-Foulkes estimate = -641.82437177 Ry estimated scf accuracy < 0.00000034 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 3.6 total cpu time spent up to now is 113.0 secs total energy = -641.82437164 Ry Harris-Foulkes estimate = -641.82437170 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 4.2 total cpu time spent up to now is 121.3 secs total energy = -641.82437169 Ry Harris-Foulkes estimate = -641.82437170 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 2.6 total cpu time spent up to now is 126.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5985 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7039 -26.7039 -26.7039 -26.7039 -23.1451 -23.1451 -23.0980 -23.0980 -8.2956 -8.2956 -6.8617 -6.8617 -6.7688 -6.7688 -6.7688 -6.7688 -6.6798 -6.6798 -6.6798 -6.6798 -6.0972 -6.0972 -5.9023 -5.9023 -5.0010 -5.0010 -5.0010 -5.0010 -4.7627 -4.7627 -4.7627 -4.7627 3.1233 3.1233 3.8103 3.8103 3.8103 3.8103 4.7076 4.7076 4.7076 4.7076 4.7689 4.7689 5.7735 5.7735 6.0812 6.0812 6.0812 6.0812 7.3407 7.3407 7.3407 7.3407 7.4986 7.4986 8.6352 8.6352 8.6352 8.6352 8.6515 8.6515 9.1182 9.1182 9.2050 9.2050 9.2050 9.2050 9.2821 9.2821 9.2821 9.2821 9.8087 9.8087 9.8276 9.8276 9.8276 9.8276 11.1329 11.1329 11.1329 11.1329 11.5374 11.5374 14.5760 14.5760 15.0643 15.0643 15.0643 15.0643 15.6777 15.6777 15.6777 15.6777 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 0.0061 0.0061 0.0061 0.0061 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 0.2449 ( 6036 PWs) bands (ev): -65.3261 -65.3261 -36.5980 -36.5980 -26.7042 -26.7042 -26.7040 -26.7040 -23.1398 -23.1398 -23.1021 -23.1021 -8.2719 -8.2719 -7.0595 -7.0595 -6.9377 -6.9377 -6.8847 -6.8847 -6.6757 -6.6757 -6.6176 -6.6176 -5.9434 -5.9434 -5.8329 -5.8329 -4.9321 -4.9321 -4.8472 -4.8472 -4.7383 -4.7383 -4.7038 -4.7038 3.4390 3.4390 3.9253 3.9253 3.9417 3.9417 4.6848 4.6848 4.7450 4.7450 4.8059 4.8059 5.5320 5.5320 5.7783 5.7783 5.8318 5.8318 7.1757 7.1757 7.2272 7.2272 7.3440 7.3440 8.4916 8.4916 8.5070 8.5070 8.6226 8.6226 8.6731 8.6731 8.6898 8.6898 8.7258 8.7258 9.5408 9.5408 9.5683 9.5683 9.7155 9.7155 10.0926 10.0926 10.1604 10.1604 11.2084 11.2084 11.2554 11.2554 11.6406 11.6406 15.1873 15.1873 15.2561 15.2561 15.2592 15.2592 15.5321 15.5321 15.5420 15.5420 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 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 0.4899 ( 6026 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7046 -26.7046 -26.7040 -26.7040 -23.1271 -23.1271 -23.1128 -23.1128 -8.1920 -8.1920 -7.4322 -7.4322 -7.0494 -7.0494 -6.9950 -6.9950 -6.7031 -6.7031 -6.5908 -6.5908 -5.7739 -5.7739 -5.7273 -5.7273 -4.8006 -4.8006 -4.7216 -4.7216 -4.6370 -4.6370 -4.5923 -4.5923 4.0916 4.0916 4.2387 4.2387 4.2542 4.2542 4.7214 4.7214 4.8226 4.8226 4.9003 4.9003 4.9911 4.9911 5.2858 5.2858 5.3397 5.3397 6.7571 6.7571 6.8390 6.8390 6.9366 6.9366 8.0863 8.0863 8.3655 8.3655 8.4041 8.4041 8.5748 8.5748 8.6055 8.6055 8.9231 8.9231 9.0655 9.0655 9.1235 9.1235 9.4836 9.4836 10.8640 10.8640 10.9747 10.9747 11.2588 11.2588 11.3909 11.3909 11.7536 11.7536 14.7233 14.7233 14.7515 14.7515 15.9817 15.9817 16.3765 16.3765 16.3817 16.3817 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 0.9986 0.9986 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 0.2309-0.0816 ( 6036 PWs) bands (ev): -65.3261 -65.3261 -36.5980 -36.5980 -26.7042 -26.7042 -26.7040 -26.7040 -23.1398 -23.1398 -23.1021 -23.1021 -8.2719 -8.2719 -7.0595 -7.0595 -6.9377 -6.9377 -6.8847 -6.8847 -6.6757 -6.6757 -6.6176 -6.6176 -5.9434 -5.9434 -5.8329 -5.8329 -4.9321 -4.9321 -4.8472 -4.8472 -4.7383 -4.7383 -4.7038 -4.7038 3.4390 3.4390 3.9253 3.9253 3.9417 3.9417 4.6848 4.6848 4.7450 4.7450 4.8059 4.8059 5.5320 5.5320 5.7783 5.7783 5.8318 5.8318 7.1757 7.1757 7.2272 7.2272 7.3440 7.3440 8.4916 8.4916 8.5070 8.5070 8.6226 8.6226 8.6731 8.6731 8.6898 8.6898 8.7258 8.7258 9.5408 9.5408 9.5683 9.5683 9.7155 9.7155 10.0926 10.0926 10.1604 10.1604 11.2084 11.2084 11.2554 11.2554 11.6406 11.6406 15.1873 15.1873 15.2561 15.2561 15.2592 15.2592 15.5321 15.5321 15.5420 15.5420 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 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 0.2309 0.1633 ( 6018 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7043 -26.7043 -26.7040 -26.7040 -23.1385 -23.1385 -23.1029 -23.1029 -8.2898 -8.2898 -7.0058 -7.0058 -6.9637 -6.9637 -6.9427 -6.9427 -6.6921 -6.6921 -6.6690 -6.6690 -5.8856 -5.8856 -5.8249 -5.8249 -4.8728 -4.8728 -4.8329 -4.8329 -4.7489 -4.7489 -4.6634 -4.6634 3.3597 3.3597 3.8093 3.8093 4.2408 4.2408 4.5959 4.5959 4.7839 4.7839 4.8386 4.8386 5.1863 5.1863 5.8924 5.8924 6.0627 6.0627 7.2025 7.2025 7.2114 7.2114 7.3516 7.3516 8.1357 8.1357 8.3700 8.3700 8.6146 8.6146 8.6483 8.6483 9.0274 9.0274 9.0896 9.0896 9.2756 9.2756 9.3598 9.3598 9.3891 9.3891 9.7943 9.7943 10.3209 10.3209 11.2080 11.2080 11.4009 11.4009 11.7514 11.7514 14.7457 14.7457 15.4263 15.4263 15.5428 15.5428 15.6698 15.6698 15.7578 15.7578 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 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 0.2309 0.4082 ( 6012 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7046 -26.7046 -26.7041 -26.7041 -23.1297 -23.1297 -23.1100 -23.1100 -8.2692 -8.2692 -7.3173 -7.3173 -7.0609 -7.0609 -6.9851 -6.9851 -6.7012 -6.7012 -6.6414 -6.6414 -5.7618 -5.7618 -5.7303 -5.7303 -4.7659 -4.7659 -4.7185 -4.7185 -4.6498 -4.6498 -4.5791 -4.5791 3.6394 3.6394 3.9297 3.9297 4.2279 4.2279 4.5578 4.5578 4.8209 4.8209 4.9042 4.9042 5.2654 5.2654 5.6934 5.6934 5.8349 5.8349 6.9421 6.9421 7.0157 7.0157 7.1085 7.1085 7.9329 7.9329 8.2570 8.2570 8.4963 8.4963 8.5458 8.5458 8.7304 8.7304 8.7970 8.7970 8.8554 8.8554 8.9492 8.9492 9.6237 9.6237 10.0478 10.0478 10.5709 10.5709 11.3219 11.3219 11.5895 11.5895 11.9411 11.9411 14.3122 14.3122 15.3210 15.3210 16.2078 16.2078 16.2888 16.2888 16.3639 16.3639 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 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 0.2309-0.5715 ( 5996 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7046 -26.7046 -26.7041 -26.7041 -23.1210 -23.1210 -23.1179 -23.1179 -8.2177 -8.2177 -7.5043 -7.5043 -7.0876 -7.0876 -7.0084 -7.0084 -6.6838 -6.6838 -6.6103 -6.6103 -5.7386 -5.7386 -5.6829 -5.6829 -4.7278 -4.7278 -4.6929 -4.6929 -4.5970 -4.5970 -4.5518 -4.5518 3.7827 3.7827 4.1637 4.1637 4.2701 4.2701 4.7082 4.7082 4.7732 4.7732 4.8945 4.8945 5.0970 5.0970 5.3347 5.3347 5.8478 5.8478 6.7334 6.7334 6.8962 6.8962 6.9986 6.9986 7.9578 7.9578 8.3079 8.3079 8.3316 8.3316 8.5473 8.5473 8.5744 8.5744 8.6318 8.6318 8.8439 8.8439 9.1022 9.1022 9.3052 9.3052 10.2572 10.2572 10.8851 10.8851 11.3843 11.3843 11.6041 11.6041 11.9543 11.9543 14.5582 14.5582 14.7524 14.7524 16.4008 16.4008 16.7001 16.7001 16.9765 16.9765 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 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 0.2309-0.3266 ( 6041 PWs) bands (ev): -65.3261 -65.3261 -36.5981 -36.5981 -26.7045 -26.7045 -26.7041 -26.7041 -23.1326 -23.1326 -23.1078 -23.1078 -8.2469 -8.2469 -7.2964 -7.2964 -7.0126 -7.0126 -6.9861 -6.9861 -6.6803 -6.6803 -6.5982 -6.5982 -5.8248 -5.8248 -5.7546 -5.7546 -4.8278 -4.8278 -4.7188 -4.7188 -4.6890 -4.6890 -4.6333 -4.6333 3.5772 3.5772 4.1810 4.1810 4.2754 4.2754 4.6491 4.6491 4.7903 4.7903 4.8799 4.8799 5.0479 5.0479 5.3102 5.3102 5.9673 5.9673 6.8827 6.8827 7.0867 7.0867 7.2553 7.2553 8.0664 8.0664 8.3339 8.3339 8.3984 8.3984 8.5917 8.5917 8.7640 8.7640 8.9266 8.9266 9.1899 9.1899 9.2571 9.2571 9.5031 9.5031 9.7796 9.7796 10.9364 10.9364 11.3282 11.3282 11.4217 11.4217 11.7947 11.7947 14.7123 14.7123 15.1215 15.1215 15.8834 15.8834 15.9974 15.9974 16.2010 16.2010 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 0.9999 0.9999 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 0.4619-0.1633 ( 6026 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7046 -26.7046 -26.7040 -26.7040 -23.1271 -23.1271 -23.1128 -23.1128 -8.1920 -8.1920 -7.4322 -7.4322 -7.0494 -7.0494 -6.9950 -6.9950 -6.7031 -6.7031 -6.5908 -6.5908 -5.7739 -5.7739 -5.7273 -5.7273 -4.8006 -4.8006 -4.7216 -4.7216 -4.6370 -4.6370 -4.5923 -4.5923 4.0916 4.0916 4.2387 4.2387 4.2542 4.2542 4.7214 4.7214 4.8226 4.8226 4.9003 4.9003 4.9911 4.9911 5.2858 5.2858 5.3397 5.3397 6.7571 6.7571 6.8390 6.8390 6.9366 6.9366 8.0863 8.0863 8.3655 8.3655 8.4041 8.4041 8.5748 8.5748 8.6055 8.6055 8.9231 8.9231 9.0655 9.0655 9.1235 9.1235 9.4836 9.4836 10.8640 10.8640 10.9747 10.9747 11.2588 11.2588 11.3909 11.3909 11.7536 11.7536 14.7233 14.7233 14.7515 14.7515 15.9817 15.9817 16.3765 16.3765 16.3817 16.3817 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 0.9986 0.9986 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 0.4619 0.0816 ( 6012 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7046 -26.7046 -26.7041 -26.7041 -23.1297 -23.1297 -23.1100 -23.1100 -8.2692 -8.2692 -7.3173 -7.3173 -7.0609 -7.0609 -6.9851 -6.9851 -6.7012 -6.7012 -6.6414 -6.6414 -5.7618 -5.7618 -5.7303 -5.7303 -4.7659 -4.7659 -4.7185 -4.7185 -4.6498 -4.6498 -4.5791 -4.5791 3.6394 3.6394 3.9297 3.9297 4.2279 4.2279 4.5578 4.5578 4.8209 4.8209 4.9042 4.9042 5.2654 5.2654 5.6934 5.6934 5.8349 5.8349 6.9421 6.9421 7.0157 7.0157 7.1085 7.1085 7.9329 7.9329 8.2570 8.2570 8.4963 8.4963 8.5458 8.5458 8.7304 8.7304 8.7970 8.7970 8.8554 8.8554 8.9492 8.9492 9.6237 9.6237 10.0478 10.0478 10.5709 10.5709 11.3219 11.3219 11.5895 11.5895 11.9411 11.9411 14.3122 14.3122 15.3210 15.3210 16.2078 16.2078 16.2888 16.2888 16.3639 16.3639 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 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 0.4619 0.3266 ( 6018 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7048 -26.7048 -26.7041 -26.7041 -23.1279 -23.1279 -23.1108 -23.1108 -8.3549 -8.3549 -7.1720 -7.1720 -7.1038 -7.1038 -7.0593 -7.0593 -6.8136 -6.8136 -6.6514 -6.6514 -5.7512 -5.7512 -5.6394 -5.6394 -4.7334 -4.7334 -4.6607 -4.6607 -4.5899 -4.5899 -4.5137 -4.5137 3.4426 3.4426 3.8069 3.8069 3.8430 3.8430 4.3636 4.3636 4.8574 4.8574 4.9491 4.9491 5.9314 5.9314 6.1043 6.1043 6.1424 6.1424 7.0264 7.0264 7.1436 7.1436 7.2627 7.2627 7.5775 7.5775 7.9897 7.9897 8.4190 8.4190 8.4441 8.4441 8.6595 8.6595 8.7231 8.7231 8.8350 8.8350 8.8978 8.8978 9.2694 9.2694 9.7513 9.7513 9.8163 9.8163 11.2781 11.2781 11.8623 11.8623 12.2067 12.2067 13.8733 13.8733 15.6564 15.6564 16.5200 16.5200 16.5504 16.5504 16.5970 16.5970 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 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 0.4619-0.6532 ( 5994 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7047 -26.7047 -26.7042 -26.7042 -23.1234 -23.1234 -23.1149 -23.1149 -8.3187 -8.3187 -7.4127 -7.4127 -7.1474 -7.1474 -6.8906 -6.8906 -6.8231 -6.8231 -6.6366 -6.6366 -5.7238 -5.7238 -5.6246 -5.6246 -4.7112 -4.7112 -4.6381 -4.6381 -4.5666 -4.5666 -4.5030 -4.5030 3.5888 3.5888 3.7566 3.7566 3.9289 3.9289 4.4500 4.4500 4.8294 4.8294 4.9351 4.9351 5.6994 5.6994 5.8595 5.8595 6.2596 6.2596 6.9618 6.9618 7.0741 7.0741 7.2540 7.2540 7.9305 7.9305 8.0964 8.0964 8.2243 8.2243 8.2453 8.2453 8.4627 8.4627 8.4948 8.4948 8.7523 8.7523 8.8181 8.8181 9.6034 9.6034 9.6217 9.6217 10.0243 10.0243 11.3533 11.3533 11.8685 11.8685 12.2094 12.2094 14.0320 14.0320 15.3358 15.3358 16.7316 16.7316 16.8585 16.8585 16.9063 16.9063 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 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 0.4619-0.4082 ( 5996 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7046 -26.7046 -26.7041 -26.7041 -23.1210 -23.1210 -23.1179 -23.1179 -8.2177 -8.2177 -7.5043 -7.5043 -7.0876 -7.0876 -7.0084 -7.0084 -6.6838 -6.6838 -6.6103 -6.6103 -5.7386 -5.7386 -5.6829 -5.6829 -4.7278 -4.7278 -4.6929 -4.6929 -4.5970 -4.5970 -4.5518 -4.5518 3.7827 3.7827 4.1637 4.1637 4.2701 4.2701 4.7082 4.7082 4.7732 4.7732 4.8945 4.8945 5.0970 5.0970 5.3347 5.3347 5.8478 5.8478 6.7334 6.7334 6.8962 6.8962 6.9986 6.9986 7.9578 7.9578 8.3079 8.3079 8.3316 8.3316 8.5473 8.5473 8.5744 8.5744 8.6318 8.6318 8.8439 8.8439 9.1022 9.1022 9.3052 9.3052 10.2572 10.2572 10.8851 10.8851 11.3843 11.3843 11.6041 11.6041 11.9543 11.9543 14.5582 14.5582 14.7524 14.7524 16.4008 16.4008 16.7001 16.7001 16.9765 16.9766 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 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 = 0.2000 0.3464-0.2449 ( 6012 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7046 -26.7046 -26.7041 -26.7041 -23.1297 -23.1297 -23.1100 -23.1100 -8.2692 -8.2692 -7.3173 -7.3173 -7.0609 -7.0609 -6.9851 -6.9851 -6.7012 -6.7012 -6.6414 -6.6414 -5.7618 -5.7618 -5.7303 -5.7303 -4.7659 -4.7659 -4.7185 -4.7185 -4.6498 -4.6498 -4.5791 -4.5791 3.6394 3.6394 3.9297 3.9297 4.2279 4.2279 4.5578 4.5578 4.8209 4.8209 4.9042 4.9042 5.2654 5.2654 5.6934 5.6934 5.8349 5.8349 6.9421 6.9421 7.0157 7.0157 7.1085 7.1085 7.9329 7.9329 8.2570 8.2570 8.4963 8.4963 8.5458 8.5458 8.7304 8.7304 8.7970 8.7970 8.8554 8.8554 8.9492 8.9492 9.6237 9.6237 10.0478 10.0478 10.5709 10.5709 11.3219 11.3219 11.5895 11.5895 11.9411 11.9411 14.3122 14.3122 15.3210 15.3210 16.2078 16.2078 16.2888 16.2888 16.3639 16.3639 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 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 = 0.2000 0.3464 0.0000 ( 6041 PWs) bands (ev): -65.3261 -65.3261 -36.5981 -36.5981 -26.7045 -26.7045 -26.7041 -26.7041 -23.1326 -23.1326 -23.1078 -23.1078 -8.2469 -8.2469 -7.2964 -7.2964 -7.0126 -7.0126 -6.9861 -6.9861 -6.6803 -6.6803 -6.5982 -6.5982 -5.8248 -5.8248 -5.7546 -5.7546 -4.8278 -4.8278 -4.7188 -4.7188 -4.6890 -4.6890 -4.6333 -4.6333 3.5772 3.5772 4.1810 4.1810 4.2754 4.2754 4.6491 4.6491 4.7903 4.7903 4.8799 4.8799 5.0479 5.0479 5.3102 5.3102 5.9673 5.9673 6.8827 6.8827 7.0867 7.0867 7.2553 7.2553 8.0664 8.0664 8.3338 8.3338 8.3984 8.3984 8.5917 8.5917 8.7640 8.7640 8.9266 8.9266 9.1899 9.1899 9.2571 9.2571 9.5031 9.5031 9.7796 9.7796 10.9364 10.9364 11.3282 11.3282 11.4217 11.4217 11.7947 11.7947 14.7123 14.7123 15.1215 15.1215 15.8834 15.8834 15.9974 15.9974 16.2010 16.2010 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 0.9999 0.9999 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 = 0.2000 0.3464-0.7348 ( 6006 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7047 -26.7047 -26.7043 -26.7043 -23.1229 -23.1229 -23.1156 -23.1156 -8.2749 -8.2749 -7.4912 -7.4912 -7.0509 -7.0509 -6.9956 -6.9956 -6.7400 -6.7400 -6.6312 -6.6312 -5.7104 -5.7104 -5.6638 -5.6638 -4.6907 -4.6907 -4.6820 -4.6820 -4.5835 -4.5835 -4.5241 -4.5241 3.6057 3.6057 3.8361 3.8361 4.2371 4.2371 4.5786 4.5786 4.7689 4.7689 4.9210 4.9210 5.1728 5.1728 5.9206 5.9206 6.0284 6.0284 6.8956 6.8956 7.0374 7.0374 7.2107 7.2107 7.8605 7.8605 8.2258 8.2258 8.2774 8.2774 8.2906 8.2906 8.5191 8.5191 8.6126 8.6126 8.7847 8.7847 9.0231 9.0231 9.4018 9.4018 9.6431 9.6431 10.4445 10.4445 11.4696 11.4696 11.7008 11.7008 12.1358 12.1358 14.3190 14.3190 15.0302 15.0302 16.6657 16.6657 16.7955 16.7955 17.0995 17.0995 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 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 = 0.2000-0.5774 0.0816 ( 5996 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7046 -26.7046 -26.7041 -26.7041 -23.1210 -23.1210 -23.1179 -23.1179 -8.2177 -8.2177 -7.5043 -7.5043 -7.0876 -7.0876 -7.0084 -7.0084 -6.6838 -6.6838 -6.6103 -6.6103 -5.7386 -5.7386 -5.6829 -5.6829 -4.7278 -4.7278 -4.6929 -4.6929 -4.5970 -4.5970 -4.5518 -4.5518 3.7827 3.7827 4.1637 4.1637 4.2701 4.2701 4.7082 4.7082 4.7732 4.7732 4.8945 4.8945 5.0970 5.0970 5.3347 5.3347 5.8478 5.8478 6.7334 6.7334 6.8962 6.8962 6.9986 6.9986 7.9578 7.9578 8.3079 8.3079 8.3316 8.3316 8.5473 8.5473 8.5744 8.5744 8.6318 8.6318 8.8439 8.8439 9.1022 9.1022 9.3052 9.3052 10.2572 10.2572 10.8851 10.8851 11.3843 11.3843 11.6041 11.6041 11.9543 11.9543 14.5582 14.5582 14.7524 14.7524 16.4008 16.4008 16.7001 16.7001 16.9765 16.9765 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 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 = 0.2000-0.5774 0.5715 ( 6006 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7047 -26.7047 -26.7043 -26.7043 -23.1229 -23.1229 -23.1156 -23.1156 -8.2749 -8.2749 -7.4912 -7.4912 -7.0509 -7.0509 -6.9956 -6.9956 -6.7400 -6.7400 -6.6312 -6.6312 -5.7104 -5.7104 -5.6638 -5.6638 -4.6907 -4.6907 -4.6820 -4.6820 -4.5835 -4.5835 -4.5241 -4.5241 3.6057 3.6057 3.8361 3.8361 4.2371 4.2371 4.5786 4.5786 4.7689 4.7689 4.9210 4.9210 5.1728 5.1728 5.9206 5.9206 6.0284 6.0284 6.8956 6.8956 7.0374 7.0374 7.2107 7.2107 7.8605 7.8605 8.2258 8.2258 8.2774 8.2774 8.2906 8.2906 8.5191 8.5191 8.6126 8.6126 8.7847 8.7847 9.0231 9.0231 9.4018 9.4018 9.6431 9.6431 10.4445 10.4445 11.4696 11.4696 11.7008 11.7008 12.1358 12.1358 14.3190 14.3190 15.0302 15.0302 16.6657 16.6657 16.7955 16.7955 17.0995 17.0995 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 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 = 0.2000-0.5774-0.4082 ( 5994 PWs) bands (ev): -65.3260 -65.3260 -36.5980 -36.5980 -26.7047 -26.7047 -26.7042 -26.7042 -23.1234 -23.1234 -23.1149 -23.1149 -8.3187 -8.3187 -7.4127 -7.4127 -7.1474 -7.1474 -6.8906 -6.8906 -6.8231 -6.8231 -6.6366 -6.6366 -5.7238 -5.7238 -5.6246 -5.6246 -4.7112 -4.7112 -4.6381 -4.6381 -4.5666 -4.5666 -4.5030 -4.5030 3.5888 3.5888 3.7566 3.7566 3.9289 3.9289 4.4500 4.4500 4.8294 4.8294 4.9351 4.9351 5.6994 5.6994 5.8595 5.8595 6.2596 6.2596 6.9618 6.9618 7.0741 7.0741 7.2540 7.2540 7.9305 7.9305 8.0964 8.0964 8.2243 8.2243 8.2453 8.2453 8.4627 8.4627 8.4948 8.4948 8.7523 8.7523 8.8181 8.8181 9.6034 9.6034 9.6217 9.6217 10.0243 10.0243 11.3533 11.3533 11.8685 11.8685 12.2094 12.2094 14.0320 14.0320 15.3358 15.3358 16.7316 16.7316 16.8585 16.8585 16.9063 16.9063 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 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 11.0637 ev ! total energy = -641.82437169 Ry Harris-Foulkes estimate = -641.82437169 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -189.47497101 Ry hartree contribution = 152.94605084 Ry xc contribution = -169.04821931 Ry ewald contribution = -436.24722938 Ry smearing contrib. (-TS) = -0.00000283 Ry convergence has been achieved in 18 iterations Writing output data file Sr2ZnWO6.save init_run : 2.77s CPU 2.89s WALL ( 1 calls) electrons : 116.11s CPU 117.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 2.09s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 96.93s CPU 98.05s WALL ( 18 calls) sum_band : 16.64s CPU 16.78s WALL ( 18 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.12s CPU 0.12s WALL ( 19 calls) newd : 2.33s CPU 2.38s WALL ( 19 calls) mix_rho : 0.10s CPU 0.09s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.30s WALL ( 703 calls) cegterg : 93.94s CPU 94.85s WALL ( 342 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.88s WALL ( 342 calls) addusdens : 2.08s CPU 2.08s WALL ( 18 calls) Called by *egterg: h_psi : 59.18s CPU 59.82s WALL ( 1617 calls) s_psi : 3.73s CPU 3.77s WALL ( 1617 calls) g_psi : 0.13s CPU 0.11s WALL ( 1256 calls) cdiaghg : 22.71s CPU 22.93s WALL ( 1598 calls) cegterg:over : 3.46s CPU 3.44s WALL ( 1256 calls) cegterg:upda : 2.66s CPU 2.72s WALL ( 1256 calls) cegterg:last : 1.04s CPU 0.99s WALL ( 342 calls) cdiaghg:chol : 1.34s CPU 1.36s WALL ( 1598 calls) cdiaghg:inve : 0.96s CPU 0.99s WALL ( 1598 calls) cdiaghg:para : 1.78s CPU 1.78s WALL ( 3196 calls) Called by h_psi: h_psi:vloc : 50.60s CPU 51.26s WALL ( 1617 calls) h_psi:vnl : 8.42s CPU 8.34s WALL ( 1617 calls) add_vuspsi : 4.44s CPU 4.34s WALL ( 1617 calls) General routines calbec : 5.58s CPU 5.53s WALL ( 1959 calls) fft : 0.22s CPU 0.23s WALL ( 573 calls) ffts : 0.06s CPU 0.04s WALL ( 148 calls) fftw : 56.68s CPU 57.38s WALL ( 406032 calls) interpolate : 0.12s CPU 0.11s WALL ( 148 calls) Parallel routines fft_scatter : 16.55s CPU 16.73s WALL ( 406753 calls) PWSCF : 2m 3.82s CPU 2m 9.33s WALL This run was terminated on: 21: 2: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=