Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:55 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 30 20 5 1398 750 115 Max 31 21 6 1407 777 124 Sum 1111 745 211 50499 27571 4381 bravais-lattice index = 14 lattice parameter (alat) = 7.6307 a.u. unit-cell volume = 651.4211 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.630714 celldm(2)= 1.000000 celldm(3)= 1.692917 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.692917 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.590696 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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. # 2 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1476741), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2953482), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1476741), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2953482), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1476741), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2953482), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1476741), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2953482), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1476741), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2953482), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1476741), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2953482), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1476741), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2953482), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1476741), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2953482), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1476741), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2953482), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1476741), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2953482), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1476741), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1476741), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1476741), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1476741), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1476741), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 50499 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 27571 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 212, 52) NL pseudopotentials 0.27 Mb ( 106, 170) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1403) G-vector shells 0.01 Mb ( 712) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 212, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 43.98799, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 40.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 6.1 total cpu time spent up to now is 14.6 secs total energy = -400.02779396 Ry Harris-Foulkes estimate = -400.10254582 Ry estimated scf accuracy < 0.13519146 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 3.7 total cpu time spent up to now is 18.7 secs total energy = -400.04434957 Ry Harris-Foulkes estimate = -400.09368956 Ry estimated scf accuracy < 0.09099078 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 5.3 total cpu time spent up to now is 23.1 secs total energy = -400.06485542 Ry Harris-Foulkes estimate = -400.07856478 Ry estimated scf accuracy < 0.03327205 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-05, avg # of iterations = 4.4 total cpu time spent up to now is 27.0 secs total energy = -400.07172644 Ry Harris-Foulkes estimate = -400.07183876 Ry estimated scf accuracy < 0.00076554 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 7.4 total cpu time spent up to now is 33.8 secs total energy = -400.07201635 Ry Harris-Foulkes estimate = -400.07221853 Ry estimated scf accuracy < 0.00051862 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 37.1 secs total energy = -400.07205674 Ry Harris-Foulkes estimate = -400.07208477 Ry estimated scf accuracy < 0.00006680 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 4.5 total cpu time spent up to now is 41.2 secs total energy = -400.07207861 Ry Harris-Foulkes estimate = -400.07208061 Ry estimated scf accuracy < 0.00000422 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-09, avg # of iterations = 4.2 total cpu time spent up to now is 45.4 secs total energy = -400.07207992 Ry Harris-Foulkes estimate = -400.07207993 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 4.5 total cpu time spent up to now is 50.2 secs total energy = -400.07207997 Ry Harris-Foulkes estimate = -400.07207998 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 4.3 total cpu time spent up to now is 54.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3429 PWs) bands (ev): -32.3870 -32.3870 -13.6636 -13.6636 -13.3077 -13.3077 -13.2537 -13.2537 -3.3970 -3.3970 -2.1064 -2.1064 0.8675 0.8675 0.9085 0.9085 1.0020 1.0020 1.0259 1.0259 1.2843 1.2843 1.3052 1.3052 1.3778 1.3778 1.5093 1.5093 1.5957 1.5957 1.6062 1.6062 3.0028 3.0028 7.0504 7.0504 7.0742 7.0742 8.2827 8.2827 8.3713 8.3713 8.3989 8.3989 9.3892 9.3892 10.0716 10.0716 10.6503 10.6503 11.0794 11.0794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1477 ( 3424 PWs) bands (ev): -32.3870 -32.3870 -13.6637 -13.6637 -13.3078 -13.3078 -13.2536 -13.2536 -3.2840 -3.2840 -2.2821 -2.2821 0.8639 0.8639 0.9111 0.9111 0.9727 0.9727 1.0292 1.0292 1.1941 1.1941 1.2908 1.2908 1.3810 1.3810 1.5230 1.5230 1.5854 1.5854 1.5929 1.5929 3.5558 3.5558 7.1881 7.1881 7.1994 7.1994 7.2155 7.2155 8.0858 8.0858 8.1177 8.1177 9.4139 9.4139 10.5932 10.5932 11.1813 11.1817 11.3046 11.3047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2953 ( 3460 PWs) bands (ev): -32.3870 -32.3870 -13.6640 -13.6640 -13.3081 -13.3081 -13.2537 -13.2537 -3.1162 -3.1162 -2.5107 -2.5107 0.8603 0.8603 0.9134 0.9134 0.9359 0.9359 1.0316 1.0316 1.1341 1.1341 1.2943 1.2943 1.3843 1.3843 1.5303 1.5303 1.5734 1.5734 1.5898 1.5898 4.2734 4.2734 6.2182 6.2182 7.5435 7.5435 7.5783 7.5783 7.6142 7.6142 7.6367 7.6367 9.4459 9.4459 10.5910 10.5910 11.1419 11.1419 11.1607 11.1607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3429 PWs) bands (ev): -32.3860 -32.3860 -13.6672 -13.6672 -13.3100 -13.3100 -13.2629 -13.2629 -3.2605 -3.2605 -2.0479 -2.0479 0.8762 0.8762 0.9211 0.9211 0.9876 0.9876 1.0444 1.0444 1.2790 1.2790 1.3101 1.3101 1.4055 1.4055 1.5182 1.5182 1.5585 1.5585 1.6090 1.6090 3.2019 3.2019 6.0813 6.0813 6.8798 6.8798 7.2390 7.2390 8.0208 8.0208 8.0527 8.0527 10.1072 10.1072 10.3366 10.3366 11.1371 11.1372 11.5503 11.5503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1477 ( 3440 PWs) bands (ev): -32.3860 -32.3860 -13.6673 -13.6673 -13.3102 -13.3102 -13.2629 -13.2629 -3.1547 -3.1547 -2.2063 -2.2063 0.8731 0.8731 0.9198 0.9198 0.9654 0.9654 1.0439 1.0439 1.2107 1.2107 1.3040 1.3040 1.3943 1.3943 1.5275 1.5275 1.5522 1.5522 1.5943 1.5943 3.6977 3.6977 6.1732 6.1732 6.8562 6.8562 7.0872 7.0872 7.5535 7.5535 7.6703 7.6703 9.9405 9.9405 10.9727 10.9727 11.4138 11.4138 11.5993 11.5994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2953 ( 3446 PWs) bands (ev): -32.3860 -32.3860 -13.6674 -13.6674 -13.3104 -13.3104 -13.2630 -13.2630 -3.0053 -3.0053 -2.4050 -2.4050 0.8698 0.8698 0.9093 0.9093 0.9469 0.9469 1.0445 1.0445 1.1599 1.1599 1.3046 1.3046 1.3912 1.3912 1.5252 1.5252 1.5569 1.5569 1.5832 1.5832 4.3087 4.3087 6.0592 6.0592 6.6215 6.6215 7.0298 7.0298 7.1229 7.1229 7.6432 7.6432 10.1345 10.1345 11.0115 11.0115 11.5173 11.5174 11.5894 11.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3416 PWs) bands (ev): -32.3835 -32.3835 -13.6771 -13.6771 -13.3185 -13.3185 -13.2806 -13.2806 -2.8864 -2.8864 -1.9091 -1.9091 0.9016 0.9016 0.9578 0.9578 0.9852 0.9852 1.0771 1.0771 1.2822 1.2822 1.3311 1.3311 1.4196 1.4196 1.4729 1.4729 1.5674 1.5674 1.6534 1.6534 3.7118 3.7118 4.5571 4.5571 5.7575 5.7575 6.4670 6.4670 7.3920 7.3920 7.4809 7.4809 9.8789 9.8789 10.8427 10.8427 11.7802 11.7802 11.9006 11.9006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1477 ( 3428 PWs) bands (ev): -32.3835 -32.3835 -13.6772 -13.6772 -13.3186 -13.3186 -13.2806 -13.2806 -2.7972 -2.7972 -2.0288 -2.0288 0.8892 0.8892 0.9513 0.9513 0.9778 0.9778 1.0736 1.0736 1.2470 1.2470 1.3323 1.3323 1.4177 1.4177 1.4835 1.4835 1.5647 1.5647 1.6174 1.6174 3.9540 3.9540 4.8073 4.8073 5.6415 5.6415 6.5611 6.5611 7.0417 7.0417 7.3018 7.3018 9.8636 9.8636 10.6902 10.6902 11.4948 11.4948 12.3621 12.3621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2953 ( 3432 PWs) bands (ev): -32.3835 -32.3835 -13.6772 -13.6772 -13.3187 -13.3187 -13.2807 -13.2807 -2.7044 -2.7044 -2.1376 -2.1376 0.8788 0.8788 0.9371 0.9371 0.9784 0.9784 1.0730 1.0730 1.2230 1.2230 1.3303 1.3303 1.4080 1.4080 1.4820 1.4820 1.5558 1.5558 1.5963 1.5963 4.2100 4.2100 4.6464 4.6464 6.0689 6.0689 6.4739 6.4739 6.7294 6.7294 7.4550 7.4550 10.0979 10.0979 10.6349 10.6349 11.4799 11.4799 11.6030 11.6030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3452 PWs) bands (ev): -32.3811 -32.3811 -13.6890 -13.6890 -13.3328 -13.3328 -13.2903 -13.2903 -2.4017 -2.4017 -1.8019 -1.8019 0.9496 0.9496 0.9892 0.9892 1.0326 1.0326 1.1257 1.1257 1.3065 1.3065 1.3554 1.3554 1.3887 1.3887 1.4538 1.4538 1.5845 1.5845 1.7503 1.7503 3.2746 3.2746 4.1346 4.1346 4.9266 4.9266 6.0856 6.0856 6.6440 6.6440 7.0710 7.0710 9.4275 9.4275 11.1522 11.1522 11.5937 11.5937 12.4905 12.4905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1477 ( 3432 PWs) bands (ev): -32.3811 -32.3811 -13.6890 -13.6890 -13.3327 -13.3327 -13.2903 -13.2903 -2.3398 -2.3398 -1.8696 -1.8696 0.9203 0.9203 0.9859 0.9859 1.0360 1.0360 1.1219 1.1219 1.2917 1.2917 1.3575 1.3575 1.3946 1.3946 1.4572 1.4572 1.5903 1.5903 1.7253 1.7253 3.2789 3.2789 4.0924 4.0924 5.1877 5.1877 6.0647 6.0647 6.6368 6.6368 7.0866 7.0866 9.5183 9.5183 10.8197 10.8197 11.4043 11.4043 12.3098 12.3098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2953 ( 3430 PWs) bands (ev): -32.3811 -32.3811 -13.6890 -13.6890 -13.3327 -13.3327 -13.2903 -13.2903 -2.3347 -2.3347 -1.8566 -1.8566 0.9058 0.9058 0.9828 0.9828 1.0360 1.0360 1.1225 1.1225 1.2891 1.2891 1.3541 1.3541 1.3867 1.3867 1.4631 1.4631 1.5892 1.5892 1.6863 1.6863 3.2876 3.2876 3.7583 3.7583 5.7007 5.7007 5.9733 5.9733 7.0315 7.0315 7.2517 7.2517 9.7699 9.7699 10.4561 10.4561 10.6636 10.6636 11.1511 11.1511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3454 PWs) bands (ev): -32.3801 -32.3801 -13.6945 -13.6945 -13.3399 -13.3399 -13.2924 -13.2924 -2.1077 -2.1077 -1.8183 -1.8183 0.9814 0.9814 0.9860 0.9860 1.0732 1.0732 1.1972 1.1972 1.3237 1.3237 1.3299 1.3299 1.4280 1.4280 1.4770 1.4770 1.6289 1.6289 1.6945 1.6945 2.7713 2.7713 3.8853 3.8853 5.2252 5.2252 5.9348 5.9348 6.1295 6.1295 6.9268 6.9268 9.2616 9.2616 11.2330 11.2330 11.3115 11.3115 13.0865 13.0865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1477 ( 3430 PWs) bands (ev): -32.3800 -32.3800 -13.6944 -13.6944 -13.3398 -13.3398 -13.2923 -13.2923 -2.1299 -2.1299 -1.7783 -1.7783 0.9609 0.9609 0.9843 0.9843 1.0682 1.0682 1.1990 1.1990 1.3114 1.3114 1.3348 1.3348 1.4207 1.4207 1.4851 1.4851 1.6370 1.6370 1.6973 1.6973 2.7729 2.7729 3.5816 3.5816 5.4458 5.4458 5.8551 5.8551 6.6471 6.6471 7.0528 7.0528 9.4088 9.4088 10.5908 10.5908 11.0613 11.0613 11.8946 11.8946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2953 ( 3440 PWs) bands (ev): -32.3800 -32.3800 -13.6944 -13.6944 -13.3398 -13.3398 -13.2923 -13.2923 -2.1480 -2.1480 -1.7420 -1.7420 0.9401 0.9401 0.9814 0.9814 1.0644 1.0644 1.2004 1.2004 1.3057 1.3057 1.3326 1.3326 1.4149 1.4149 1.4898 1.4898 1.6445 1.6445 1.7003 1.7003 2.8182 2.8182 3.2980 3.2980 5.6835 5.6835 5.7883 5.7883 7.1594 7.1594 7.1918 7.1918 9.5947 9.5947 10.2171 10.2171 10.7646 10.7646 10.8655 10.8655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3420 PWs) bands (ev): -32.3842 -32.3842 -13.6739 -13.6739 -13.3149 -13.3149 -13.2769 -13.2769 -3.0046 -3.0046 -1.9483 -1.9483 0.8919 0.8919 0.9432 0.9432 0.9850 0.9850 1.0685 1.0685 1.2814 1.2814 1.3224 1.3224 1.4216 1.4216 1.4917 1.4917 1.5572 1.5572 1.6331 1.6331 3.5559 3.5559 5.0620 5.0620 6.0870 6.0870 6.4641 6.4641 7.2674 7.2674 7.8602 7.8602 10.4106 10.4106 10.8322 10.8323 11.3230 11.3230 11.7449 11.7449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1477 ( 3434 PWs) bands (ev): -32.3842 -32.3842 -13.6740 -13.6740 -13.3150 -13.3150 -13.2769 -13.2769 -2.9177 -2.9177 -2.0671 -2.0671 0.8896 0.8896 0.9309 0.9309 0.9752 0.9752 1.0671 1.0671 1.2395 1.2395 1.3227 1.3227 1.4104 1.4104 1.4968 1.4968 1.5498 1.5498 1.6051 1.6051 3.9066 3.9066 5.1497 5.1497 5.9643 5.9643 6.5004 6.5004 7.2542 7.2542 7.5260 7.5260 10.5109 10.5109 10.8319 10.8319 11.1847 11.1847 11.5195 11.5195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2953 ( 3430 PWs) bands (ev): -32.3842 -32.3842 -13.6741 -13.6741 -13.3151 -13.3151 -13.2769 -13.2769 -2.7980 -2.7980 -2.2187 -2.2187 0.8854 0.8854 0.9129 0.9129 0.9697 0.9697 1.0659 1.0659 1.2042 1.2042 1.3232 1.3232 1.4057 1.4057 1.4997 1.4997 1.5429 1.5429 1.5912 1.5912 4.3003 4.3003 5.0777 5.0777 6.3252 6.3252 6.6025 6.6025 6.6501 6.6501 7.2589 7.2589 10.5386 10.5386 10.9803 10.9803 11.4041 11.4041 11.5639 11.5639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3417 PWs) bands (ev): -32.3818 -32.3818 -13.6848 -13.6848 -13.3251 -13.3251 -13.2917 -13.2917 -2.5697 -2.5697 -1.8199 -1.8199 0.9326 0.9326 0.9759 0.9759 1.0034 1.0034 1.1131 1.1131 1.3014 1.3014 1.3539 1.3539 1.3870 1.3870 1.4647 1.4647 1.5726 1.5726 1.7265 1.7265 3.8500 3.8500 4.0695 4.0695 5.0738 5.0738 5.7548 5.7548 6.6909 6.6909 7.2435 7.2435 10.3308 10.3308 11.0635 11.0635 11.8879 11.8879 12.1219 12.1219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1477 ( 3427 PWs) bands (ev): -32.3818 -32.3818 -13.6848 -13.6848 -13.3251 -13.3251 -13.2917 -13.2917 -2.5038 -2.5038 -1.8965 -1.8965 0.9184 0.9184 0.9664 0.9664 1.0044 1.0044 1.1085 1.1085 1.2809 1.2809 1.3543 1.3543 1.3937 1.3937 1.4701 1.4701 1.5719 1.5719 1.6870 1.6870 3.7379 3.7379 4.3092 4.3092 5.2407 5.2407 5.8041 5.8041 6.6598 6.6598 7.0985 7.0985 10.4409 10.4409 10.7064 10.7064 11.3953 11.3953 12.3852 12.3852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2953 ( 3434 PWs) bands (ev): -32.3818 -32.3818 -13.6848 -13.6848 -13.3252 -13.3252 -13.2918 -13.2918 -2.4509 -2.4509 -1.9477 -1.9477 0.9092 0.9092 0.9577 0.9577 1.0034 1.0034 1.1064 1.1064 1.2688 1.2688 1.3529 1.3529 1.3907 1.3907 1.4741 1.4741 1.5662 1.5662 1.6489 1.6489 3.8025 3.8025 4.0409 4.0409 5.7865 5.7865 5.8963 5.8963 6.7777 6.7777 6.9320 6.9320 10.3167 10.3167 10.5488 10.5488 11.4298 11.4298 11.5946 11.5946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3434 PWs) bands (ev): -32.3800 -32.3800 -13.6934 -13.6934 -13.3355 -13.3355 -13.2978 -13.2978 -2.1454 -2.1454 -1.7871 -1.7871 0.9774 0.9774 0.9973 0.9973 1.0450 1.0450 1.1854 1.1854 1.3120 1.3120 1.3573 1.3573 1.4170 1.4170 1.4801 1.4801 1.5938 1.5938 1.7665 1.7665 2.9979 2.9979 3.9081 3.9081 5.1703 5.1703 5.3251 5.3251 6.2614 6.2614 6.7120 6.7120 10.1363 10.1363 11.3314 11.3314 11.4596 11.4596 12.5014 12.5014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1477 ( 3428 PWs) bands (ev): -32.3800 -32.3800 -13.6934 -13.6934 -13.3354 -13.3354 -13.2978 -13.2978 -2.1202 -2.1202 -1.8050 -1.8050 0.9589 0.9589 0.9943 0.9943 1.0461 1.0461 1.1783 1.1783 1.3072 1.3072 1.3543 1.3543 1.4127 1.4127 1.4870 1.4870 1.5972 1.5972 1.7609 1.7609 3.0108 3.0108 3.6928 3.6928 5.3139 5.3139 5.4865 5.4865 6.5030 6.5030 6.6787 6.6787 10.1458 10.1458 10.8903 10.8903 11.4903 11.4903 12.0718 12.0718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2953 ( 3440 PWs) bands (ev): -32.3800 -32.3800 -13.6934 -13.6934 -13.3355 -13.3355 -13.2979 -13.2979 -2.1400 -2.1400 -1.7665 -1.7665 0.9497 0.9497 0.9897 0.9897 1.0443 1.0443 1.1748 1.1748 1.3061 1.3061 1.3483 1.3483 1.4078 1.4078 1.4948 1.4948 1.6021 1.6021 1.7463 1.7463 2.9943 2.9943 3.4522 3.4522 5.3511 5.3511 5.7683 5.7683 6.6259 6.6259 7.0421 7.0421 9.9537 9.9537 10.6678 10.6678 10.9969 10.9969 11.4469 11.4469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3424 PWs) bands (ev): -32.3800 -32.3800 -13.6923 -13.6923 -13.3292 -13.3292 -13.3052 -13.3052 -2.1772 -2.1772 -1.7618 -1.7618 0.9878 0.9878 0.9936 0.9936 1.0175 1.0175 1.1798 1.1798 1.3308 1.3308 1.3525 1.3525 1.4029 1.4029 1.4805 1.4805 1.5799 1.5799 1.8140 1.8140 3.3980 3.3980 3.8413 3.8413 4.6842 4.6842 5.2357 5.2357 6.1835 6.1835 6.6768 6.6768 11.0645 11.0645 11.5600 11.5601 11.7394 11.7395 11.9212 11.9212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1477 ( 3422 PWs) bands (ev): -32.3800 -32.3800 -13.6923 -13.6923 -13.3292 -13.3292 -13.3052 -13.3052 -2.1551 -2.1551 -1.7757 -1.7757 0.9778 0.9778 0.9937 0.9937 1.0175 1.0175 1.1719 1.1719 1.3268 1.3268 1.3469 1.3469 1.4020 1.4020 1.4849 1.4849 1.5820 1.5820 1.7920 1.7920 3.3072 3.3072 3.7240 3.7240 4.8013 4.8013 5.5830 5.5830 6.1265 6.1265 6.7910 6.7910 10.6487 10.6487 10.9977 10.9977 11.7553 11.7553 12.2978 12.2978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2953 ( 3446 PWs) bands (ev): -32.3801 -32.3801 -13.6924 -13.6924 -13.3292 -13.3292 -13.3053 -13.3053 -2.1308 -2.1308 -1.7919 -1.7919 0.9667 0.9667 0.9943 0.9943 1.0167 1.0167 1.1643 1.1643 1.3223 1.3223 1.3418 1.3418 1.4015 1.4015 1.4888 1.4888 1.5847 1.5847 1.7695 1.7695 3.2552 3.2552 3.6032 3.6032 4.9201 4.9201 5.9354 5.9354 6.0792 6.0792 6.8938 6.8938 10.3598 10.3598 10.4483 10.4483 11.9268 11.9268 12.5124 12.5124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3430 PWs) bands (ev): -32.3793 -32.3793 -13.6954 -13.6954 -13.3302 -13.3302 -13.3116 -13.3116 -1.9363 -1.9363 -1.7996 -1.7996 0.9983 0.9983 1.0124 1.0124 1.0343 1.0343 1.2192 1.2192 1.3078 1.3078 1.3851 1.3851 1.4177 1.4177 1.5015 1.5015 1.6563 1.6563 1.7956 1.7956 3.1919 3.1919 3.6081 3.6081 4.2674 4.2674 5.6177 5.6177 6.0700 6.0700 6.1952 6.1952 11.2976 11.2976 11.5004 11.5004 11.5439 11.5439 11.8113 11.8113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1477 ( 3433 PWs) bands (ev): -32.3793 -32.3793 -13.6954 -13.6954 -13.3302 -13.3302 -13.3116 -13.3116 -1.9389 -1.9389 -1.7870 -1.7870 0.9965 0.9965 1.0084 1.0084 1.0352 1.0352 1.2109 1.2109 1.3047 1.3047 1.3802 1.3802 1.4119 1.4119 1.5006 1.5006 1.6561 1.6561 1.7999 1.7999 3.1350 3.1350 3.4581 3.4581 4.3843 4.3843 5.7786 5.7786 6.0675 6.0675 6.4069 6.4069 10.7312 10.7312 11.0420 11.0420 11.9901 11.9901 12.1174 12.1174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2953 ( 3434 PWs) bands (ev): -32.3793 -32.3793 -13.6954 -13.6954 -13.3302 -13.3302 -13.3117 -13.3117 -1.9408 -1.9408 -1.7750 -1.7750 0.9949 0.9949 1.0036 1.0036 1.0361 1.0361 1.2027 1.2027 1.3014 1.3014 1.3751 1.3751 1.4067 1.4067 1.4996 1.4996 1.6562 1.6562 1.8036 1.8036 3.0932 3.0932 3.3205 3.3205 4.5508 4.5508 5.5904 5.5904 6.2922 6.2922 6.7433 6.7433 10.3143 10.3143 10.5616 10.5616 12.2152 12.2152 12.3677 12.3677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1477 ( 3440 PWs) bands (ev): -32.3860 -32.3860 -13.6673 -13.6673 -13.3102 -13.3102 -13.2629 -13.2629 -3.1577 -3.1577 -2.2010 -2.2010 0.8732 0.8732 0.9184 0.9184 0.9672 0.9672 1.0446 1.0446 1.2125 1.2125 1.3024 1.3024 1.3914 1.3914 1.5198 1.5198 1.5618 1.5618 1.5909 1.5909 3.6900 3.6900 6.2233 6.2233 6.7181 6.7181 6.8990 6.8990 7.6336 7.6336 8.0358 8.0358 10.2793 10.2793 10.7396 10.7396 10.9625 10.9625 11.4572 11.4572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1477 ( 3428 PWs) bands (ev): -32.3835 -32.3835 -13.6772 -13.6772 -13.3186 -13.3186 -13.2806 -13.2806 -2.8194 -2.8194 -1.9916 -1.9916 0.8966 0.8966 0.9441 0.9441 0.9829 0.9829 1.0763 1.0763 1.2555 1.2555 1.3286 1.3286 1.4040 1.4040 1.4740 1.4740 1.5611 1.5611 1.6160 1.6160 3.9475 3.9475 4.5768 4.5768 5.7231 5.7231 6.4013 6.4013 7.5326 7.5326 7.6197 7.6197 10.1514 10.1514 10.5946 10.5946 10.8208 10.8208 11.6907 11.6907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1477 ( 3432 PWs) bands (ev): -32.3811 -32.3811 -13.6889 -13.6889 -13.3327 -13.3327 -13.2903 -13.2903 -2.3966 -2.3966 -1.7885 -1.7885 0.9371 0.9371 0.9856 0.9856 1.0330 1.0330 1.1263 1.1263 1.3058 1.3058 1.3522 1.3522 1.3788 1.3788 1.4590 1.4590 1.5822 1.5822 1.7096 1.7096 3.2264 3.2264 3.8673 3.8673 5.3148 5.3148 5.9904 5.9904 7.1977 7.1977 7.2442 7.2442 9.5897 9.5897 10.4313 10.4313 10.8206 10.8206 11.7444 11.7444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1477 ( 3427 PWs) bands (ev): -32.3818 -32.3818 -13.6848 -13.6848 -13.3251 -13.3251 -13.2917 -13.2917 -2.5287 -2.5287 -1.8587 -1.8587 0.9298 0.9298 0.9622 0.9622 1.0030 1.0030 1.1108 1.1108 1.2878 1.2878 1.3532 1.3532 1.3833 1.3833 1.4682 1.4682 1.5680 1.5680 1.6801 1.6801 3.7735 3.7735 4.0583 4.0583 5.4046 5.4046 5.7336 5.7336 6.8441 6.8441 7.3322 7.3322 10.1968 10.1968 10.8476 10.8476 11.4010 11.4010 11.7848 11.7848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1477 ( 3428 PWs) bands (ev): -32.3800 -32.3800 -13.6934 -13.6934 -13.3354 -13.3354 -13.2978 -13.2978 -2.1622 -2.1622 -1.7516 -1.7516 0.9711 0.9711 0.9911 0.9911 1.0431 1.0431 1.1813 1.1813 1.3108 1.3108 1.3520 1.3520 1.4110 1.4110 1.4895 1.4895 1.5983 1.5983 1.7529 1.7529 2.9470 2.9470 3.6536 3.6536 5.3032 5.3032 5.5163 5.5163 6.5546 6.5546 6.8902 6.8902 10.0372 10.0372 10.7622 10.7622 11.3589 11.3589 11.8161 11.8161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8454 ev ! total energy = -400.07207997 Ry Harris-Foulkes estimate = -400.07207997 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -192.83282734 Ry hartree contribution = 135.19419739 Ry xc contribution = -115.39574852 Ry ewald contribution = -227.03770150 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CaxZnPx2.save init_run : 1.46s CPU 1.73s WALL ( 1 calls) electrons : 46.64s CPU 50.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.24s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 39.61s CPU 42.62s WALL ( 11 calls) sum_band : 6.06s CPU 6.14s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 1.00s CPU 1.01s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.11s WALL ( 805 calls) cegterg : 37.85s CPU 38.41s WALL ( 385 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.02s WALL ( 385 calls) addusdens : 0.64s CPU 0.64s WALL ( 11 calls) Called by *egterg: h_psi : 20.14s CPU 20.53s WALL ( 2269 calls) s_psi : 1.77s CPU 1.80s WALL ( 2269 calls) g_psi : 0.05s CPU 0.04s WALL ( 1849 calls) cdiaghg : 13.63s CPU 13.81s WALL ( 2199 calls) cegterg:over : 1.13s CPU 1.08s WALL ( 1849 calls) cegterg:upda : 1.05s CPU 1.02s WALL ( 1849 calls) cegterg:last : 0.24s CPU 0.28s WALL ( 385 calls) cdiaghg:chol : 0.77s CPU 0.78s WALL ( 2199 calls) cdiaghg:inve : 0.52s CPU 0.50s WALL ( 2199 calls) cdiaghg:para : 0.80s CPU 0.81s WALL ( 4398 calls) Called by h_psi: h_psi:vloc : 16.00s CPU 16.40s WALL ( 2269 calls) h_psi:vnl : 4.09s CPU 4.07s WALL ( 2269 calls) add_vuspsi : 2.14s CPU 2.13s WALL ( 2269 calls) General routines calbec : 2.44s CPU 2.47s WALL ( 2654 calls) fft : 0.05s CPU 0.07s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 17.41s CPU 17.91s WALL ( 271724 calls) interpolate : 0.02s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 7.12s CPU 7.18s WALL ( 272147 calls) PWSCF : 0m52.01s CPU 1m 1.08s WALL This run was terminated on: 16:27:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=