Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59:12 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ga.rel-pbe-dnl-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 13 3 2252 1395 199 Max 19 14 4 2273 1436 224 Sum 1345 967 283 162939 101417 15257 bravais-lattice index = 14 lattice parameter (alat) = 8.6020 a.u. unit-cell volume = 2260.1454 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.602033 celldm(2)= 1.000000 celldm(3)= 4.100176 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 4.100176 ) 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 0.243892 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Sn 14.00 118.71000 Sn( 1.00) Sr 10.00 87.62000 Sr( 1.00) Ga 13.00 69.72300 Ga( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.0500879 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0500879 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.0500879 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.0500879 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0500879 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0500879 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0500879 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.0500879 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0500879 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0500879 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.0500879 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.0500879 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0812973), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0812973), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0812973), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0812973), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0812973), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 162939 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 101417 G-vectors FFT dimensions: ( 40, 40, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 356, 178) NL pseudopotentials 1.11 Mb ( 178, 408) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2271) G-vector shells 0.01 Mb ( 1073) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.87 Mb ( 356, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.22 Mb ( 408, 2, 178) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 147.95438, renormalised to 148.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 59.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 6.9 total cpu time spent up to now is 30.1 secs total energy = -1616.87238137 Ry Harris-Foulkes estimate = -1617.05099654 Ry estimated scf accuracy < 0.27890433 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 6.5 total cpu time spent up to now is 45.8 secs total energy = -1616.64976821 Ry Harris-Foulkes estimate = -1617.33270334 Ry estimated scf accuracy < 2.47601302 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 5.8 total cpu time spent up to now is 58.7 secs total energy = -1617.00074882 Ry Harris-Foulkes estimate = -1617.01793856 Ry estimated scf accuracy < 0.05804913 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 3.1 total cpu time spent up to now is 68.1 secs total energy = -1617.00830199 Ry Harris-Foulkes estimate = -1617.00932315 Ry estimated scf accuracy < 0.00286918 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 6.4 total cpu time spent up to now is 81.9 secs total energy = -1617.00898591 Ry Harris-Foulkes estimate = -1617.00906122 Ry estimated scf accuracy < 0.00015666 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 2.3 total cpu time spent up to now is 91.3 secs total energy = -1617.00902982 Ry Harris-Foulkes estimate = -1617.00903365 Ry estimated scf accuracy < 0.00001651 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.7 total cpu time spent up to now is 99.8 secs total energy = -1617.00903306 Ry Harris-Foulkes estimate = -1617.00903306 Ry estimated scf accuracy < 0.00000039 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 3.8 total cpu time spent up to now is 110.8 secs total energy = -1617.00903323 Ry Harris-Foulkes estimate = -1617.00903324 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-11, avg # of iterations = 2.4 total cpu time spent up to now is 119.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12773 PWs) bands (ev): -26.7302 -26.7302 -26.7302 -26.7302 -26.0994 -26.0994 -26.0993 -26.0993 -12.5263 -12.5263 -12.5262 -12.5262 -12.5255 -12.5255 -12.5253 -12.5253 -12.4934 -12.4934 -12.4934 -12.4934 -12.4931 -12.4931 -12.4930 -12.4930 -11.5054 -11.5054 -11.5051 -11.5051 -11.5026 -11.5026 -11.5023 -11.5023 -11.4739 -11.4739 -11.4731 -11.4731 -11.4726 -11.4726 -11.4719 -11.4719 -11.4551 -11.4551 -11.4550 -11.4550 -11.4549 -11.4549 -11.4549 -11.4549 -9.5233 -9.5233 -9.5229 -9.5229 -8.9810 -8.9810 -8.9806 -8.9806 -8.4187 -8.4187 -8.4183 -8.4183 -8.3345 -8.3345 -8.3344 -8.3344 -7.9034 -7.9034 -7.9014 -7.9014 -7.8118 -7.8118 -7.8118 -7.8118 -6.0205 -6.0205 -6.0203 -6.0203 -6.0165 -6.0165 -6.0165 -6.0165 -5.9973 -5.9973 -5.9971 -5.9971 -5.9964 -5.9964 -5.9963 -5.9963 -5.5757 -5.5757 -5.5756 -5.5756 -5.5545 -5.5545 -5.5543 -5.5543 -5.5521 -5.5521 -5.5519 -5.5519 -5.5518 -5.5518 -5.5516 -5.5516 -5.5372 -5.5372 -5.5371 -5.5371 -5.5350 -5.5350 -5.5349 -5.5349 -0.4035 -0.4035 -0.2111 -0.2111 0.0913 0.0913 0.3620 0.3620 4.2993 4.2993 5.0389 5.0389 5.7744 5.7744 7.0895 7.0895 8.0292 8.0292 8.2239 8.2239 8.2446 8.2446 8.3661 8.3661 8.4347 8.4347 8.6338 8.6338 8.8570 8.8570 8.9401 8.9401 9.2108 9.2108 9.2827 9.2827 9.3393 9.3393 9.3732 9.3732 10.0637 10.0637 10.3941 10.3941 10.4502 10.4502 10.5085 10.5085 10.5509 10.5509 10.6589 10.6589 10.7494 10.7494 10.8157 10.8157 11.2534 11.2534 11.4694 11.4694 11.7067 11.7067 11.8871 11.8871 11.9009 11.9009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4001 0.4001 0.0034 0.0034 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0813 ( 12744 PWs) bands (ev): -26.7302 -26.7302 -26.7302 -26.7302 -26.0994 -26.0994 -26.0994 -26.0994 -12.5263 -12.5263 -12.5262 -12.5262 -12.5254 -12.5254 -12.5253 -12.5253 -12.4934 -12.4934 -12.4934 -12.4934 -12.4931 -12.4931 -12.4930 -12.4930 -11.5053 -11.5053 -11.5052 -11.5052 -11.5025 -11.5025 -11.5024 -11.5024 -11.4738 -11.4738 -11.4734 -11.4734 -11.4724 -11.4724 -11.4720 -11.4720 -11.4551 -11.4551 -11.4550 -11.4550 -11.4549 -11.4549 -11.4549 -11.4549 -9.5232 -9.5232 -9.5230 -9.5230 -8.9809 -8.9809 -8.9807 -8.9807 -8.4186 -8.4186 -8.4184 -8.4184 -8.3344 -8.3344 -8.3344 -8.3344 -7.9029 -7.9029 -7.9019 -7.9019 -7.8118 -7.8118 -7.8118 -7.8118 -6.0204 -6.0204 -6.0202 -6.0202 -6.0166 -6.0166 -6.0165 -6.0165 -5.9972 -5.9972 -5.9971 -5.9971 -5.9964 -5.9964 -5.9963 -5.9963 -5.5756 -5.5756 -5.5756 -5.5756 -5.5544 -5.5544 -5.5543 -5.5543 -5.5520 -5.5520 -5.5519 -5.5519 -5.5517 -5.5517 -5.5516 -5.5516 -5.5372 -5.5372 -5.5371 -5.5371 -5.5350 -5.5350 -5.5349 -5.5349 -0.3692 -0.3692 -0.2800 -0.2800 0.1790 0.1790 0.3074 0.3074 4.4251 4.4251 4.7555 4.7555 6.1553 6.1553 6.7512 6.7512 8.0630 8.0630 8.1527 8.1527 8.2786 8.2786 8.3675 8.3675 8.5954 8.5954 8.8075 8.8075 8.8414 8.8414 8.9737 8.9737 9.1676 9.1676 9.1784 9.1784 9.2609 9.2609 9.3045 9.3045 10.1435 10.1435 10.3387 10.3387 10.4226 10.4226 10.4829 10.4829 10.4937 10.4937 10.5692 10.5692 10.9194 10.9194 11.0395 11.0395 11.2577 11.2577 11.4439 11.4439 11.5863 11.5863 12.0041 12.0041 12.0117 12.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9409 0.9409 0.8785 0.8785 0.0165 0.0165 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 12755 PWs) bands (ev): -26.7287 -26.7287 -26.7287 -26.7287 -26.0976 -26.0976 -26.0976 -26.0976 -12.5252 -12.5252 -12.5252 -12.5252 -12.5249 -12.5249 -12.5248 -12.5248 -12.4934 -12.4934 -12.4933 -12.4933 -12.4929 -12.4929 -12.4928 -12.4928 -11.5034 -11.5034 -11.5033 -11.5033 -11.5018 -11.5018 -11.5017 -11.5017 -11.4744 -11.4744 -11.4738 -11.4738 -11.4735 -11.4735 -11.4730 -11.4730 -11.4547 -11.4547 -11.4543 -11.4543 -11.4541 -11.4541 -11.4536 -11.4536 -9.5307 -9.5307 -9.5304 -9.5304 -8.9907 -8.9907 -8.9903 -8.9903 -8.4211 -8.4211 -8.4208 -8.4208 -8.3562 -8.3562 -8.3561 -8.3561 -7.9068 -7.9068 -7.9053 -7.9053 -7.8374 -7.8374 -7.8374 -7.8374 -6.0195 -6.0195 -6.0194 -6.0194 -6.0164 -6.0164 -6.0162 -6.0162 -6.0045 -6.0045 -6.0043 -6.0043 -5.9912 -5.9912 -5.9911 -5.9911 -5.5736 -5.5736 -5.5735 -5.5735 -5.5602 -5.5602 -5.5600 -5.5600 -5.5522 -5.5522 -5.5521 -5.5521 -5.5472 -5.5472 -5.5471 -5.5471 -5.5417 -5.5417 -5.5416 -5.5416 -5.5296 -5.5296 -5.5295 -5.5295 0.0045 0.0045 0.1630 0.1630 0.4187 0.4187 0.6286 0.6286 4.4310 4.4310 4.7299 4.7299 5.5705 5.5705 5.7621 5.7621 6.3223 6.3223 6.7346 6.7346 6.9156 6.9156 7.8747 7.8747 7.9267 7.9267 7.9897 7.9897 8.1172 8.1172 8.1327 8.1327 8.7088 8.7088 9.0390 9.0390 9.8161 9.8161 10.1695 10.1695 10.2040 10.2040 10.3614 10.3614 10.9733 10.9733 11.0721 11.0721 11.0849 11.0849 11.3595 11.3595 11.6974 11.6974 11.7295 11.7295 11.7542 11.7542 11.9296 11.9296 12.1051 12.1051 12.3293 12.3293 12.5175 12.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0813 ( 12736 PWs) bands (ev): -26.7287 -26.7287 -26.7287 -26.7287 -26.0976 -26.0976 -26.0976 -26.0976 -12.5252 -12.5252 -12.5252 -12.5252 -12.5249 -12.5249 -12.5249 -12.5249 -12.4934 -12.4934 -12.4933 -12.4933 -12.4929 -12.4929 -12.4928 -12.4928 -11.5034 -11.5034 -11.5033 -11.5033 -11.5018 -11.5018 -11.5017 -11.5017 -11.4743 -11.4743 -11.4740 -11.4740 -11.4733 -11.4733 -11.4731 -11.4731 -11.4547 -11.4547 -11.4545 -11.4545 -11.4539 -11.4539 -11.4537 -11.4537 -9.5306 -9.5306 -9.5305 -9.5305 -8.9906 -8.9906 -8.9904 -8.9904 -8.4210 -8.4210 -8.4209 -8.4209 -8.3562 -8.3562 -8.3561 -8.3561 -7.9064 -7.9064 -7.9056 -7.9056 -7.8374 -7.8374 -7.8374 -7.8374 -6.0194 -6.0194 -6.0194 -6.0194 -6.0163 -6.0163 -6.0162 -6.0162 -6.0044 -6.0044 -6.0044 -6.0044 -5.9911 -5.9911 -5.9911 -5.9911 -5.5735 -5.5735 -5.5735 -5.5735 -5.5601 -5.5601 -5.5600 -5.5600 -5.5522 -5.5522 -5.5521 -5.5521 -5.5472 -5.5472 -5.5471 -5.5471 -5.5416 -5.5416 -5.5416 -5.5416 -5.5295 -5.5295 -5.5295 -5.5295 0.0331 0.0331 0.1070 0.1070 0.4872 0.4872 0.5868 0.5868 4.4976 4.4976 4.6453 4.6453 5.6196 5.6196 5.7125 5.7125 6.3871 6.3871 6.5480 6.5480 7.2387 7.2387 7.7163 7.7163 7.8953 7.8953 7.9487 7.9487 8.0558 8.0558 8.1006 8.1006 8.8670 8.8670 9.0051 9.0051 9.8704 9.8704 10.0057 10.0057 10.3667 10.3667 10.4953 10.4953 10.8210 10.8210 11.1245 11.1245 11.2278 11.2278 11.2706 11.2706 11.4406 11.4406 11.7288 11.7288 11.8055 11.8055 11.9987 11.9987 12.0919 12.0919 12.3033 12.3033 12.4184 12.4184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4619-0.0000 ( 12668 PWs) bands (ev): -26.7264 -26.7264 -26.7264 -26.7264 -26.0947 -26.0947 -26.0947 -26.0947 -12.5245 -12.5245 -12.5243 -12.5243 -12.5233 -12.5233 -12.5231 -12.5231 -12.4939 -12.4939 -12.4935 -12.4935 -12.4923 -12.4923 -12.4919 -12.4919 -11.5018 -11.5018 -11.5016 -11.5016 -11.4996 -11.4996 -11.4994 -11.4994 -11.4770 -11.4770 -11.4765 -11.4765 -11.4731 -11.4731 -11.4725 -11.4725 -11.4542 -11.4542 -11.4532 -11.4532 -11.4525 -11.4525 -11.4516 -11.4516 -9.5437 -9.5437 -9.5435 -9.5435 -9.0077 -9.0077 -9.0072 -9.0072 -8.4337 -8.4337 -8.4336 -8.4336 -8.3805 -8.3805 -8.3803 -8.3803 -7.9242 -7.9242 -7.9232 -7.9232 -7.8641 -7.8641 -7.8637 -7.8637 -6.0175 -6.0175 -6.0173 -6.0173 -6.0131 -6.0131 -6.0129 -6.0129 -6.0082 -6.0082 -6.0080 -6.0080 -5.9937 -5.9937 -5.9934 -5.9934 -5.5697 -5.5697 -5.5694 -5.5694 -5.5620 -5.5620 -5.5618 -5.5618 -5.5544 -5.5544 -5.5541 -5.5541 -5.5453 -5.5453 -5.5449 -5.5449 -5.5416 -5.5416 -5.5413 -5.5413 -5.5281 -5.5281 -5.5280 -5.5280 1.0881 1.0881 1.1471 1.1471 1.2664 1.2664 1.3261 1.3261 3.1644 3.1644 3.2742 3.2742 3.7198 3.7198 3.9146 3.9146 6.4507 6.4507 6.8451 6.8451 7.2658 7.2658 7.3157 7.3157 7.4016 7.4016 7.4392 7.4392 7.5962 7.5962 7.7170 7.7170 7.8211 7.8211 8.2412 8.2412 9.2155 9.2155 9.4489 9.4489 9.8993 9.8993 9.9851 9.9851 10.3789 10.3789 11.1851 11.1851 11.5131 11.5131 11.9873 11.9873 12.0391 12.0391 12.3973 12.3973 12.5784 12.5784 12.6244 12.6244 12.6741 12.6741 13.0092 13.0092 13.0355 13.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3203 0.3203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0813 ( 12673 PWs) bands (ev): -26.7264 -26.7264 -26.7264 -26.7264 -26.0947 -26.0947 -26.0947 -26.0947 -12.5244 -12.5244 -12.5243 -12.5243 -12.5233 -12.5233 -12.5232 -12.5232 -12.4938 -12.4938 -12.4937 -12.4937 -12.4921 -12.4921 -12.4920 -12.4920 -11.5017 -11.5017 -11.5016 -11.5016 -11.4996 -11.4996 -11.4995 -11.4995 -11.4769 -11.4769 -11.4767 -11.4767 -11.4730 -11.4730 -11.4727 -11.4727 -11.4540 -11.4540 -11.4536 -11.4536 -11.4522 -11.4522 -11.4517 -11.4517 -9.5437 -9.5437 -9.5436 -9.5436 -9.0076 -9.0076 -9.0074 -9.0074 -8.4337 -8.4337 -8.4336 -8.4336 -8.3804 -8.3804 -8.3803 -8.3803 -7.9239 -7.9239 -7.9235 -7.9235 -7.8640 -7.8640 -7.8638 -7.8638 -6.0174 -6.0174 -6.0173 -6.0173 -6.0130 -6.0130 -6.0129 -6.0129 -6.0081 -6.0081 -6.0081 -6.0081 -5.9936 -5.9936 -5.9935 -5.9935 -5.5696 -5.5696 -5.5695 -5.5695 -5.5619 -5.5619 -5.5618 -5.5618 -5.5543 -5.5543 -5.5542 -5.5542 -5.5452 -5.5452 -5.5450 -5.5450 -5.5415 -5.5415 -5.5414 -5.5414 -5.5281 -5.5281 -5.5280 -5.5280 1.0998 1.0998 1.1281 1.1281 1.2856 1.2856 1.3142 1.3142 3.1868 3.1868 3.2403 3.2403 3.7737 3.7737 3.8697 3.8697 6.5287 6.5287 6.7147 6.7147 7.2804 7.2804 7.3283 7.3283 7.4413 7.4413 7.4903 7.4903 7.5955 7.5955 7.6776 7.6776 7.8798 7.8798 8.0867 8.0867 9.3466 9.3466 9.5444 9.5444 9.7402 9.7402 10.0266 10.0266 10.4514 10.4514 10.8427 10.8427 11.7751 11.7751 11.9978 11.9978 12.0231 12.0231 12.2629 12.2629 12.6450 12.6450 12.6693 12.6693 12.7665 12.7665 12.9379 12.9379 13.2161 13.2161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 12695 PWs) bands (ev): -26.7269 -26.7269 -26.7269 -26.7269 -26.0953 -26.0953 -26.0953 -26.0953 -12.5245 -12.5245 -12.5242 -12.5242 -12.5237 -12.5237 -12.5237 -12.5237 -12.4936 -12.4936 -12.4935 -12.4935 -12.4926 -12.4926 -12.4921 -12.4921 -11.5015 -11.5015 -11.5013 -11.5013 -11.5003 -11.5003 -11.5002 -11.5002 -11.4767 -11.4767 -11.4756 -11.4756 -11.4734 -11.4734 -11.4731 -11.4731 -11.4541 -11.4541 -11.4533 -11.4533 -11.4531 -11.4531 -11.4521 -11.4521 -9.5409 -9.5409 -9.5407 -9.5407 -9.0047 -9.0047 -9.0029 -9.0029 -8.4258 -8.4258 -8.4256 -8.4256 -8.3819 -8.3819 -8.3818 -8.3818 -7.9140 -7.9140 -7.9127 -7.9127 -7.8667 -7.8667 -7.8662 -7.8662 -6.0225 -6.0225 -6.0185 -6.0185 -6.0137 -6.0137 -6.0133 -6.0133 -6.0081 -6.0081 -6.0047 -6.0047 -5.9963 -5.9963 -5.9867 -5.9867 -5.5762 -5.5762 -5.5687 -5.5687 -5.5617 -5.5617 -5.5596 -5.5596 -5.5575 -5.5575 -5.5495 -5.5495 -5.5459 -5.5459 -5.5446 -5.5446 -5.5422 -5.5422 -5.5416 -5.5416 -5.5287 -5.5287 -5.5267 -5.5267 0.7619 0.7619 0.8554 0.8554 1.0320 1.0320 1.1409 1.1409 3.7732 3.7732 3.7985 3.7985 4.2700 4.2700 4.3453 4.3453 6.3054 6.3054 6.5806 6.5806 6.6273 6.6273 6.6974 6.6974 7.0292 7.0292 7.0811 7.0811 7.3925 7.3925 8.0340 8.0340 8.3742 8.3742 8.5925 8.5925 9.8098 9.8098 10.4752 10.4752 10.5784 10.5784 11.0975 11.0975 11.1589 11.1589 11.4552 11.4552 11.5403 11.5403 11.5767 11.5767 11.6472 11.6472 11.8462 11.8462 12.2990 12.2990 12.3001 12.3001 12.3715 12.3715 12.7095 12.7095 12.7416 12.7416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0813 ( 12681 PWs) bands (ev): -26.7269 -26.7269 -26.7269 -26.7269 -26.0953 -26.0953 -26.0953 -26.0953 -12.5245 -12.5245 -12.5242 -12.5242 -12.5237 -12.5237 -12.5236 -12.5236 -12.4936 -12.4936 -12.4935 -12.4935 -12.4926 -12.4926 -12.4921 -12.4921 -11.5015 -11.5015 -11.5013 -11.5013 -11.5003 -11.5003 -11.5002 -11.5002 -11.4768 -11.4768 -11.4755 -11.4755 -11.4735 -11.4735 -11.4730 -11.4730 -11.4541 -11.4541 -11.4536 -11.4536 -11.4529 -11.4529 -11.4521 -11.4521 -9.5409 -9.5409 -9.5407 -9.5407 -9.0046 -9.0046 -9.0029 -9.0029 -8.4258 -8.4258 -8.4257 -8.4257 -8.3819 -8.3819 -8.3818 -8.3818 -7.9138 -7.9138 -7.9130 -7.9130 -7.8667 -7.8667 -7.8663 -7.8663 -6.0225 -6.0225 -6.0185 -6.0185 -6.0136 -6.0136 -6.0133 -6.0133 -6.0081 -6.0081 -6.0047 -6.0047 -5.9963 -5.9963 -5.9867 -5.9867 -5.5762 -5.5762 -5.5687 -5.5687 -5.5617 -5.5617 -5.5596 -5.5596 -5.5575 -5.5575 -5.5495 -5.5495 -5.5458 -5.5458 -5.5446 -5.5446 -5.5421 -5.5421 -5.5415 -5.5415 -5.5287 -5.5287 -5.5267 -5.5267 0.7796 0.7796 0.8241 0.8241 1.0671 1.0671 1.1193 1.1193 3.7780 3.7780 3.7929 3.7929 4.2812 4.2812 4.3351 4.3351 6.3619 6.3619 6.5160 6.5160 6.5975 6.5975 6.6829 6.6829 7.0130 7.0130 7.0980 7.0980 7.5747 7.5747 7.8867 7.8867 8.4132 8.4132 8.5212 8.5212 9.9797 9.9797 10.3049 10.3049 10.6882 10.6882 10.9293 10.9293 11.1610 11.1610 11.2967 11.2967 11.6188 11.6188 11.8274 11.8274 11.8724 11.8724 11.9466 11.9466 12.0168 12.0168 12.3667 12.3667 12.3870 12.3870 12.4140 12.4140 12.7038 12.7038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.5774-0.0000 ( 12662 PWs) bands (ev): -26.7257 -26.7257 -26.7257 -26.7257 -26.0938 -26.0938 -26.0938 -26.0938 -12.5243 -12.5243 -12.5237 -12.5237 -12.5228 -12.5228 -12.5228 -12.5228 -12.4937 -12.4937 -12.4936 -12.4936 -12.4924 -12.4924 -12.4917 -12.4917 -11.5009 -11.5009 -11.5005 -11.5005 -11.4988 -11.4988 -11.4987 -11.4987 -11.4783 -11.4783 -11.4767 -11.4767 -11.4737 -11.4737 -11.4729 -11.4729 -11.4537 -11.4537 -11.4528 -11.4528 -11.4526 -11.4526 -11.4512 -11.4512 -9.5474 -9.5474 -9.5472 -9.5472 -9.0134 -9.0134 -9.0106 -9.0106 -8.4289 -8.4289 -8.4288 -8.4288 -8.3971 -8.3971 -8.3969 -8.3969 -7.9189 -7.9189 -7.9179 -7.9179 -7.8837 -7.8837 -7.8827 -7.8827 -6.0238 -6.0238 -6.0221 -6.0221 -6.0134 -6.0134 -6.0104 -6.0104 -6.0069 -6.0069 -6.0048 -6.0048 -5.9935 -5.9935 -5.9894 -5.9894 -5.5764 -5.5764 -5.5713 -5.5713 -5.5642 -5.5642 -5.5568 -5.5568 -5.5566 -5.5566 -5.5488 -5.5488 -5.5446 -5.5446 -5.5442 -5.5442 -5.5433 -5.5433 -5.5368 -5.5368 -5.5307 -5.5307 -5.5255 -5.5255 1.7243 1.7243 1.7541 1.7541 1.7592 1.7592 1.7910 1.7910 2.6762 2.6762 2.7416 2.7416 3.1318 3.1318 3.2227 3.2227 5.8805 5.8805 6.1316 6.1316 6.3134 6.3134 6.6633 6.6633 7.2532 7.2532 7.4680 7.4680 7.5302 7.5302 7.8316 7.8316 7.9472 7.9472 8.0311 8.0311 9.3189 9.3189 10.0027 10.0027 10.7807 10.7807 11.3587 11.3587 11.3874 11.3874 11.4489 11.4489 11.6752 11.6752 11.8037 11.8037 12.2254 12.2254 12.3415 12.3415 12.3661 12.3661 12.9951 12.9951 13.1083 13.1083 13.1759 13.1759 13.2774 13.2774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0813 ( 12674 PWs) bands (ev): -26.7257 -26.7257 -26.7257 -26.7257 -26.0938 -26.0938 -26.0938 -26.0938 -12.5243 -12.5243 -12.5237 -12.5237 -12.5228 -12.5228 -12.5228 -12.5228 -12.4938 -12.4938 -12.4935 -12.4935 -12.4925 -12.4925 -12.4917 -12.4917 -11.5009 -11.5009 -11.5005 -11.5005 -11.4988 -11.4988 -11.4987 -11.4987 -11.4783 -11.4783 -11.4766 -11.4766 -11.4739 -11.4739 -11.4728 -11.4728 -11.4536 -11.4536 -11.4530 -11.4530 -11.4524 -11.4524 -11.4512 -11.4512 -9.5473 -9.5473 -9.5472 -9.5472 -9.0134 -9.0134 -9.0107 -9.0107 -8.4289 -8.4289 -8.4288 -8.4288 -8.3971 -8.3971 -8.3970 -8.3970 -7.9188 -7.9188 -7.9180 -7.9180 -7.8836 -7.8836 -7.8827 -7.8827 -6.0238 -6.0238 -6.0222 -6.0222 -6.0134 -6.0134 -6.0104 -6.0104 -6.0070 -6.0070 -6.0048 -6.0048 -5.9935 -5.9935 -5.9894 -5.9894 -5.5764 -5.5764 -5.5713 -5.5713 -5.5642 -5.5642 -5.5568 -5.5568 -5.5566 -5.5566 -5.5489 -5.5489 -5.5447 -5.5447 -5.5442 -5.5442 -5.5433 -5.5433 -5.5368 -5.5368 -5.5307 -5.5307 -5.5255 -5.5255 1.7279 1.7279 1.7411 1.7411 1.7734 1.7734 1.7862 1.7862 2.6904 2.6904 2.7235 2.7235 3.1496 3.1496 3.2087 3.2087 5.9097 5.9097 6.0478 6.0478 6.4165 6.4165 6.6068 6.6068 7.2911 7.2911 7.4033 7.4033 7.5971 7.5971 7.7851 7.7851 7.9365 7.9365 8.0439 8.0439 9.4582 9.4582 9.7831 9.7831 10.9377 10.9377 11.1760 11.1760 11.4300 11.4300 11.4771 11.4771 11.8049 11.8049 11.9782 11.9782 12.1473 12.1473 12.2305 12.2305 12.3826 12.3826 12.7563 12.7563 13.0369 13.0369 13.0634 13.0634 13.2576 13.2577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 9.2053 ev ! total energy = -1617.00903324 Ry Harris-Foulkes estimate = -1617.00903324 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -808.03646936 Ry hartree contribution = 511.39802446 Ry xc contribution = -440.09786989 Ry ewald contribution = -880.27256258 Ry smearing contrib. (-TS) = -0.00015587 Ry convergence has been achieved in 9 iterations Writing output data file SrGaSn.save init_run : 3.32s CPU 3.44s WALL ( 1 calls) electrons : 111.47s CPU 112.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 2.91s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 98.33s CPU 99.12s WALL ( 10 calls) sum_band : 11.43s CPU 11.54s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.05s CPU 0.06s WALL ( 10 calls) newd : 1.71s CPU 1.74s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.11s WALL ( 210 calls) cegterg : 96.08s CPU 96.84s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.53s WALL ( 100 calls) addusdens : 0.90s CPU 0.90s WALL ( 10 calls) Called by *egterg: h_psi : 49.83s CPU 50.53s WALL ( 568 calls) s_psi : 6.91s CPU 6.88s WALL ( 568 calls) g_psi : 0.07s CPU 0.07s WALL ( 458 calls) cdiaghg : 30.75s CPU 30.88s WALL ( 548 calls) cegterg:over : 4.31s CPU 4.35s WALL ( 458 calls) cegterg:upda : 3.01s CPU 3.05s WALL ( 458 calls) cegterg:last : 1.14s CPU 1.14s WALL ( 100 calls) cdiaghg:chol : 1.59s CPU 1.54s WALL ( 548 calls) cdiaghg:inve : 1.16s CPU 1.19s WALL ( 548 calls) cdiaghg:para : 2.44s CPU 2.48s WALL ( 1096 calls) Called by h_psi: h_psi:vloc : 39.45s CPU 40.11s WALL ( 568 calls) h_psi:vnl : 10.26s CPU 10.31s WALL ( 568 calls) add_vuspsi : 5.43s CPU 5.45s WALL ( 568 calls) General routines calbec : 6.55s CPU 6.58s WALL ( 668 calls) fft : 0.15s CPU 0.16s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 44.58s CPU 45.35s WALL ( 234960 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 26.95s CPU 27.48s WALL ( 235344 calls) PWSCF : 2m 2.22s CPU 2m 5.75s WALL This run was terminated on: 21: 1:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=