Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:40:11 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 45 29 8 2307 1249 188 Max 46 30 9 2312 1282 195 Sum 1627 1069 313 83123 45663 6885 bravais-lattice index = 14 lattice parameter (alat) = 9.2502 a.u. unit-cell volume = 1085.2611 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 9.250209 celldm(2)= 1.000000 celldm(3)= 1.583248 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 1.583248 ) 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 0.631613 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( -0.7916241 ) 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 ) ( 0.7916241 ) 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 ) ( -0.7916241 ) 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 ) ( -0.7916241 ) 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 ) ( 0.7916241 ) 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 ) ( 0.7916241 ) 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 ) ( 0.7916241 ) 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 ) ( -0.7916241 ) 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 ) ( 0.7916241 ) 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 ) ( 0.7916241 ) 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 ) ( -0.7916241 ) 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 ) ( -0.7916241 ) 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 0.2105376), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2105376), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2105376), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2105376), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2105376), 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: 83123 G-vectors FFT dimensions: ( 50, 50, 80) Smooth grid: 45663 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 316, 86) NL pseudopotentials 0.49 Mb ( 158, 204) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2309) G-vector shells 0.01 Mb ( 1111) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 316, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.97857, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 7.7 total cpu time spent up to now is 10.0 secs total energy = -710.65533403 Ry Harris-Foulkes estimate = -710.74690014 Ry estimated scf accuracy < 0.15811975 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 4.9 total cpu time spent up to now is 13.4 secs total energy = -710.68342516 Ry Harris-Foulkes estimate = -710.71425158 Ry estimated scf accuracy < 0.05098716 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-05, avg # of iterations = 5.3 total cpu time spent up to now is 16.9 secs total energy = -710.69697415 Ry Harris-Foulkes estimate = -710.69820188 Ry estimated scf accuracy < 0.00252243 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-06, avg # of iterations = 7.3 total cpu time spent up to now is 20.9 secs total energy = -710.69758710 Ry Harris-Foulkes estimate = -710.69758537 Ry estimated scf accuracy < 0.00005689 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-08, avg # of iterations = 4.7 total cpu time spent up to now is 23.9 secs total energy = -710.69760393 Ry Harris-Foulkes estimate = -710.69760502 Ry estimated scf accuracy < 0.00000522 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 3.8 total cpu time spent up to now is 26.6 secs total energy = -710.69760509 Ry Harris-Foulkes estimate = -710.69760511 Ry estimated scf accuracy < 0.00000032 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-10, avg # of iterations = 5.7 total cpu time spent up to now is 30.0 secs total energy = -710.69760522 Ry Harris-Foulkes estimate = -710.69760522 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 4.5 total cpu time spent up to now is 32.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5719 PWs) bands (ev): -31.7329 -31.7329 -31.7274 -31.7274 -13.1375 -13.1375 -13.1210 -13.1210 -12.7825 -12.7825 -12.7728 -12.7728 -12.7701 -12.7701 -12.7104 -12.7104 -5.7528 -5.7528 -5.7437 -5.7437 -5.6632 -5.6632 -5.6142 -5.6142 -5.5898 -5.5898 -5.5884 -5.5884 -5.5832 -5.5832 -5.5711 -5.5711 -4.9948 -4.9948 -4.9614 -4.9614 -4.8096 -4.8096 -4.7540 -4.7540 -4.7356 -4.7356 -4.7183 -4.7183 -4.7017 -4.7017 -4.6839 -4.6839 -4.6765 -4.6765 -4.6497 -4.6497 -4.5965 -4.5965 -4.5616 -4.5616 0.8729 0.8729 2.3015 2.3015 5.4675 5.4675 7.6164 7.6164 7.8713 7.8713 8.3725 8.3725 8.6496 8.6496 9.5252 9.5252 9.9685 9.9685 10.2779 10.2779 11.5116 11.5116 11.5173 11.5173 11.9045 11.9045 12.1636 12.1636 12.2747 12.2747 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 0.0038 0.0038 0.0000 0.0000 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 0.2105 ( 5684 PWs) bands (ev): -31.7315 -31.7315 -31.7288 -31.7288 -13.1325 -13.1325 -13.1243 -13.1243 -12.7800 -12.7800 -12.7751 -12.7751 -12.7562 -12.7562 -12.7262 -12.7262 -5.7505 -5.7505 -5.7460 -5.7460 -5.6526 -5.6526 -5.6298 -5.6298 -5.5837 -5.5837 -5.5836 -5.5836 -5.5817 -5.5817 -5.5751 -5.5751 -4.9894 -4.9894 -4.9736 -4.9736 -4.7881 -4.7881 -4.7528 -4.7528 -4.7461 -4.7461 -4.7291 -4.7291 -4.6933 -4.6933 -4.6855 -4.6855 -4.6680 -4.6680 -4.6552 -4.6552 -4.5909 -4.5909 -4.5734 -4.5734 1.1240 1.1240 1.7885 1.7885 6.4490 6.4490 7.7821 7.7821 8.0390 8.0390 8.1359 8.1359 8.4129 8.4129 8.4228 8.4228 9.7561 9.7561 10.2874 10.2874 11.6452 11.6452 11.6662 11.6662 11.8847 11.8848 11.9980 11.9980 12.1724 12.1724 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 0.0000 0.0000 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 ( 5717 PWs) bands (ev): -31.7326 -31.7326 -31.7271 -31.7271 -13.1380 -13.1380 -13.1217 -13.1217 -12.7833 -12.7833 -12.7745 -12.7745 -12.7690 -12.7690 -12.7103 -12.7103 -5.7516 -5.7516 -5.7429 -5.7429 -5.6645 -5.6645 -5.6444 -5.6444 -5.6207 -5.6207 -5.5927 -5.5927 -5.5793 -5.5793 -5.5752 -5.5752 -4.9606 -4.9606 -4.9385 -4.9385 -4.8329 -4.8329 -4.7980 -4.7980 -4.7650 -4.7650 -4.7443 -4.7443 -4.7059 -4.7059 -4.6708 -4.6708 -4.6350 -4.6350 -4.6217 -4.6217 -4.5892 -4.5892 -4.5731 -4.5731 1.2479 1.2479 2.6767 2.6767 5.2130 5.2130 6.7972 6.7972 7.0994 7.0994 7.8401 7.8401 8.7201 8.7201 9.9093 9.9093 10.2209 10.2209 11.0172 11.0172 11.1506 11.1506 11.4264 11.4264 12.0035 12.0036 12.0405 12.0405 12.2955 12.2956 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 0.0000 0.0000 0.0000 0.0000 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 0.2105 ( 5695 PWs) bands (ev): -31.7312 -31.7312 -31.7285 -31.7285 -13.1331 -13.1331 -13.1249 -13.1249 -12.7808 -12.7808 -12.7761 -12.7761 -12.7559 -12.7559 -12.7262 -12.7262 -5.7495 -5.7495 -5.7451 -5.7451 -5.6580 -5.6580 -5.6480 -5.6480 -5.6147 -5.6147 -5.6006 -5.6006 -5.5775 -5.5775 -5.5754 -5.5754 -4.9568 -4.9568 -4.9462 -4.9462 -4.8213 -4.8213 -4.8026 -4.8026 -4.7682 -4.7682 -4.7574 -4.7574 -4.6764 -4.6764 -4.6617 -4.6617 -4.6419 -4.6419 -4.6318 -4.6318 -4.5896 -4.5896 -4.5829 -4.5829 1.4952 1.4952 2.1547 2.1547 5.8398 5.8398 6.6650 6.6650 7.3718 7.3718 8.0234 8.0234 8.4424 8.4424 8.9623 8.9623 10.4954 10.4954 10.9262 10.9262 11.4243 11.4243 11.5466 11.5466 11.8584 11.8584 11.9005 11.9005 12.2535 12.2536 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 0.0000 0.0000 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 ( 5724 PWs) bands (ev): -31.7320 -31.7320 -31.7266 -31.7266 -13.1386 -13.1386 -13.1228 -13.1228 -12.7844 -12.7844 -12.7777 -12.7777 -12.7660 -12.7660 -12.7101 -12.7101 -5.7504 -5.7504 -5.7422 -5.7422 -5.7182 -5.7182 -5.7117 -5.7117 -5.6235 -5.6235 -5.5932 -5.5932 -5.5786 -5.5786 -5.5703 -5.5703 -4.9400 -4.9400 -4.9156 -4.9156 -4.8791 -4.8791 -4.8573 -4.8573 -4.7760 -4.7760 -4.7220 -4.7220 -4.6991 -4.6991 -4.6557 -4.6557 -4.6367 -4.6367 -4.6101 -4.6101 -4.5793 -4.5793 -4.5445 -4.5445 2.2840 2.2840 3.7306 3.7306 3.9457 3.9457 5.4035 5.4035 6.8069 6.8069 8.0144 8.0144 8.8394 8.8394 9.2125 9.2125 9.3798 9.3798 10.6097 10.6097 10.7574 10.7574 11.2009 11.2009 11.6070 11.6070 11.7799 11.7799 11.9454 11.9454 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 0.9941 0.9941 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 0.2105 ( 5722 PWs) bands (ev): -31.7307 -31.7307 -31.7280 -31.7280 -13.1338 -13.1338 -13.1259 -13.1259 -12.7819 -12.7819 -12.7777 -12.7777 -12.7547 -12.7547 -12.7258 -12.7258 -5.7485 -5.7485 -5.7444 -5.7444 -5.7160 -5.7160 -5.7128 -5.7128 -5.6139 -5.6139 -5.5978 -5.5978 -5.5781 -5.5781 -5.5745 -5.5745 -4.9368 -4.9368 -4.9252 -4.9252 -4.8708 -4.8708 -4.8602 -4.8602 -4.7681 -4.7681 -4.7461 -4.7461 -4.6690 -4.6690 -4.6553 -4.6553 -4.6350 -4.6350 -4.6116 -4.6116 -4.5820 -4.5820 -4.5583 -4.5583 2.5145 2.5145 3.1356 3.1356 4.3431 4.3431 4.9675 4.9675 7.6966 7.6966 8.2265 8.2265 8.7591 8.7591 9.2392 9.2392 9.4817 9.4817 9.8954 9.8954 10.9861 10.9861 11.2066 11.2066 11.3844 11.3844 11.6693 11.6693 12.0774 12.0774 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 0.0860 0.0860 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 ( 5700 PWs) bands (ev): -31.7321 -31.7321 -31.7267 -31.7267 -13.1383 -13.1383 -13.1224 -13.1224 -12.7840 -12.7840 -12.7758 -12.7758 -12.7678 -12.7678 -12.7102 -12.7102 -5.7564 -5.7564 -5.7491 -5.7491 -5.7031 -5.7031 -5.6937 -5.6937 -5.6346 -5.6346 -5.5877 -5.5877 -5.5760 -5.5760 -5.5660 -5.5660 -4.9411 -4.9411 -4.9230 -4.9230 -4.8620 -4.8620 -4.8493 -4.8493 -4.7738 -4.7738 -4.7522 -4.7522 -4.6964 -4.6964 -4.6700 -4.6700 -4.6288 -4.6288 -4.5934 -4.5934 -4.5751 -4.5751 -4.5529 -4.5529 1.9608 1.9608 3.3985 3.3985 4.4752 4.4752 6.0214 6.0214 6.8677 6.8677 7.2033 7.2033 8.4638 8.4638 9.1437 9.1437 10.1243 10.1243 10.8521 10.8521 11.3381 11.3381 11.4290 11.4290 11.4789 11.4789 11.5511 11.5511 12.4086 12.4086 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 0.0000 0.0000 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 0.2105 ( 5730 PWs) bands (ev): -31.7308 -31.7308 -31.7281 -31.7281 -13.1336 -13.1336 -13.1257 -13.1257 -12.7816 -12.7816 -12.7769 -12.7769 -12.7555 -12.7555 -12.7260 -12.7260 -5.7548 -5.7548 -5.7511 -5.7511 -5.7017 -5.7017 -5.6947 -5.6947 -5.6252 -5.6252 -5.5969 -5.5969 -5.5762 -5.5762 -5.5649 -5.5649 -4.9406 -4.9406 -4.9256 -4.9256 -4.8609 -4.8609 -4.8491 -4.8491 -4.7725 -4.7725 -4.7618 -4.7618 -4.6823 -4.6823 -4.6610 -4.6610 -4.6231 -4.6231 -4.6024 -4.6024 -4.5810 -4.5810 -4.5615 -4.5615 2.1991 2.1991 2.8440 2.8440 4.8908 4.8908 5.5711 5.5711 7.4458 7.4458 7.6651 7.6651 8.0832 8.0832 9.2707 9.2707 10.0246 10.0246 10.8380 10.8380 10.9501 10.9501 11.1385 11.1385 11.7368 11.7368 11.7596 11.7596 12.2286 12.2287 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 0.0000 0.0000 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 ( 5732 PWs) bands (ev): -31.7319 -31.7319 -31.7264 -31.7264 -13.1384 -13.1384 -13.1227 -13.1227 -12.7842 -12.7842 -12.7758 -12.7758 -12.7678 -12.7678 -12.7102 -12.7102 -5.7659 -5.7659 -5.7623 -5.7623 -5.7358 -5.7358 -5.7206 -5.7206 -5.6351 -5.6351 -5.5876 -5.5876 -5.5714 -5.5714 -5.5567 -5.5567 -4.9347 -4.9347 -4.9135 -4.9135 -4.8920 -4.8920 -4.8882 -4.8882 -4.7748 -4.7748 -4.7410 -4.7410 -4.6931 -4.6931 -4.6656 -4.6656 -4.6272 -4.6272 -4.5789 -4.5789 -4.5642 -4.5642 -4.5307 -4.5307 2.9557 2.9557 3.5088 3.5088 4.4401 4.4401 4.9559 4.9559 6.5575 6.5575 7.3752 7.3752 7.9769 7.9769 8.3054 8.3054 10.3778 10.3778 10.7269 10.7269 11.2093 11.2093 11.3058 11.3058 11.4622 11.4622 11.6408 11.6408 11.9777 11.9777 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 0.0000 0.0000 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 0.2105 ( 5727 PWs) bands (ev): -31.7305 -31.7305 -31.7278 -31.7278 -13.1337 -13.1337 -13.1258 -13.1258 -12.7817 -12.7817 -12.7769 -12.7769 -12.7554 -12.7554 -12.7260 -12.7260 -5.7656 -5.7656 -5.7628 -5.7628 -5.7340 -5.7340 -5.7213 -5.7213 -5.6272 -5.6272 -5.5945 -5.5945 -5.5721 -5.5721 -5.5556 -5.5556 -4.9350 -4.9350 -4.9168 -4.9168 -4.8918 -4.8918 -4.8871 -4.8871 -4.7722 -4.7722 -4.7433 -4.7433 -4.6866 -4.6866 -4.6655 -4.6655 -4.6159 -4.6159 -4.5845 -4.5845 -4.5638 -4.5638 -4.5439 -4.5439 3.1530 3.1530 3.5238 3.5238 4.1894 4.1894 4.5538 4.5538 6.8701 6.8701 7.5318 7.5318 8.2277 8.2277 9.0166 9.0166 10.2151 10.2152 10.3640 10.3640 11.0005 11.0005 11.2304 11.2304 11.4354 11.4354 11.5926 11.5926 11.6831 11.6831 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 0.0000 0.0000 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 9.4495 ev ! total energy = -710.69760522 Ry Harris-Foulkes estimate = -710.69760522 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -259.27237706 Ry hartree contribution = 177.72690362 Ry xc contribution = -209.48886483 Ry ewald contribution = -419.66316666 Ry smearing contrib. (-TS) = -0.00010029 Ry convergence has been achieved in 8 iterations Writing output data file CaIn2.save init_run : 1.06s CPU 1.29s WALL ( 1 calls) electrons : 28.99s CPU 29.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.78s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 24.95s CPU 25.39s WALL ( 9 calls) sum_band : 3.10s CPU 3.14s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.92s CPU 0.95s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 190 calls) cegterg : 24.10s CPU 24.34s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.63s WALL ( 90 calls) addusdens : 0.58s CPU 0.59s WALL ( 9 calls) Called by *egterg: h_psi : 11.12s CPU 11.30s WALL ( 612 calls) s_psi : 1.10s CPU 1.09s WALL ( 612 calls) g_psi : 0.03s CPU 0.03s WALL ( 512 calls) cdiaghg : 9.36s CPU 9.52s WALL ( 592 calls) cegterg:over : 1.14s CPU 1.09s WALL ( 512 calls) cegterg:upda : 1.11s CPU 1.02s WALL ( 512 calls) cegterg:last : 0.22s CPU 0.24s WALL ( 90 calls) cdiaghg:chol : 0.53s CPU 0.56s WALL ( 592 calls) cdiaghg:inve : 0.36s CPU 0.41s WALL ( 592 calls) cdiaghg:para : 0.78s CPU 0.76s WALL ( 1184 calls) Called by h_psi: h_psi:vloc : 8.80s CPU 8.91s WALL ( 612 calls) h_psi:vnl : 2.30s CPU 2.33s WALL ( 612 calls) add_vuspsi : 1.30s CPU 1.27s WALL ( 612 calls) General routines calbec : 1.30s CPU 1.39s WALL ( 702 calls) fft : 0.12s CPU 0.10s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 9.42s CPU 9.54s WALL ( 113772 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 3.76s CPU 3.79s WALL ( 114117 calls) PWSCF : 32.73s CPU 34.75s WALL This run was terminated on: 16:40:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=