Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:39:51 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 2298 1243 188 Max 47 30 9 2301 1286 195 Sum 1627 1069 313 82787 45615 6885 bravais-lattice index = 14 lattice parameter (alat) = 9.2445 a.u. unit-cell volume = 1082.3928 (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)= 9.244540 celldm(2)= 1.000000 celldm(3)= 1.581971 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 1.581971 ) 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 0.632123 ) 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 ) ( -0.7909853 ) 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 ) ( 0.7909853 ) 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 ) ( -0.7909853 ) 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 ) ( -0.7909853 ) 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 ) ( 0.7909853 ) 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 ) ( 0.7909853 ) 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 ) ( 0.7909853 ) 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 ) ( -0.7909853 ) 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 ) ( 0.7909853 ) 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 ) ( 0.7909853 ) 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 ) ( -0.7909853 ) 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 ) ( -0.7909853 ) 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 0.2107077), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2107077), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2107077), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2107077), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2107077), 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: 82787 G-vectors FFT dimensions: ( 50, 50, 80) Smooth grid: 45615 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 320, 86) NL pseudopotentials 0.50 Mb ( 160, 204) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2300) G-vector shells 0.01 Mb ( 1091) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 320, 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 3.2 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 = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.68E-05, avg # of iterations = 7.8 total cpu time spent up to now is 10.6 secs total energy = -710.98959587 Ry Harris-Foulkes estimate = -711.03603581 Ry estimated scf accuracy < 0.08076358 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 5.2 total cpu time spent up to now is 13.8 secs total energy = -711.00783877 Ry Harris-Foulkes estimate = -711.02734698 Ry estimated scf accuracy < 0.03523461 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 5.1 total cpu time spent up to now is 16.9 secs total energy = -711.01644583 Ry Harris-Foulkes estimate = -711.01644357 Ry estimated scf accuracy < 0.00090761 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 7.2 total cpu time spent up to now is 20.3 secs total energy = -711.01663626 Ry Harris-Foulkes estimate = -711.01664347 Ry estimated scf accuracy < 0.00003319 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 5.0 total cpu time spent up to now is 23.4 secs total energy = -711.01664851 Ry Harris-Foulkes estimate = -711.01664875 Ry estimated scf accuracy < 0.00000236 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 4.3 total cpu time spent up to now is 26.6 secs total energy = -711.01664920 Ry Harris-Foulkes estimate = -711.01664913 Ry estimated scf accuracy < 0.00000017 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 4.7 total cpu time spent up to now is 29.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -31.8187 -31.8187 -31.8130 -31.8130 -13.1155 -13.1155 -13.0910 -13.0910 -12.7565 -12.7565 -12.7285 -12.7285 -12.7179 -12.7179 -12.6972 -12.6972 -5.4598 -5.4598 -5.4513 -5.4513 -5.4251 -5.4251 -5.3700 -5.3700 -5.3666 -5.3666 -5.3635 -5.3635 -5.3593 -5.3593 -5.3313 -5.3313 -4.7208 -4.7208 -4.6567 -4.6567 -4.5879 -4.5879 -4.5363 -4.5363 -4.4906 -4.4906 -4.4785 -4.4785 -4.4404 -4.4404 -4.4197 -4.4197 -4.4023 -4.4023 -4.4001 -4.4001 -4.3690 -4.3690 -4.3298 -4.3298 0.9963 0.9963 2.7965 2.7965 5.0283 5.0283 8.4895 8.4895 8.7213 8.7213 9.7438 9.7438 10.1399 10.1399 10.5692 10.5693 10.6866 10.6866 10.7387 10.7387 10.7489 10.7489 10.9103 10.9103 11.0963 11.0963 11.2284 11.2284 12.2695 12.2695 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 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 k = 0.0000 0.0000 0.2107 ( 5684 PWs) bands (ev): -31.8173 -31.8173 -31.8144 -31.8144 -13.1082 -13.1082 -13.0960 -13.0960 -12.7430 -12.7430 -12.7259 -12.7259 -12.7205 -12.7205 -12.7133 -12.7133 -5.4581 -5.4581 -5.4538 -5.4538 -5.4136 -5.4136 -5.3896 -5.3896 -5.3604 -5.3604 -5.3588 -5.3588 -5.3517 -5.3517 -5.3378 -5.3378 -4.7112 -4.7112 -4.6832 -4.6832 -4.5528 -4.5528 -4.5249 -4.5249 -4.5080 -4.5080 -4.4983 -4.4983 -4.4253 -4.4253 -4.4160 -4.4160 -4.4077 -4.4077 -4.4071 -4.4071 -4.3602 -4.3602 -4.3410 -4.3410 1.2810 1.2810 2.0740 2.0740 6.2544 6.2544 8.4312 8.4312 8.7783 8.7783 9.0153 9.0153 9.5977 9.5977 9.8530 9.8530 10.0262 10.0262 10.7928 10.7928 10.8733 10.8733 10.9356 10.9356 11.3038 11.3038 11.4199 11.4199 11.8836 11.8836 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 0.8330 0.8330 0.0000 0.0000 0.0000 0.0000 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 ( 5681 PWs) bands (ev): -31.8186 -31.8186 -31.8129 -31.8129 -13.1163 -13.1163 -13.0928 -13.0928 -12.7568 -12.7568 -12.7314 -12.7314 -12.7203 -12.7203 -12.6978 -12.6978 -5.4631 -5.4631 -5.4530 -5.4530 -5.4290 -5.4290 -5.3950 -5.3950 -5.3729 -5.3729 -5.3615 -5.3615 -5.3525 -5.3525 -5.3263 -5.3263 -4.6915 -4.6915 -4.6585 -4.6585 -4.5871 -4.5871 -4.5461 -4.5461 -4.5083 -4.5083 -4.4973 -4.4973 -4.4786 -4.4786 -4.4045 -4.4045 -4.3753 -4.3753 -4.3719 -4.3719 -4.3335 -4.3335 -4.3276 -4.3276 1.3461 1.3461 3.0667 3.0667 5.1085 5.1085 7.0371 7.0371 8.0020 8.0020 8.3706 8.3706 9.2340 9.2340 9.3799 9.3799 10.5928 10.5928 10.8172 10.8172 11.3384 11.3384 11.4891 11.4892 11.9018 11.9018 12.1703 12.1703 12.4797 12.4799 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 0.2107 ( 5686 PWs) bands (ev): -31.8171 -31.8171 -31.8143 -31.8143 -13.1094 -13.1094 -13.0976 -13.0976 -12.7435 -12.7435 -12.7286 -12.7286 -12.7231 -12.7231 -12.7138 -12.7138 -5.4609 -5.4609 -5.4559 -5.4559 -5.4194 -5.4194 -5.4027 -5.4027 -5.3679 -5.3679 -5.3624 -5.3624 -5.3473 -5.3473 -5.3342 -5.3342 -4.6860 -4.6860 -4.6706 -4.6706 -4.5715 -4.5715 -4.5484 -4.5484 -4.5221 -4.5221 -4.5113 -4.5113 -4.4381 -4.4381 -4.3999 -4.3999 -4.3881 -4.3881 -4.3812 -4.3812 -4.3352 -4.3352 -4.3315 -4.3315 1.6212 1.6212 2.3825 2.3825 6.0400 6.0400 7.2383 7.2383 7.5511 7.5511 8.5730 8.5730 8.9993 8.9993 9.1242 9.1242 10.1927 10.1927 10.6488 10.6488 11.4433 11.4433 11.6609 11.6609 11.7986 11.7986 12.1034 12.1034 12.6641 12.6642 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 ( 5696 PWs) bands (ev): -31.8183 -31.8183 -31.8127 -31.8127 -13.1179 -13.1179 -13.0957 -13.0957 -12.7574 -12.7574 -12.7359 -12.7359 -12.7243 -12.7243 -12.6987 -12.6987 -5.4598 -5.4598 -5.4530 -5.4530 -5.4382 -5.4382 -5.4214 -5.4214 -5.3953 -5.3953 -5.3536 -5.3536 -5.3448 -5.3448 -5.3313 -5.3313 -4.6592 -4.6592 -4.6367 -4.6367 -4.6016 -4.6016 -4.5775 -4.5775 -4.5430 -4.5430 -4.4920 -4.4920 -4.4765 -4.4765 -4.3809 -4.3809 -4.3673 -4.3673 -4.3343 -4.3343 -4.3322 -4.3322 -4.2956 -4.2956 2.3160 2.3160 3.7993 3.7993 4.1175 4.1175 5.9680 5.9680 6.8792 6.8792 8.0461 8.0461 8.2597 8.2597 8.5405 8.5405 9.5913 9.5913 10.9434 10.9434 11.8456 11.8456 12.0294 12.0294 12.0842 12.0842 12.5823 12.5823 12.8225 12.8232 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 0.8890 0.8890 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 0.2107 ( 5699 PWs) bands (ev): -31.8169 -31.8169 -31.8141 -31.8141 -13.1113 -13.1113 -13.1002 -13.1002 -12.7443 -12.7443 -12.7333 -12.7333 -12.7270 -12.7270 -12.7144 -12.7144 -5.4583 -5.4583 -5.4548 -5.4548 -5.4321 -5.4321 -5.4239 -5.4239 -5.3857 -5.3857 -5.3648 -5.3648 -5.3407 -5.3407 -5.3346 -5.3346 -4.6579 -4.6579 -4.6470 -4.6470 -4.5924 -4.5924 -4.5783 -4.5783 -4.5371 -4.5371 -4.5168 -4.5168 -4.4367 -4.4367 -4.3953 -4.3953 -4.3560 -4.3560 -4.3457 -4.3457 -4.3289 -4.3289 -4.3084 -4.3084 2.5511 2.5511 3.1872 3.1872 4.5700 4.5700 5.3416 5.3416 7.7199 7.7199 8.1649 8.1649 8.3849 8.3849 8.8734 8.8734 9.7842 9.7842 10.5229 10.5229 10.8257 10.8257 12.0139 12.0139 12.1538 12.1538 12.4537 12.4537 12.7424 12.7424 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 0.3464-0.0000 ( 5680 PWs) bands (ev): -31.8183 -31.8183 -31.8127 -31.8127 -13.1176 -13.1176 -13.0951 -13.0951 -12.7572 -12.7572 -12.7350 -12.7350 -12.7236 -12.7236 -12.6986 -12.6986 -5.4649 -5.4649 -5.4569 -5.4569 -5.4321 -5.4321 -5.4177 -5.4177 -5.3922 -5.3922 -5.3552 -5.3552 -5.3404 -5.3404 -5.3279 -5.3279 -4.6638 -4.6638 -4.6429 -4.6429 -4.5977 -4.5977 -4.5693 -4.5693 -4.5348 -4.5348 -4.4961 -4.4961 -4.4762 -4.4762 -4.4117 -4.4117 -4.3691 -4.3691 -4.3434 -4.3434 -4.3170 -4.3170 -4.2918 -4.2918 2.0157 2.0157 3.5925 3.5925 4.6318 4.6318 6.4565 6.4565 6.9031 6.9031 7.1144 7.1144 8.3420 8.3420 8.8775 8.8775 10.7959 10.7959 11.2698 11.2698 11.3488 11.3488 12.0002 12.0003 12.1674 12.1674 12.3270 12.3270 12.6712 12.6713 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 0.2107 ( 5720 PWs) bands (ev): -31.8170 -31.8170 -31.8142 -31.8142 -13.1109 -13.1109 -13.0997 -13.0997 -12.7440 -12.7440 -12.7323 -12.7323 -12.7264 -12.7264 -12.7145 -12.7145 -5.4634 -5.4634 -5.4591 -5.4591 -5.4271 -5.4271 -5.4179 -5.4179 -5.3867 -5.3867 -5.3606 -5.3606 -5.3419 -5.3419 -5.3290 -5.3290 -4.6672 -4.6672 -4.6402 -4.6402 -4.5990 -4.5990 -4.5747 -4.5747 -4.5279 -4.5279 -4.5094 -4.5094 -4.4472 -4.4472 -4.4124 -4.4124 -4.3663 -4.3663 -4.3585 -4.3585 -4.3172 -4.3172 -4.2985 -4.2985 2.2679 2.2679 2.9600 2.9600 5.1340 5.1340 5.9003 5.9003 7.3761 7.3761 7.6702 7.6702 8.0341 8.0341 9.1156 9.1156 10.6175 10.6175 11.1024 11.1024 11.1723 11.1723 11.8245 11.8245 12.0675 12.0675 12.5755 12.5755 12.6354 12.6354 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): -31.8182 -31.8182 -31.8127 -31.8127 -13.1185 -13.1185 -13.0966 -13.0966 -12.7576 -12.7576 -12.7372 -12.7372 -12.7258 -12.7258 -12.6992 -12.6992 -5.4680 -5.4680 -5.4613 -5.4613 -5.4390 -5.4390 -5.4159 -5.4159 -5.4070 -5.4070 -5.3557 -5.3557 -5.3323 -5.3323 -5.3291 -5.3291 -4.6589 -4.6589 -4.6228 -4.6228 -4.6077 -4.6077 -4.5774 -4.5774 -4.5381 -4.5381 -4.4985 -4.4985 -4.4739 -4.4739 -4.4212 -4.4212 -4.3788 -4.3788 -4.3361 -4.3361 -4.2917 -4.2917 -4.2704 -4.2704 2.9517 2.9517 3.6399 3.6399 4.3093 4.3093 5.2784 5.2784 6.4330 6.4330 7.6207 7.6207 7.9086 7.9086 8.1007 8.1007 10.8832 10.8832 11.4116 11.4116 11.5198 11.5198 12.0755 12.0755 12.1672 12.1672 12.3464 12.3464 12.4182 12.4182 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 0.2107 ( 5713 PWs) bands (ev): -31.8168 -31.8168 -31.8140 -31.8140 -13.1119 -13.1119 -13.1010 -13.1010 -12.7443 -12.7443 -12.7344 -12.7344 -12.7285 -12.7285 -12.7149 -12.7149 -5.4668 -5.4668 -5.4633 -5.4633 -5.4340 -5.4340 -5.4166 -5.4166 -5.3991 -5.3991 -5.3644 -5.3644 -5.3366 -5.3366 -5.3246 -5.3246 -4.6634 -4.6634 -4.6270 -4.6270 -4.5975 -4.5975 -4.5833 -4.5833 -4.5360 -4.5360 -4.4997 -4.4997 -4.4581 -4.4581 -4.4229 -4.4229 -4.3729 -4.3729 -4.3469 -4.3469 -4.2918 -4.2918 -4.2788 -4.2788 3.1372 3.1372 3.5501 3.5501 4.2561 4.2561 4.7902 4.7902 6.7563 6.7563 7.4597 7.4597 8.3299 8.3299 8.7717 8.7717 10.7251 10.7251 10.8309 10.8309 11.7861 11.7861 11.9520 11.9520 12.0278 12.0278 12.1602 12.1602 12.6120 12.6120 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 9.6196 ev ! total energy = -711.01664925 Ry Harris-Foulkes estimate = -711.01664925 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -226.54228663 Ry hartree contribution = 161.57415667 Ry xc contribution = -209.14350859 Ry ewald contribution = -436.90493080 Ry smearing contrib. (-TS) = -0.00007990 Ry convergence has been achieved in 7 iterations Writing output data file CaIn2.save init_run : 1.02s CPU 1.18s WALL ( 1 calls) electrons : 25.32s CPU 26.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.65s CPU 0.73s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.76s CPU 22.24s WALL ( 8 calls) sum_band : 2.74s CPU 2.77s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.81s CPU 0.85s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 170 calls) cegterg : 20.93s CPU 21.25s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.56s WALL ( 80 calls) addusdens : 0.51s CPU 0.52s WALL ( 8 calls) Called by *egterg: h_psi : 9.69s CPU 9.83s WALL ( 571 calls) s_psi : 0.96s CPU 0.95s WALL ( 571 calls) g_psi : 0.03s CPU 0.03s WALL ( 481 calls) cdiaghg : 8.31s CPU 8.37s WALL ( 551 calls) cegterg:over : 0.97s CPU 0.97s WALL ( 481 calls) cegterg:upda : 0.77s CPU 0.84s WALL ( 481 calls) cegterg:last : 0.18s CPU 0.21s WALL ( 80 calls) cdiaghg:chol : 0.43s CPU 0.49s WALL ( 551 calls) cdiaghg:inve : 0.41s CPU 0.36s WALL ( 551 calls) cdiaghg:para : 0.70s CPU 0.66s WALL ( 1102 calls) Called by h_psi: h_psi:vloc : 7.59s CPU 7.76s WALL ( 571 calls) h_psi:vnl : 2.05s CPU 2.02s WALL ( 571 calls) add_vuspsi : 1.10s CPU 1.11s WALL ( 571 calls) General routines calbec : 1.22s CPU 1.19s WALL ( 651 calls) fft : 0.11s CPU 0.09s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 8.13s CPU 8.33s WALL ( 98568 calls) interpolate : 0.04s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.22s CPU 3.26s WALL ( 98874 calls) PWSCF : 29.01s CPU 31.13s WALL This run was terminated on: 16:40:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=