Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 132 89 24 5960 3269 468 Max 133 90 25 5965 3285 471 Sum 4777 3217 871 214591 118003 16871 bravais-lattice index = 14 lattice parameter (alat) = 15.9304 a.u. unit-cell volume = 2803.4064 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 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)= 15.930390 celldm(2)= 1.000000 celldm(3)= 0.800712 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 0.800712 ) 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 1.248889 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 As 5.00 74.92160 As( 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 ) ( 0.4003559 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4003559 ) 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 ) ( 0.4003559 ) 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 ) ( 0.4003559 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4003559 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4003559 ) 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 ) ( 0.4003559 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4003559 ) 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 ) ( 0.4003559 ) 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 ) ( 0.4003559 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4003559 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4003559 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4162963), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4162963), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4162963), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 214591 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 118003 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.95 Mb ( 818, 156) NL pseudopotentials 2.65 Mb ( 409, 424) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 5963) G-vector shells 0.02 Mb ( 2620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.79 Mb ( 818, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 2.02 Mb ( 424, 2, 156) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.95009, renormalised to 130.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 8.5 total cpu time spent up to now is 27.2 secs total energy = -874.62451775 Ry Harris-Foulkes estimate = -874.87371404 Ry estimated scf accuracy < 0.45713553 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 9.0 total cpu time spent up to now is 40.2 secs total energy = -874.61373983 Ry Harris-Foulkes estimate = -874.92601865 Ry estimated scf accuracy < 0.67231747 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 6.8 total cpu time spent up to now is 49.0 secs total energy = -874.77370424 Ry Harris-Foulkes estimate = -874.81044727 Ry estimated scf accuracy < 0.09210482 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-05, avg # of iterations = 9.5 total cpu time spent up to now is 59.2 secs total energy = -874.79429794 Ry Harris-Foulkes estimate = -874.79582286 Ry estimated scf accuracy < 0.00595222 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-06, avg # of iterations = 11.3 total cpu time spent up to now is 74.0 secs total energy = -874.79581363 Ry Harris-Foulkes estimate = -874.79606550 Ry estimated scf accuracy < 0.00063585 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 4.5 total cpu time spent up to now is 81.5 secs total energy = -874.79596668 Ry Harris-Foulkes estimate = -874.79597329 Ry estimated scf accuracy < 0.00002135 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 5.7 total cpu time spent up to now is 92.4 secs total energy = -874.79598560 Ry Harris-Foulkes estimate = -874.79598902 Ry estimated scf accuracy < 0.00000661 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 3.7 total cpu time spent up to now is 98.7 secs total energy = -874.79598641 Ry Harris-Foulkes estimate = -874.79598660 Ry estimated scf accuracy < 0.00000038 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 5.2 total cpu time spent up to now is 110.0 secs total energy = -874.79598700 Ry Harris-Foulkes estimate = -874.79598730 Ry estimated scf accuracy < 0.00000069 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 3.2 total cpu time spent up to now is 116.0 secs total energy = -874.79598699 Ry Harris-Foulkes estimate = -874.79598705 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-11, avg # of iterations = 5.3 total cpu time spent up to now is 124.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14775 PWs) bands (ev): -33.5246 -33.5246 -33.5199 -33.5199 -33.4894 -33.4894 -33.4890 -33.4890 -33.4630 -33.4630 -33.4596 -33.4596 -33.4562 -33.4562 -33.4562 -33.4562 -33.4525 -33.4525 -33.4524 -33.4524 -14.8903 -14.8903 -14.8889 -14.8889 -14.8034 -14.8034 -14.7985 -14.7985 -14.7791 -14.7791 -14.7747 -14.7747 -14.7743 -14.7743 -14.7644 -14.7644 -14.7562 -14.7562 -14.6839 -14.6839 -14.5208 -14.5208 -14.5084 -14.5084 -14.4685 -14.4685 -14.4639 -14.4639 -14.4273 -14.4273 -14.4151 -14.4151 -14.4112 -14.4112 -14.3982 -14.3982 -14.3954 -14.3954 -14.3940 -14.3940 -14.3932 -14.3932 -14.3741 -14.3741 -14.3587 -14.3587 -14.3535 -14.3535 -14.3356 -14.3356 -14.3204 -14.3204 -14.3202 -14.3202 -14.3070 -14.3070 -14.3021 -14.3021 -14.2918 -14.2918 -3.0153 -3.0153 -2.3675 -2.3675 -2.3674 -2.3674 -2.1376 -2.1376 -2.0523 -2.0523 -2.0501 -2.0501 3.6928 3.6928 4.0610 4.0610 4.5123 4.5123 4.5940 4.5940 4.8807 4.8807 4.8906 4.8906 5.0240 5.0240 5.0856 5.0856 5.1160 5.1160 5.5401 5.5401 5.7383 5.7383 5.8672 5.8672 5.9594 5.9594 6.2557 6.2557 6.2662 6.2662 6.2684 6.2684 6.4086 6.4086 7.0077 7.0077 7.8668 7.8668 7.9428 7.9428 8.4495 8.4495 8.4885 8.4885 8.7462 8.7462 8.7519 8.7519 8.9003 8.9003 9.2579 9.2579 9.2598 9.2598 9.4366 9.4367 9.6831 9.6831 9.6993 9.6993 9.7005 9.7005 10.3252 10.3253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4163 ( 14794 PWs) bands (ev): -33.5163 -33.5163 -33.5122 -33.5122 -33.4988 -33.4988 -33.4968 -33.4968 -33.4617 -33.4617 -33.4598 -33.4598 -33.4553 -33.4553 -33.4553 -33.4553 -33.4534 -33.4534 -33.4534 -33.4534 -14.8499 -14.8499 -14.8482 -14.8482 -14.8092 -14.8092 -14.8057 -14.8057 -14.7799 -14.7799 -14.7763 -14.7763 -14.7729 -14.7729 -14.7691 -14.7691 -14.7405 -14.7405 -14.7019 -14.7019 -14.5068 -14.5068 -14.4894 -14.4894 -14.4657 -14.4657 -14.4468 -14.4468 -14.4438 -14.4438 -14.4364 -14.4364 -14.4228 -14.4228 -14.4050 -14.4050 -14.4035 -14.4035 -14.3981 -14.3981 -14.3851 -14.3851 -14.3744 -14.3744 -14.3577 -14.3577 -14.3561 -14.3561 -14.3393 -14.3393 -14.3353 -14.3353 -14.3249 -14.3249 -14.3237 -14.3237 -14.3155 -14.3155 -14.2984 -14.2984 -2.8172 -2.8172 -2.3821 -2.3821 -2.2845 -2.2845 -2.2839 -2.2839 -2.1258 -2.1258 -2.1242 -2.1242 4.0408 4.0408 4.2870 4.2870 4.3363 4.3363 4.5771 4.5771 4.5857 4.5857 4.6488 4.6488 4.8950 4.8950 5.1563 5.1563 5.6932 5.6932 5.7102 5.7102 5.7253 5.7253 5.8006 5.8006 5.8310 5.8310 5.9689 5.9689 6.2910 6.2910 6.3921 6.3921 6.4509 6.4509 6.4642 6.4642 7.5696 7.5696 7.6091 7.6091 8.7992 8.7992 8.8046 8.8046 8.9480 8.9480 8.9488 8.9488 9.0513 9.0513 9.2139 9.2139 9.5161 9.5161 9.7487 9.7487 9.7501 9.7501 9.8543 9.8543 9.9997 9.9997 10.0012 10.0012 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 14786 PWs) bands (ev): -33.5233 -33.5233 -33.5208 -33.5208 -33.4894 -33.4894 -33.4891 -33.4891 -33.4659 -33.4659 -33.4595 -33.4595 -33.4562 -33.4562 -33.4543 -33.4543 -33.4525 -33.4525 -33.4518 -33.4518 -14.8904 -14.8904 -14.8894 -14.8894 -14.8119 -14.8119 -14.8024 -14.8024 -14.7790 -14.7790 -14.7709 -14.7709 -14.7652 -14.7652 -14.7619 -14.7619 -14.7418 -14.7418 -14.7006 -14.7006 -14.5171 -14.5171 -14.5108 -14.5108 -14.4718 -14.4718 -14.4682 -14.4682 -14.4261 -14.4261 -14.4227 -14.4227 -14.4065 -14.4065 -14.3983 -14.3983 -14.3923 -14.3923 -14.3831 -14.3831 -14.3804 -14.3804 -14.3689 -14.3689 -14.3642 -14.3642 -14.3570 -14.3570 -14.3327 -14.3327 -14.3305 -14.3305 -14.3190 -14.3190 -14.3137 -14.3137 -14.3042 -14.3042 -14.2931 -14.2931 -2.8560 -2.8560 -2.5083 -2.5083 -2.4273 -2.4273 -2.1048 -2.1048 -2.0895 -2.0895 -2.0339 -2.0339 3.8208 3.8208 4.2064 4.2064 4.3251 4.3251 4.6724 4.6724 4.7665 4.7665 5.0080 5.0080 5.1105 5.1105 5.2440 5.2440 5.3247 5.3247 5.4161 5.4161 5.4675 5.4675 5.6661 5.6661 5.7915 5.7915 5.9605 5.9605 6.1850 6.1850 6.2486 6.2486 6.4887 6.4887 7.2162 7.2162 7.3519 7.3519 8.2587 8.2587 8.5468 8.5468 8.8919 8.8919 8.9986 8.9986 9.0485 9.0485 9.2943 9.2943 9.3170 9.3170 9.3657 9.3657 9.6283 9.6283 9.6957 9.6957 9.8641 9.8642 9.8975 9.8975 9.9747 9.9748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.4163 ( 14785 PWs) bands (ev): -33.5152 -33.5152 -33.5130 -33.5130 -33.4983 -33.4983 -33.4972 -33.4972 -33.4642 -33.4642 -33.4609 -33.4609 -33.4550 -33.4550 -33.4537 -33.4537 -33.4529 -33.4529 -33.4527 -33.4527 -14.8492 -14.8492 -14.8485 -14.8485 -14.8144 -14.8144 -14.8060 -14.8060 -14.7757 -14.7757 -14.7714 -14.7714 -14.7674 -14.7674 -14.7530 -14.7530 -14.7498 -14.7498 -14.7169 -14.7169 -14.5022 -14.5022 -14.4928 -14.4928 -14.4671 -14.4671 -14.4497 -14.4497 -14.4448 -14.4448 -14.4311 -14.4311 -14.4230 -14.4230 -14.4084 -14.4084 -14.4033 -14.4033 -14.3914 -14.3914 -14.3826 -14.3826 -14.3756 -14.3756 -14.3718 -14.3718 -14.3562 -14.3562 -14.3455 -14.3455 -14.3355 -14.3355 -14.3192 -14.3192 -14.3158 -14.3158 -14.3117 -14.3117 -14.3028 -14.3028 -2.6787 -2.6787 -2.3954 -2.3954 -2.3696 -2.3696 -2.2597 -2.2597 -2.1738 -2.1738 -2.1618 -2.1618 3.9479 3.9479 4.1880 4.1880 4.2388 4.2388 4.4365 4.4365 4.6229 4.6229 5.0360 5.0360 5.1816 5.1816 5.3407 5.3407 5.5115 5.5115 5.5755 5.5755 5.6759 5.6759 5.7488 5.7488 5.8453 5.8453 5.9424 5.9424 6.0950 6.0950 6.3470 6.3470 6.4852 6.4852 6.5375 6.5375 7.6819 7.6819 7.8726 7.8726 8.8107 8.8107 8.9213 8.9213 9.0464 9.0464 9.1347 9.1347 9.4314 9.4314 9.4939 9.4939 9.5187 9.5187 9.6050 9.6050 9.6786 9.6786 9.7840 9.7840 9.9118 9.9118 9.9771 9.9771 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 0.9497 0.9497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 14775 PWs) bands (ev): -33.5220 -33.5220 -33.5220 -33.5220 -33.4892 -33.4892 -33.4892 -33.4892 -33.4672 -33.4672 -33.4595 -33.4595 -33.4551 -33.4551 -33.4551 -33.4551 -33.4518 -33.4518 -33.4518 -33.4518 -14.8903 -14.8903 -14.8897 -14.8897 -14.8101 -14.8101 -14.8096 -14.8096 -14.7796 -14.7796 -14.7728 -14.7728 -14.7699 -14.7699 -14.7343 -14.7343 -14.7340 -14.7340 -14.7230 -14.7230 -14.5152 -14.5152 -14.5109 -14.5109 -14.4734 -14.4734 -14.4706 -14.4706 -14.4365 -14.4365 -14.4106 -14.4106 -14.4053 -14.4053 -14.4020 -14.4020 -14.3872 -14.3872 -14.3818 -14.3818 -14.3716 -14.3716 -14.3708 -14.3708 -14.3599 -14.3599 -14.3493 -14.3493 -14.3453 -14.3453 -14.3295 -14.3295 -14.3278 -14.3278 -14.3226 -14.3226 -14.2982 -14.2982 -14.2922 -14.2922 -2.6534 -2.6534 -2.6529 -2.6529 -2.4895 -2.4895 -2.1794 -2.1794 -2.0303 -2.0303 -2.0300 -2.0300 4.2549 4.2549 4.2871 4.2871 4.2923 4.2923 4.4480 4.4480 4.4521 4.4521 4.9530 4.9530 5.0076 5.0076 5.0919 5.0919 5.1660 5.1660 5.6517 5.6517 5.6674 5.6674 5.7214 5.7214 5.9315 5.9315 5.9507 5.9507 6.0018 6.0018 6.3267 6.3267 6.7380 6.7380 6.7399 6.7399 7.5590 7.5590 8.4483 8.4483 8.4571 8.4571 8.4939 8.4939 9.2879 9.2879 9.3398 9.3398 9.3414 9.3414 9.4132 9.4132 9.5067 9.5067 9.6520 9.6520 9.6559 9.6559 9.8968 9.8968 9.9390 9.9392 9.9474 9.9475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.4163 ( 14724 PWs) bands (ev): -33.5140 -33.5140 -33.5140 -33.5140 -33.4977 -33.4977 -33.4977 -33.4977 -33.4652 -33.4652 -33.4614 -33.4614 -33.4540 -33.4540 -33.4540 -33.4540 -33.4524 -33.4524 -33.4524 -33.4524 -14.8490 -14.8490 -14.8486 -14.8486 -14.8123 -14.8123 -14.8118 -14.8118 -14.7736 -14.7736 -14.7695 -14.7695 -14.7576 -14.7576 -14.7477 -14.7477 -14.7472 -14.7472 -14.7340 -14.7340 -14.5005 -14.5005 -14.4916 -14.4916 -14.4719 -14.4719 -14.4469 -14.4469 -14.4444 -14.4444 -14.4316 -14.4316 -14.4228 -14.4228 -14.4071 -14.4071 -14.4031 -14.4031 -14.3906 -14.3906 -14.3825 -14.3825 -14.3774 -14.3774 -14.3741 -14.3741 -14.3652 -14.3652 -14.3426 -14.3426 -14.3280 -14.3280 -14.3187 -14.3187 -14.3185 -14.3185 -14.3082 -14.3082 -14.3047 -14.3047 -2.5043 -2.5043 -2.5040 -2.5040 -2.4062 -2.4062 -2.2500 -2.2500 -2.1929 -2.1929 -2.1928 -2.1928 4.1184 4.1184 4.2420 4.2420 4.2422 4.2423 4.3941 4.3941 4.4126 4.4126 4.5639 4.5639 5.4405 5.4405 5.4448 5.4448 5.6214 5.6214 5.6226 5.6226 5.7426 5.7426 5.8743 5.8743 5.8968 5.8968 5.9368 5.9368 5.9411 5.9411 6.3903 6.3903 6.3911 6.3911 6.5967 6.5967 7.6918 7.6918 8.0926 8.0926 8.6940 8.6940 8.6976 8.6976 9.2920 9.2920 9.2937 9.2937 9.4838 9.4838 9.5391 9.5391 9.5440 9.5440 9.5536 9.5536 9.5632 9.5632 9.7286 9.7286 9.7387 9.7387 9.8776 9.8776 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 0.9009 0.9009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7219 ev ! total energy = -874.79598706 Ry Harris-Foulkes estimate = -874.79598707 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -298.40003642 Ry hartree contribution = 182.20937437 Ry xc contribution = -191.07962613 Ry ewald contribution = -567.52542541 Ry smearing contrib. (-TS) = -0.00027346 Ry convergence has been achieved in 11 iterations Writing output data file Ca5As3.save init_run : 2.75s CPU 2.89s WALL ( 1 calls) electrons : 117.42s CPU 119.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 2.25s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 105.40s CPU 106.20s WALL ( 12 calls) sum_band : 9.85s CPU 10.51s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 2.00s CPU 2.69s WALL ( 12 calls) mix_rho : 0.12s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.25s WALL ( 150 calls) cegterg : 100.76s CPU 101.52s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.97s WALL ( 72 calls) addusdens : 0.97s CPU 1.58s WALL ( 12 calls) Called by *egterg: h_psi : 46.30s CPU 46.59s WALL ( 582 calls) s_psi : 6.21s CPU 6.21s WALL ( 582 calls) g_psi : 0.13s CPU 0.12s WALL ( 504 calls) cdiaghg : 35.51s CPU 35.96s WALL ( 570 calls) cegterg:over : 5.37s CPU 5.35s WALL ( 504 calls) cegterg:upda : 5.22s CPU 5.22s WALL ( 504 calls) cegterg:last : 1.33s CPU 1.33s WALL ( 72 calls) cdiaghg:chol : 2.30s CPU 2.38s WALL ( 570 calls) cdiaghg:inve : 1.79s CPU 1.85s WALL ( 570 calls) cdiaghg:para : 3.42s CPU 3.42s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 35.14s CPU 35.41s WALL ( 582 calls) h_psi:vnl : 10.88s CPU 10.87s WALL ( 582 calls) add_vuspsi : 5.60s CPU 5.63s WALL ( 582 calls) General routines calbec : 6.82s CPU 6.81s WALL ( 654 calls) fft : 0.27s CPU 0.25s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 37.88s CPU 38.20s WALL ( 164104 calls) interpolate : 0.12s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 11.85s CPU 12.03s WALL ( 164566 calls) PWSCF : 2m 3.30s CPU 2m 7.30s WALL This run was terminated on: 19:36:43 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=