Program PWSCF v.5.1.1 starts on 29Dec2015 at 6:31:42 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 33 10 1717 1025 162 Max 48 34 11 1722 1038 165 Sum 2289 1617 481 82519 49509 7809 bravais-lattice index = 14 lattice parameter (alat) = 11.0490 a.u. unit-cell volume = 1348.8806 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.049039 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for As read from file: /home/autes/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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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) Se 6.00 78.96000 Se( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 82519 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 49509 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 266, 100) NL pseudopotentials 0.45 Mb ( 133, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1722) G-vector shells 0.00 Mb ( 431) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 266, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.67 Mb ( 220, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 83.99779, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 53.2 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 64.9 secs total energy = -558.76462399 Ry Harris-Foulkes estimate = -560.31422157 Ry estimated scf accuracy < 3.21946015 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.6 total cpu time spent up to now is 74.7 secs total energy = -558.77002363 Ry Harris-Foulkes estimate = -560.95152803 Ry estimated scf accuracy < 11.88194258 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 2.5 total cpu time spent up to now is 83.1 secs total energy = -559.91334000 Ry Harris-Foulkes estimate = -559.96813664 Ry estimated scf accuracy < 0.12464805 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.0 total cpu time spent up to now is 92.8 secs total energy = -559.93694585 Ry Harris-Foulkes estimate = -559.97112456 Ry estimated scf accuracy < 0.13652159 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 1.7 total cpu time spent up to now is 99.3 secs total energy = -559.95593033 Ry Harris-Foulkes estimate = -559.95817777 Ry estimated scf accuracy < 0.01347251 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 5.1 total cpu time spent up to now is 109.1 secs total energy = -559.95737262 Ry Harris-Foulkes estimate = -559.95777149 Ry estimated scf accuracy < 0.00102604 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 4.9 total cpu time spent up to now is 120.5 secs total energy = -559.95764827 Ry Harris-Foulkes estimate = -559.95763928 Ry estimated scf accuracy < 0.00004649 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 3.2 total cpu time spent up to now is 131.6 secs total energy = -559.95757609 Ry Harris-Foulkes estimate = -559.95769267 Ry estimated scf accuracy < 0.00055376 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-08, avg # of iterations = 3.3 total cpu time spent up to now is 142.0 secs total energy = -559.95762981 Ry Harris-Foulkes estimate = -559.95763219 Ry estimated scf accuracy < 0.00000430 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-09, avg # of iterations = 2.5 total cpu time spent up to now is 151.5 secs total energy = -559.95763094 Ry Harris-Foulkes estimate = -559.95763158 Ry estimated scf accuracy < 0.00000244 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 157.4 secs total energy = -559.95763109 Ry Harris-Foulkes estimate = -559.95763113 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 166.7 secs total energy = -559.95763113 Ry Harris-Foulkes estimate = -559.95763113 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.35E-11, avg # of iterations = 1.5 total cpu time spent up to now is 173.0 secs total energy = -559.95763113 Ry Harris-Foulkes estimate = -559.95763113 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 1.1 total cpu time spent up to now is 179.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6187 PWs) bands (ev): -5.6905 -5.6905 -3.9076 -3.9076 -3.9076 -3.9076 -3.9066 -3.9066 -1.0054 -1.0054 -1.0054 -1.0054 -1.0040 -1.0040 -0.0456 -0.0456 4.0894 4.0894 4.1271 4.1271 4.1271 4.1271 4.6778 4.6778 4.7574 4.7574 4.7574 4.7574 5.0968 5.0968 5.2351 5.2351 5.2351 5.2351 5.4345 5.4345 5.4345 5.4345 6.4010 6.4010 6.4010 6.4010 6.4121 6.4121 6.5646 6.5646 6.6544 6.6544 6.6544 6.6544 7.6233 7.6233 7.6768 7.6768 7.6768 7.6768 7.8200 7.8200 7.8200 7.8200 7.9204 7.9204 7.9272 7.9272 7.9272 7.9272 8.0831 8.0831 8.1717 8.1717 8.1717 8.1717 8.1808 8.1808 8.2577 8.2577 8.3504 8.3504 8.3504 8.3504 9.3279 9.3279 9.3279 9.3279 9.3556 9.3556 10.8111 10.8111 11.6598 11.6598 11.6598 11.6598 11.6822 11.6822 12.7636 12.7636 12.7636 12.7636 13.4816 13.4817 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 0.0000 0.0000 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 0.2500 ( 6179 PWs) bands (ev): -5.4988 -5.4987 -4.3247 -4.3242 -3.8645 -3.8640 -3.7905 -3.7904 -1.2314 -1.2312 -0.9321 -0.9314 -0.6290 -0.6290 -0.3168 -0.3150 3.7072 3.7196 3.7393 3.7412 3.9675 3.9752 4.3503 4.3677 4.5685 4.6056 4.7600 4.7629 5.2388 5.2548 5.5509 5.5646 5.6557 5.6592 5.7589 5.7758 5.8970 5.9048 6.1733 6.1851 6.4150 6.4241 6.5391 6.5838 6.7245 6.7442 6.8980 6.9224 7.1544 7.1651 7.3356 7.3457 7.3567 7.3613 7.7378 7.7457 7.7620 7.7635 7.8240 7.8280 7.8843 7.8910 7.9176 7.9213 7.9508 7.9636 8.0299 8.0349 8.0636 8.0675 8.1905 8.1910 8.2578 8.2722 8.3004 8.3257 8.5067 8.5225 8.8796 8.8928 9.4165 9.4279 9.5127 9.5157 9.6257 9.6352 10.7818 10.7903 11.3845 11.3907 11.6787 11.6919 11.9419 11.9558 12.2111 12.2428 12.5423 12.5772 13.0683 13.0858 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 0.0000 0.0000 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 0.0000-0.5000 ( 6174 PWs) bands (ev): -4.9762 -4.9762 -4.9761 -4.9761 -3.7933 -3.7933 -3.7927 -3.7927 -1.0341 -1.0341 -1.0327 -1.0327 -0.5463 -0.5463 -0.5436 -0.5436 3.3928 3.3928 3.4043 3.4043 4.0972 4.0972 4.1173 4.1173 4.5634 4.5634 4.5671 4.5671 5.6051 5.6051 5.6118 5.6118 5.7611 5.7611 5.7665 5.7665 6.5030 6.5030 6.5110 6.5110 6.6608 6.6608 6.6944 6.6944 6.9195 6.9195 6.9402 6.9402 7.0612 7.0612 7.0868 7.0868 7.6097 7.6097 7.6209 7.6209 7.7828 7.7828 7.8013 7.8013 7.9425 7.9425 7.9448 7.9448 8.0281 8.0281 8.0454 8.0454 8.1443 8.1443 8.1782 8.1782 8.4152 8.4152 8.4155 8.4155 8.4752 8.4752 8.5098 8.5098 9.7953 9.7953 9.7982 9.7982 10.4353 10.4353 10.4471 10.4471 11.1732 11.1732 11.1967 11.1967 12.2183 12.2183 12.3267 12.3267 12.3878 12.3878 12.5039 12.5039 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 6202 PWs) bands (ev): -5.3165 -5.3165 -4.3484 -4.3479 -4.0400 -4.0394 -3.8039 -3.8035 -1.3480 -1.3467 -0.8564 -0.8542 -0.6341 -0.6323 -0.4473 -0.4435 3.4891 3.5266 3.5926 3.6043 4.0998 4.1406 4.3321 4.3834 4.5866 4.6289 4.8167 4.8691 4.9008 4.9315 5.3793 5.3957 5.8015 5.8175 5.9441 5.9643 6.1718 6.1904 6.2569 6.3173 6.5545 6.5678 6.6705 6.6850 6.8937 6.9052 7.0541 7.0760 7.3404 7.3639 7.3914 7.4119 7.4736 7.4971 7.7473 7.7672 7.7738 7.7886 7.8132 7.8187 7.8894 7.8936 7.8991 7.9271 7.9648 7.9717 8.0301 8.0455 8.1259 8.1389 8.1551 8.1777 8.2515 8.2698 8.4251 8.4305 8.5244 8.5380 8.8757 8.8830 9.5933 9.6070 9.6659 9.6802 10.0346 10.0420 10.8427 10.8548 11.0564 11.0591 11.2068 11.2247 11.5972 11.6355 11.9699 11.9923 12.3760 12.3899 12.8270 12.8710 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 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 6212 PWs) bands (ev): -4.8331 -4.8331 -4.8328 -4.8328 -3.9381 -3.9381 -3.9373 -3.9373 -1.1734 -1.1734 -1.1705 -1.1705 -0.5569 -0.5569 -0.5523 -0.5523 3.7005 3.7005 3.7474 3.7474 3.8968 3.8968 3.9124 3.9124 4.2953 4.2953 4.3419 4.3419 5.5616 5.5616 5.5877 5.5877 6.1880 6.1880 6.2185 6.2185 6.3792 6.3792 6.4282 6.4282 6.7093 6.7093 6.7386 6.7386 6.9122 6.9122 6.9373 6.9373 7.5769 7.5769 7.5919 7.5919 7.6374 7.6374 7.6738 7.6738 7.7406 7.7406 7.7480 7.7480 7.9096 7.9096 7.9486 7.9486 8.0452 8.0452 8.0794 8.0794 8.1972 8.1972 8.2043 8.2043 8.3539 8.3539 8.3782 8.3782 8.6449 8.6449 8.6671 8.6671 9.8810 9.8810 9.9043 9.9043 10.2473 10.2473 10.2728 10.2728 10.9863 10.9863 11.0197 11.0197 11.4179 11.4179 11.4268 11.4268 12.5879 12.5879 12.6132 12.6132 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 0.9582 0.9582 0.8049 0.8049 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 6216 PWs) bands (ev): -4.5937 -4.5937 -4.5937 -4.5937 -4.1846 -4.1846 -4.1846 -4.1846 -1.3016 -1.3016 -1.3016 -1.3016 -0.5330 -0.5330 -0.5330 -0.5330 3.5035 3.5035 3.5035 3.5035 3.6704 3.6704 3.6704 3.6704 5.0689 5.0689 5.0689 5.0689 5.4907 5.4907 5.4907 5.4907 6.3444 6.3444 6.3444 6.3444 6.4754 6.4754 6.4754 6.4754 6.9668 6.9668 6.9668 6.9668 7.0390 7.0390 7.0390 7.0390 7.3474 7.3474 7.3474 7.3474 7.4059 7.4059 7.4059 7.4059 7.8126 7.8126 7.8126 7.8126 7.8594 7.8594 7.8594 7.8594 8.1036 8.1036 8.1036 8.1036 8.1321 8.1321 8.1321 8.1321 8.6123 8.6123 8.6123 8.6123 8.6847 8.6847 8.6847 8.6847 10.2902 10.2902 10.2902 10.2902 10.4429 10.4429 10.4429 10.4429 10.7110 10.7110 10.7110 10.7110 11.0316 11.0316 11.0316 11.0316 12.6663 12.6663 12.6663 12.6663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2500 ( 6217 PWs) bands (ev): -5.1451 -5.1450 -4.3264 -4.3260 -4.1110 -4.1110 -3.8875 -3.8870 -1.4586 -1.4567 -0.9276 -0.9245 -0.6854 -0.6836 -0.6011 -0.5958 3.5718 3.5807 3.6171 3.6272 3.8909 3.8911 4.4479 4.4592 4.6490 4.7279 5.0763 5.0983 5.2108 5.2388 5.4175 5.5038 5.7832 5.7956 5.9318 5.9559 5.9644 5.9884 6.5118 6.5506 6.7371 6.7533 6.7938 6.8515 6.9517 6.9696 7.2338 7.2403 7.2642 7.2726 7.4417 7.4462 7.6293 7.6620 7.6774 7.7290 7.7774 7.7811 7.8202 7.8231 7.8393 7.8483 7.8770 7.8932 7.9196 7.9359 7.9477 7.9506 8.1592 8.1627 8.1927 8.2027 8.2477 8.2484 8.4189 8.4238 8.6147 8.6213 8.6499 8.6563 9.6245 9.6365 10.0979 10.0993 10.4342 10.4533 10.7659 10.7896 10.8188 10.8373 11.0872 11.0880 11.6639 11.7277 11.7601 11.8011 11.8895 11.8911 12.4815 12.4911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5000 ( 6238 PWs) bands (ev): -4.7037 -4.7037 -4.7035 -4.7035 -4.0155 -4.0155 -4.0150 -4.0150 -1.3213 -1.3213 -1.3190 -1.3190 -0.6943 -0.6943 -0.6902 -0.6902 3.5790 3.5790 3.6058 3.6058 4.1169 4.1169 4.1620 4.1620 4.7351 4.7351 4.7753 4.7753 5.6267 5.6267 5.6748 5.6748 6.1096 6.1096 6.1686 6.1686 6.3708 6.3708 6.4080 6.4080 6.7524 6.7524 6.8158 6.8158 7.1640 7.1640 7.1767 7.1767 7.4430 7.4430 7.4777 7.4777 7.6484 7.6484 7.6818 7.6818 7.7893 7.7893 7.8065 7.8065 7.8963 7.8963 7.9352 7.9352 7.9760 7.9760 8.0197 8.0197 8.0690 8.0690 8.0977 8.0977 8.2711 8.2711 8.2856 8.2856 8.6101 8.6101 8.6298 8.6298 9.8594 9.8594 9.8752 9.8752 10.4367 10.4367 10.4654 10.4654 10.8787 10.8787 10.9204 10.9204 11.5062 11.5062 11.5277 11.5277 12.4708 12.4708 12.5224 12.5224 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 0.9912 0.9912 0.9722 0.9722 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 6156 PWs) bands (ev): -4.4908 -4.4908 -4.4906 -4.4906 -4.1833 -4.1833 -4.1831 -4.1831 -1.4092 -1.4092 -1.4073 -1.4073 -0.8740 -0.8740 -0.8714 -0.8714 3.7870 3.7870 3.8087 3.8087 3.9685 3.9685 3.9866 3.9866 5.2377 5.2377 5.2571 5.2571 5.5217 5.5217 5.5321 5.5321 6.2803 6.2803 6.3044 6.3044 6.3738 6.3738 6.3746 6.3746 7.1559 7.1559 7.1597 7.1597 7.2203 7.2203 7.2263 7.2263 7.4074 7.4074 7.4566 7.4566 7.4634 7.4634 7.4854 7.4854 7.7881 7.7881 7.7917 7.7917 7.8309 7.8309 7.8446 7.8446 8.0259 8.0259 8.0652 8.0652 8.0898 8.0898 8.0953 8.0953 8.4890 8.4890 8.4976 8.4976 8.5057 8.5057 8.5217 8.5217 9.7506 9.7506 9.7553 9.7553 9.8940 9.8940 9.8990 9.8990 11.1544 11.1544 11.1961 11.1961 11.2353 11.2353 11.2814 11.2814 12.6089 12.6091 12.6461 12.6463 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 0.8983 0.8983 0.8590 0.8590 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 =-0.5000-0.5000-0.5000 ( 6152 PWs) bands (ev): -4.2832 -4.2832 -4.2832 -4.2832 -4.2832 -4.2832 -4.2826 -4.2826 -1.3467 -1.3467 -1.3467 -1.3467 -1.3467 -1.3467 -1.3415 -1.3415 4.1208 4.1208 4.1850 4.1850 4.1850 4.1850 4.1850 4.1850 5.6580 5.6580 5.6990 5.6990 5.6990 5.6990 5.6990 5.6990 5.8844 5.8844 5.8844 5.8844 5.8844 5.8844 5.9138 5.9138 7.5607 7.5607 7.5607 7.5607 7.5607 7.5607 7.6377 7.6377 7.6575 7.6575 7.6750 7.6750 7.6750 7.6750 7.6750 7.6750 7.8826 7.8826 7.8826 7.8826 7.8826 7.8826 7.8959 7.8959 7.9518 7.9518 7.9518 7.9518 7.9518 7.9518 8.0366 8.0366 8.3490 8.3490 8.4216 8.4216 8.4216 8.4216 8.4216 8.4216 9.2804 9.2804 9.2804 9.2804 9.2804 9.2804 9.3153 9.3153 11.1202 11.1202 11.1202 11.1202 11.1202 11.1202 11.1641 11.1641 12.4151 12.4151 12.4383 12.4383 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 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 = 0.0000-0.5000 0.2500 ( 6212 PWs) bands (ev): -4.8334 -4.8334 -4.8332 -4.8332 -3.9364 -3.9364 -3.9362 -3.9362 -1.2033 -1.2033 -1.2029 -1.2029 -0.5090 -0.5090 -0.5057 -0.5057 3.2731 3.2731 3.2921 3.2921 4.1995 4.1995 4.2797 4.2797 4.7415 4.7415 4.7681 4.7681 5.2539 5.2539 5.3307 5.3307 6.1319 6.1319 6.1925 6.1925 6.3975 6.3975 6.4153 6.4153 6.6391 6.6391 6.6728 6.6728 6.9738 6.9738 7.0068 7.0068 7.3406 7.3406 7.3697 7.3697 7.6914 7.6914 7.7176 7.7176 7.8087 7.8087 7.8611 7.8611 7.9300 7.9300 7.9413 7.9413 8.0127 8.0127 8.0828 8.0828 8.1885 8.1885 8.2354 8.2354 8.3082 8.3082 8.3282 8.3282 8.5676 8.5676 8.5917 8.5917 9.8964 9.8964 9.9234 9.9234 10.4792 10.4792 10.5135 10.5135 11.0912 11.0912 11.1500 11.1500 11.6856 11.6856 11.7317 11.7317 12.4302 12.4302 12.5148 12.5148 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 0.8813 0.8813 0.5044 0.5044 0.0000 0.0000 0.0000 0.0000 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 9.9236 ev ! total energy = -559.95763113 Ry Harris-Foulkes estimate = -559.95763113 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -105.08782802 Ry hartree contribution = 132.74874578 Ry xc contribution = -229.73878836 Ry ewald contribution = -357.87923173 Ry smearing contrib. (-TS) = -0.00052880 Ry convergence has been achieved in 14 iterations Writing output data file NiAsSe.save init_run : 5.02s CPU 22.77s WALL ( 1 calls) electrons : 121.72s CPU 125.94s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 3.99s WALL ( 1 calls) potinit : 0.45s CPU 2.28s WALL ( 1 calls) Called by electrons: c_bands : 103.39s CPU 104.87s WALL ( 14 calls) sum_band : 12.84s CPU 13.70s WALL ( 14 calls) v_of_rho : 0.41s CPU 1.60s WALL ( 15 calls) v_h : 0.04s CPU 0.11s WALL ( 15 calls) v_xc : 0.36s CPU 0.94s WALL ( 15 calls) newd : 4.46s CPU 4.94s WALL ( 15 calls) mix_rho : 0.76s CPU 1.67s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 319 calls) cegterg : 100.42s CPU 101.72s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.45s WALL ( 154 calls) addusdens : 1.33s CPU 1.33s WALL ( 14 calls) Called by *egterg: h_psi : 42.24s CPU 43.38s WALL ( 595 calls) s_psi : 6.27s CPU 6.44s WALL ( 595 calls) g_psi : 0.08s CPU 0.11s WALL ( 430 calls) cdiaghg : 33.52s CPU 33.68s WALL ( 584 calls) cegterg:over : 8.85s CPU 8.79s WALL ( 430 calls) cegterg:upda : 2.21s CPU 2.28s WALL ( 430 calls) cegterg:last : 1.25s CPU 1.28s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 29.18s CPU 29.50s WALL ( 595 calls) h_psi:vnl : 12.98s CPU 13.75s WALL ( 595 calls) add_vuspsi : 5.11s CPU 5.30s WALL ( 595 calls) General routines calbec : 10.92s CPU 11.35s WALL ( 749 calls) fft : 0.80s CPU 2.15s WALL ( 449 calls) ffts : 0.07s CPU 0.07s WALL ( 116 calls) fftw : 32.90s CPU 33.40s WALL ( 188384 calls) interpolate : 0.19s CPU 0.21s WALL ( 116 calls) Parallel routines fft_scatter : 22.82s CPU 22.96s WALL ( 188949 calls) PWSCF : 2m13.37s CPU 3m 7.76s WALL This run was terminated on: 6:34:47 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=