Program PWSCF v.5.1.1 starts on 11Dec2015 at 5: 7:45 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 45 32 9 1571 940 147 Max 46 33 10 1574 959 152 Sum 2161 1549 437 75445 45553 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.7355 a.u. unit-cell volume = 1237.2882 (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)= 10.735533 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 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 S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 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: 75445 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 45553 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 244, 100) NL pseudopotentials 0.61 Mb ( 122, 328) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1573) G-vector shells 0.00 Mb ( 405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 244, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 1.00 Mb ( 328, 2, 100) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 83.99796, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 41.6 secs per-process dynamical memory: 51.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 54.4 secs total energy = -566.78048141 Ry Harris-Foulkes estimate = -568.33456066 Ry estimated scf accuracy < 3.24921304 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-03, avg # of iterations = 3.3 total cpu time spent up to now is 65.6 secs total energy = -566.68695190 Ry Harris-Foulkes estimate = -569.06084107 Ry estimated scf accuracy < 13.40693382 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-03, avg # of iterations = 2.4 total cpu time spent up to now is 75.0 secs total energy = -567.96965254 Ry Harris-Foulkes estimate = -568.00562350 Ry estimated scf accuracy < 0.13233581 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.6 total cpu time spent up to now is 84.5 secs total energy = -567.99793075 Ry Harris-Foulkes estimate = -568.00219685 Ry estimated scf accuracy < 0.01729666 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 3.5 total cpu time spent up to now is 97.8 secs total energy = -568.00041200 Ry Harris-Foulkes estimate = -568.00086060 Ry estimated scf accuracy < 0.00143337 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 4.5 total cpu time spent up to now is 110.1 secs total energy = -568.00059655 Ry Harris-Foulkes estimate = -568.00066467 Ry estimated scf accuracy < 0.00033225 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 2.3 total cpu time spent up to now is 119.0 secs total energy = -568.00060889 Ry Harris-Foulkes estimate = -568.00066188 Ry estimated scf accuracy < 0.00019448 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 1.9 total cpu time spent up to now is 126.7 secs total energy = -568.00063915 Ry Harris-Foulkes estimate = -568.00064700 Ry estimated scf accuracy < 0.00004213 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-08, avg # of iterations = 1.1 total cpu time spent up to now is 133.7 secs total energy = -568.00064121 Ry Harris-Foulkes estimate = -568.00064236 Ry estimated scf accuracy < 0.00000399 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 3.5 total cpu time spent up to now is 144.8 secs total energy = -568.00064235 Ry Harris-Foulkes estimate = -568.00064239 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-10, avg # of iterations = 2.0 total cpu time spent up to now is 152.5 secs total energy = -568.00064231 Ry Harris-Foulkes estimate = -568.00064238 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.3 total cpu time spent up to now is 166.0 secs total energy = -568.00064226 Ry Harris-Foulkes estimate = -568.00064261 Ry estimated scf accuracy < 0.00000123 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 177.7 secs total energy = -568.00064236 Ry Harris-Foulkes estimate = -568.00064236 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.21E-11, avg # of iterations = 1.0 total cpu time spent up to now is 184.6 secs total energy = -568.00064233 Ry Harris-Foulkes estimate = -568.00064236 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.59E-11, avg # of iterations = 2.2 total cpu time spent up to now is 194.5 secs total energy = -568.00064235 Ry Harris-Foulkes estimate = -568.00064235 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 203.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -5.6924 -5.6924 -3.7486 -3.7486 -3.7486 -3.7486 -3.7468 -3.7468 -0.8907 -0.8907 -0.8860 -0.8860 -0.8860 -0.8860 0.6272 0.6272 4.4446 4.4446 4.4576 4.4576 4.4576 4.4576 4.6871 4.6871 4.7055 4.7055 4.7055 4.7055 5.1702 5.1702 5.1702 5.1702 5.2119 5.2119 5.2695 5.2695 5.2695 5.2695 6.0128 6.0128 6.7821 6.7821 6.7821 6.7821 6.7920 6.7920 7.1857 7.1857 7.1857 7.1857 7.9953 7.9953 8.0648 8.0648 8.0648 8.0648 8.2701 8.2701 8.2701 8.2701 8.3143 8.3143 8.3603 8.3603 8.3603 8.3603 8.4938 8.4938 8.5817 8.5817 8.6259 8.6259 8.6259 8.6259 8.6548 8.6548 8.6548 8.6548 8.6770 8.6770 9.8016 9.8016 9.8016 9.8016 9.8273 9.8273 11.4207 11.4207 11.5310 11.5310 11.5310 11.5310 11.5985 11.5985 13.0991 13.0991 13.0991 13.0991 14.2610 14.2610 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 ( 5694 PWs) bands (ev): -5.4914 -5.4914 -4.2389 -4.2384 -3.6972 -3.6971 -3.5871 -3.5859 -1.2401 -1.2366 -0.8907 -0.8898 -0.2284 -0.2246 0.3911 0.3935 3.7729 3.7812 3.9215 3.9325 3.9772 3.9857 4.5133 4.5223 4.5268 4.5470 4.7497 4.7699 5.4154 5.4285 5.4784 5.4918 5.5298 5.5455 5.6138 5.6300 5.6645 5.6839 6.0579 6.0622 6.8127 6.8422 6.9004 6.9702 7.1839 7.2071 7.3624 7.3748 7.5493 7.5572 7.6875 7.6887 7.7426 7.7448 8.0684 8.0855 8.2243 8.2459 8.2606 8.2756 8.3009 8.3377 8.3488 8.3783 8.4163 8.4454 8.4546 8.4660 8.5192 8.5382 8.6479 8.6552 8.6751 8.6779 8.7347 8.7540 8.9065 8.9564 9.1503 9.1577 9.9188 9.9328 9.9764 9.9793 10.0619 10.0649 11.3629 11.3841 11.6800 11.7176 11.7202 11.7219 11.8618 11.8811 12.4193 12.4499 12.9575 12.9614 13.6837 13.7263 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 ( 5702 PWs) bands (ev): -4.9405 -4.9405 -4.9404 -4.9404 -3.6040 -3.6040 -3.6034 -3.6034 -1.0829 -1.0829 -1.0801 -1.0801 0.1428 0.1428 0.1475 0.1475 3.4776 3.4776 3.4852 3.4852 3.9974 3.9974 4.0149 4.0149 4.6180 4.6180 4.6457 4.6457 5.3248 5.3248 5.3514 5.3514 5.6723 5.6723 5.6796 5.6796 6.5361 6.5361 6.5386 6.5386 7.0564 7.0564 7.1297 7.1297 7.3709 7.3709 7.3942 7.3942 7.4865 7.4865 7.5125 7.5125 8.0347 8.0347 8.0490 8.0490 8.1223 8.1223 8.1890 8.1890 8.3016 8.3016 8.3978 8.3978 8.5413 8.5413 8.5587 8.5587 8.5706 8.5706 8.6342 8.6342 8.7935 8.7935 8.8299 8.8299 8.9425 8.9425 9.0101 9.0101 10.2593 10.2593 10.2699 10.2699 10.9517 10.9517 10.9549 10.9549 11.6929 11.6929 11.7049 11.7049 12.3916 12.3916 12.4346 12.4346 12.6890 12.6890 12.7835 12.7835 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 0.0000 0.0000 0.0000 0.0000 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 ( 5670 PWs) bands (ev): -5.3004 -5.3003 -4.2738 -4.2731 -3.8979 -3.8968 -3.6057 -3.6047 -1.3273 -1.3244 -0.8078 -0.8061 -0.1428 -0.1410 0.2327 0.2363 3.4598 3.4757 3.6253 3.6384 4.2032 4.2269 4.3731 4.3900 4.4629 4.4782 4.7929 4.8152 5.1274 5.1461 5.5041 5.5254 5.5717 5.5800 5.8992 5.9082 6.0515 6.0668 6.1851 6.1887 6.8768 6.9116 7.0239 7.0470 7.3363 7.3572 7.4358 7.4831 7.7083 7.7449 7.7591 7.7805 7.8127 7.8450 8.1071 8.1383 8.1986 8.2236 8.2594 8.2811 8.3008 8.3089 8.3571 8.4026 8.4276 8.4343 8.5001 8.5654 8.5816 8.6086 8.6433 8.6609 8.6973 8.7454 8.8324 8.8683 8.8821 8.9221 9.3158 9.3384 10.0050 10.0407 10.1440 10.1591 10.4506 10.4798 11.0243 11.0447 11.3267 11.3590 11.9120 11.9562 12.0871 12.1235 12.1979 12.2393 12.5376 12.6050 13.1713 13.2081 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 0.2563 0.0389 0.0000 0.0000 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 ( 5676 PWs) bands (ev): -4.7908 -4.7908 -4.7906 -4.7906 -3.7807 -3.7807 -3.7801 -3.7801 -1.0984 -1.0984 -1.0953 -1.0953 0.0379 0.0379 0.0413 0.0413 3.5913 3.5913 3.6092 3.6092 3.9062 3.9062 3.9234 3.9234 4.4079 4.4079 4.4271 4.4271 5.5021 5.5021 5.5118 5.5118 6.0262 6.0262 6.0349 6.0349 6.3308 6.3308 6.3493 6.3493 7.0853 7.0853 7.1251 7.1251 7.4454 7.4454 7.4736 7.4736 7.7881 7.7881 7.8232 7.8232 8.0552 8.0552 8.0880 8.0880 8.1522 8.1522 8.1794 8.1794 8.2803 8.2803 8.3760 8.3760 8.5106 8.5106 8.5667 8.5667 8.6737 8.6737 8.6829 8.6829 8.8213 8.8213 8.8600 8.8600 9.1257 9.1257 9.1997 9.1997 10.3123 10.3123 10.3426 10.3426 10.7675 10.7675 10.7878 10.7878 11.3937 11.3937 11.4211 11.4211 11.9896 11.9896 12.0013 12.0013 12.8088 12.8088 12.8801 12.8801 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 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 ( 5712 PWs) bands (ev): -4.5432 -4.5432 -4.5432 -4.5432 -4.0597 -4.0597 -4.0597 -4.0597 -1.1135 -1.1135 -1.1135 -1.1135 -0.0195 -0.0195 -0.0195 -0.0195 3.4230 3.4230 3.4230 3.4230 3.6112 3.6112 3.6112 3.6112 4.9831 4.9831 4.9831 4.9831 5.7477 5.7477 5.7477 5.7477 6.2088 6.2088 6.2088 6.2088 6.2298 6.2298 6.2298 6.2298 7.1840 7.1840 7.1840 7.1840 7.3485 7.3485 7.3485 7.3485 7.7169 7.7169 7.7169 7.7169 8.0229 8.0229 8.0229 8.0229 8.2481 8.2481 8.2481 8.2481 8.3551 8.3551 8.3551 8.3551 8.5084 8.5084 8.5084 8.5084 8.5791 8.5791 8.5791 8.5791 9.0362 9.0362 9.0362 9.0362 9.2384 9.2384 9.2384 9.2384 10.7731 10.7731 10.7731 10.7731 10.8185 10.8185 10.8185 10.8185 11.3757 11.3757 11.3757 11.3757 11.5684 11.5684 11.5684 11.5684 12.8822 12.8822 12.8822 12.8822 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 ( 5674 PWs) bands (ev): -5.1206 -5.1206 -4.2549 -4.2538 -3.9883 -3.9871 -3.7048 -3.7044 -1.3912 -1.3891 -0.8107 -0.8094 -0.2542 -0.2537 0.0578 0.0606 3.5454 3.5477 3.6142 3.6168 3.8317 3.8439 4.4180 4.4244 4.6957 4.7179 5.1025 5.1234 5.3593 5.3637 5.5290 5.5469 5.6230 5.6293 5.8102 5.8264 6.1094 6.1132 6.2477 6.2667 6.8982 6.9333 7.1459 7.1555 7.2554 7.2657 7.6253 7.6415 7.7489 7.7582 7.8678 7.8857 7.9625 8.0105 8.0472 8.0698 8.1931 8.1993 8.2563 8.2603 8.2738 8.2887 8.3799 8.3844 8.4118 8.4233 8.4890 8.4930 8.6388 8.6451 8.6510 8.6889 8.7324 8.7635 8.8258 8.8275 9.0505 9.0641 9.1010 9.1648 10.0339 10.0427 10.4851 10.4971 10.7460 10.7598 11.0705 11.0814 11.4872 11.5208 11.5323 11.5800 12.1067 12.1274 12.2667 12.2914 12.3075 12.3318 12.6768 12.6933 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 0.0266 0.0112 0.0000 0.0000 0.0000 0.0000 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 ( 5692 PWs) bands (ev): -4.6552 -4.6552 -4.6548 -4.6548 -3.8784 -3.8784 -3.8775 -3.8775 -1.1753 -1.1753 -1.1733 -1.1733 -0.1872 -0.1872 -0.1849 -0.1849 3.5196 3.5196 3.5347 3.5347 4.1544 4.1544 4.1707 4.1707 4.7867 4.7867 4.8033 4.8033 5.4939 5.4939 5.5008 5.5008 6.0786 6.0786 6.0982 6.0982 6.2499 6.2499 6.2636 6.2636 7.1185 7.1185 7.1799 7.1799 7.4898 7.4898 7.5189 7.5189 7.7798 7.7798 7.8198 7.8198 8.0877 8.0877 8.1193 8.1193 8.2139 8.2139 8.2548 8.2548 8.3083 8.3083 8.3625 8.3625 8.4783 8.4783 8.5092 8.5092 8.5924 8.5924 8.6669 8.6669 8.7481 8.7481 8.7656 8.7656 9.0842 9.0842 9.1522 9.1522 10.2884 10.2884 10.2986 10.2986 10.8772 10.8772 10.9005 10.9005 11.4567 11.4567 11.5010 11.5010 11.9035 11.9035 11.9231 11.9231 12.8147 12.8147 12.8553 12.8553 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 0.0000 0.0000 0.0000 0.0000 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 ( 5716 PWs) bands (ev): -4.4331 -4.4331 -4.4328 -4.4328 -4.0707 -4.0707 -4.0702 -4.0702 -1.1923 -1.1923 -1.1916 -1.1916 -0.4490 -0.4490 -0.4490 -0.4490 3.7532 3.7532 3.7563 3.7563 4.0080 4.0080 4.0180 4.0180 5.1210 5.1210 5.1267 5.1267 5.6199 5.6199 5.6314 5.6314 6.0908 6.0908 6.0917 6.0917 6.2295 6.2295 6.2469 6.2469 7.2073 7.2073 7.2386 7.2386 7.5031 7.5031 7.5194 7.5194 7.9040 7.9040 7.9225 7.9225 8.0463 8.0463 8.0524 8.0524 8.2146 8.2146 8.2391 8.2391 8.3318 8.3318 8.3418 8.3418 8.5083 8.5083 8.5259 8.5259 8.5777 8.5777 8.5810 8.5810 8.9234 8.9234 8.9293 8.9293 9.0785 9.0785 9.0877 9.0877 10.2527 10.2527 10.2591 10.2591 10.4494 10.4494 10.4518 10.4518 11.6283 11.6283 11.6558 11.6558 11.6623 11.6623 11.7058 11.7058 12.9861 12.9861 13.0334 13.0334 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 0.2746 0.2746 0.2399 0.2399 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 ( 5616 PWs) bands (ev): -4.2018 -4.2018 -4.2018 -4.2018 -4.2018 -4.2018 -4.2006 -4.2006 -1.0453 -1.0453 -1.0440 -1.0440 -1.0440 -1.0440 -1.0440 -1.0440 4.2150 4.2150 4.2348 4.2348 4.2348 4.2348 4.2348 4.2348 5.5506 5.5506 5.5848 5.5848 5.5848 5.5848 5.5848 5.5848 5.7842 5.7842 5.7842 5.7842 5.7842 5.7842 5.7850 5.7850 7.5961 7.5961 7.5961 7.5961 7.5961 7.5961 7.6769 7.6769 8.0316 8.0316 8.0606 8.0606 8.0606 8.0606 8.0606 8.0606 8.3573 8.3573 8.3573 8.3573 8.3573 8.3573 8.3840 8.3840 8.6859 8.6859 8.6859 8.6859 8.6859 8.6859 8.6996 8.6996 8.8542 8.8542 8.8749 8.8749 8.8749 8.8749 8.8749 8.8749 9.8612 9.8612 9.8612 9.8612 9.8612 9.8612 9.8884 9.8884 11.5605 11.5605 11.5605 11.5605 11.5605 11.5605 11.5926 11.5926 13.0340 13.0340 13.0751 13.0751 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 ( 5676 PWs) bands (ev): -4.7912 -4.7912 -4.7908 -4.7908 -3.7797 -3.7797 -3.7787 -3.7787 -1.1147 -1.1147 -1.1125 -1.1125 0.0749 0.0749 0.0790 0.0790 3.2504 3.2504 3.2654 3.2654 4.1528 4.1528 4.1840 4.1840 4.7371 4.7371 4.7614 4.7614 5.2872 5.2872 5.2979 5.2979 5.9976 5.9976 6.0060 6.0060 6.3556 6.3556 6.3617 6.3617 7.0066 7.0066 7.0564 7.0564 7.4192 7.4192 7.4525 7.4525 7.7546 7.7546 7.8238 7.8238 8.0725 8.0725 8.0983 8.0983 8.2073 8.2073 8.2644 8.2644 8.3197 8.3197 8.3500 8.3500 8.4679 8.4679 8.5326 8.5326 8.6326 8.6326 8.6960 8.6960 8.7718 8.7718 8.7840 8.7840 9.0861 9.0861 9.1307 9.1307 10.3042 10.3042 10.3261 10.3261 10.9786 10.9786 11.0211 11.0211 11.6147 11.6147 11.6533 11.6533 12.0312 12.0312 12.0683 12.0683 12.7017 12.7017 12.7490 12.7490 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 0.9997 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 the Fermi energy is 10.4362 ev ! total energy = -568.00064235 Ry Harris-Foulkes estimate = -568.00064235 Ry estimated scf accuracy < 2.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -96.94405521 Ry hartree contribution = 130.73487568 Ry xc contribution = -233.69140517 Ry ewald contribution = -368.09968090 Ry smearing contrib. (-TS) = -0.00037675 Ry convergence has been achieved in 16 iterations Writing output data file NiAsS.save init_run : 8.67s CPU 19.26s WALL ( 1 calls) electrons : 156.47s CPU 161.76s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 3.89s WALL ( 1 calls) potinit : 0.45s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 128.20s CPU 130.39s WALL ( 16 calls) sum_band : 18.71s CPU 19.65s WALL ( 16 calls) v_of_rho : 0.46s CPU 1.29s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.44s CPU 0.89s WALL ( 17 calls) newd : 9.30s CPU 9.40s WALL ( 17 calls) mix_rho : 0.58s CPU 1.69s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.27s WALL ( 363 calls) cegterg : 123.20s CPU 125.23s WALL ( 176 calls) Called by sum_band: sum_band:bec : 2.98s CPU 3.05s WALL ( 176 calls) addusdens : 2.74s CPU 2.79s WALL ( 16 calls) Called by *egterg: h_psi : 54.36s CPU 55.80s WALL ( 645 calls) s_psi : 11.93s CPU 11.99s WALL ( 645 calls) g_psi : 0.09s CPU 0.09s WALL ( 458 calls) cdiaghg : 36.13s CPU 36.27s WALL ( 634 calls) cegterg:over : 10.33s CPU 10.30s WALL ( 458 calls) cegterg:upda : 2.35s CPU 2.42s WALL ( 458 calls) cegterg:last : 1.32s CPU 1.35s WALL ( 176 calls) Called by h_psi: h_psi:vloc : 32.42s CPU 32.86s WALL ( 645 calls) h_psi:vnl : 21.86s CPU 22.80s WALL ( 645 calls) add_vuspsi : 8.92s CPU 9.25s WALL ( 645 calls) General routines calbec : 18.09s CPU 18.66s WALL ( 821 calls) fft : 1.02s CPU 1.90s WALL ( 511 calls) ffts : 0.08s CPU 0.16s WALL ( 132 calls) fftw : 37.29s CPU 37.52s WALL ( 216984 calls) interpolate : 0.18s CPU 0.27s WALL ( 132 calls) Parallel routines fft_scatter : 25.86s CPU 26.01s WALL ( 217627 calls) PWSCF : 2m53.52s CPU 3m32.87s WALL This run was terminated on: 5:11:17 11Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=