Program PWSCF v.5.1.1 starts on 29Dec2015 at 6:40:25 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 53 36 10 2023 1157 178 Max 55 37 11 2026 1179 185 Sum 2561 1765 509 97137 56019 8709 bravais-lattice index = 14 lattice parameter (alat) = 11.5024 a.u. unit-cell volume = 1521.8211 (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 = 242.0000 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)= 11.502384 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 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. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 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 Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 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: 97137 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 56019 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 304, 100) NL pseudopotentials 0.70 Mb ( 152, 300) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2025) G-vector shells 0.00 Mb ( 456) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.86 Mb ( 304, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.92 Mb ( 300, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 83.99636, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 57.5 secs per-process dynamical memory: 53.6 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 70.6 secs total energy = -556.25097975 Ry Harris-Foulkes estimate = -558.32010245 Ry estimated scf accuracy < 4.28457239 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-03, avg # of iterations = 3.5 total cpu time spent up to now is 81.7 secs total energy = -556.03449257 Ry Harris-Foulkes estimate = -559.13055489 Ry estimated scf accuracy < 17.30951997 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.10E-03, avg # of iterations = 2.4 total cpu time spent up to now is 91.4 secs total energy = -557.73313279 Ry Harris-Foulkes estimate = -557.80056096 Ry estimated scf accuracy < 0.25156462 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 2.6 total cpu time spent up to now is 100.7 secs total energy = -557.77641229 Ry Harris-Foulkes estimate = -557.78366919 Ry estimated scf accuracy < 0.02212890 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 4.5 total cpu time spent up to now is 115.3 secs total energy = -557.78054215 Ry Harris-Foulkes estimate = -557.78313274 Ry estimated scf accuracy < 0.00796823 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.49E-06, avg # of iterations = 2.0 total cpu time spent up to now is 123.3 secs total energy = -557.78185877 Ry Harris-Foulkes estimate = -557.78187980 Ry estimated scf accuracy < 0.00083352 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 4.6 total cpu time spent up to now is 136.4 secs total energy = -557.78177036 Ry Harris-Foulkes estimate = -557.78201877 Ry estimated scf accuracy < 0.00103281 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 1.5 total cpu time spent up to now is 144.0 secs total energy = -557.78190358 Ry Harris-Foulkes estimate = -557.78190451 Ry estimated scf accuracy < 0.00003908 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 156.1 secs total energy = -557.78190934 Ry Harris-Foulkes estimate = -557.78191617 Ry estimated scf accuracy < 0.00003144 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 1.0 total cpu time spent up to now is 163.3 secs total energy = -557.78191189 Ry Harris-Foulkes estimate = -557.78191165 Ry estimated scf accuracy < 0.00000181 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.2 total cpu time spent up to now is 177.0 secs total energy = -557.78191308 Ry Harris-Foulkes estimate = -557.78191327 Ry estimated scf accuracy < 0.00000172 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 184.2 secs total energy = -557.78191327 Ry Harris-Foulkes estimate = -557.78191316 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 196.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6979 PWs) bands (ev): -5.3769 -5.3769 -3.9627 -3.9627 -3.9627 -3.9627 -3.9599 -3.9599 0.0683 0.0683 0.0683 0.0683 0.0700 0.0700 0.6102 0.6102 3.9375 3.9375 3.9609 3.9609 3.9609 3.9609 4.6452 4.6452 4.8363 4.8363 4.8363 4.8363 5.1468 5.1468 5.2098 5.2098 5.2098 5.2098 5.3307 5.3307 5.3307 5.3307 6.3304 6.3304 6.3515 6.3515 6.3515 6.3515 6.5917 6.5917 6.7711 6.7711 6.7711 6.7711 7.5530 7.5530 7.6112 7.6112 7.6112 7.6112 7.7111 7.7111 7.7111 7.7111 7.7650 7.7650 7.8016 7.8016 7.8016 7.8016 7.9633 7.9633 8.0683 8.0683 8.0683 8.0683 8.0821 8.0821 8.3456 8.3456 8.4340 8.4340 8.4340 8.4340 9.0856 9.0856 9.0856 9.0856 9.1131 9.1131 10.4721 10.4721 11.2718 11.2718 11.2718 11.2718 11.3209 11.3209 12.4931 12.4931 12.4931 12.4931 13.0297 13.0297 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 ( 7000 PWs) bands (ev): -5.2160 -5.2160 -4.2888 -4.2876 -3.9254 -3.9245 -3.8508 -3.8501 -0.3312 -0.3296 0.1262 0.1285 0.3966 0.3974 0.5547 0.5581 3.6049 3.6174 3.6614 3.6784 3.9330 3.9341 4.3333 4.3606 4.5835 4.5904 4.7763 4.8116 5.0500 5.1138 5.4749 5.4962 5.5217 5.5808 5.7895 5.8013 5.8448 5.8641 6.1109 6.1415 6.3525 6.3939 6.4548 6.5384 6.8242 6.8693 6.9658 6.9933 7.1177 7.1532 7.3297 7.3337 7.3660 7.3723 7.6445 7.6592 7.6623 7.6818 7.7048 7.7185 7.7645 7.7945 7.8014 7.8065 7.8219 7.8707 7.8876 7.9256 7.9396 7.9544 8.1274 8.1327 8.1518 8.1747 8.2363 8.2819 8.4204 8.4728 8.7843 8.8081 9.1372 9.1444 9.2872 9.3064 9.4696 9.4876 10.4452 10.4699 11.1184 11.1231 11.3770 11.4292 11.6525 11.6728 11.8753 11.8770 12.3562 12.3589 12.6581 12.7070 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 ( 6984 PWs) bands (ev): -4.7902 -4.7902 -4.7898 -4.7898 -3.8599 -3.8599 -3.8592 -3.8592 -0.2219 -0.2219 -0.2195 -0.2195 0.5596 0.5596 0.5619 0.5619 3.3270 3.3270 3.3290 3.3290 4.1685 4.1685 4.1929 4.1929 4.5176 4.5176 4.5447 4.5447 5.4032 5.4032 5.4639 5.4639 5.7083 5.7083 5.7641 5.7641 6.4223 6.4223 6.4357 6.4357 6.5924 6.5924 6.6795 6.6795 6.9587 6.9587 7.0275 7.0275 7.1134 7.1134 7.1169 7.1169 7.5097 7.5097 7.5385 7.5385 7.6741 7.6741 7.6990 7.6990 7.7844 7.7844 7.8240 7.8240 7.8814 7.8814 7.8952 7.8952 8.0369 8.0369 8.0904 8.0904 8.2227 8.2227 8.2389 8.2389 8.4662 8.4662 8.5238 8.5238 9.4277 9.4277 9.4286 9.4286 10.3953 10.3953 10.4399 10.4399 10.9491 10.9491 10.9669 10.9669 11.8485 11.8485 11.8625 11.8625 12.1624 12.1624 12.2801 12.2801 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 ( 6999 PWs) bands (ev): -5.0660 -5.0659 -4.3247 -4.3230 -4.0315 -4.0303 -3.8566 -3.8553 -0.4912 -0.4898 -0.0105 -0.0082 0.3764 0.3808 0.6490 0.6543 3.4466 3.4632 3.6241 3.6335 4.0785 4.1007 4.2357 4.2763 4.5965 4.6266 4.7056 4.8113 4.8651 4.9246 5.5445 5.5869 5.6832 5.6938 5.8026 5.8290 6.0280 6.0475 6.1849 6.2545 6.5419 6.6110 6.6741 6.7127 6.8890 6.9258 7.0563 7.0683 7.2980 7.3211 7.3575 7.3768 7.4254 7.4567 7.6408 7.6496 7.6802 7.6900 7.7202 7.7341 7.7590 7.7794 7.8001 7.8090 7.8625 7.8873 7.9105 7.9384 7.9715 7.9747 8.0989 8.1288 8.1974 8.2015 8.2904 8.3260 8.3944 8.4437 8.8029 8.8454 9.3208 9.3366 9.3918 9.4583 9.9177 9.9382 10.4973 10.5623 10.7868 10.8567 10.9200 10.9663 11.2879 11.4280 11.7930 11.8235 12.0355 12.1060 12.4827 12.5860 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 0.2500-0.5000 ( 6966 PWs) bands (ev): -4.6827 -4.6827 -4.6818 -4.6818 -3.9572 -3.9572 -3.9556 -3.9556 -0.4012 -0.4012 -0.3986 -0.3986 0.5451 0.5451 0.5525 0.5525 3.7085 3.7085 3.7449 3.7449 3.9254 3.9254 3.9635 3.9635 4.2633 4.2633 4.2859 4.2859 5.5205 5.5205 5.5544 5.5544 6.0445 6.0445 6.0962 6.0962 6.2849 6.2849 6.3412 6.3412 6.7205 6.7205 6.8035 6.8035 6.9297 6.9297 6.9817 6.9817 7.4854 7.4854 7.5116 7.5116 7.5430 7.5430 7.5801 7.5801 7.6243 7.6243 7.6673 7.6673 7.7794 7.7794 7.8424 7.8424 7.8756 7.8756 7.9352 7.9352 8.1086 8.1086 8.1494 8.1494 8.2302 8.2302 8.3046 8.3046 8.5098 8.5098 8.5838 8.5838 9.5472 9.5472 9.5799 9.5799 10.1111 10.1111 10.1299 10.1299 10.7419 10.7419 10.7773 10.7773 11.2827 11.2827 11.3274 11.3274 12.2343 12.2343 12.3761 12.3761 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 0.9998 0.9998 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 ( 7000 PWs) bands (ev): -4.5215 -4.5215 -4.5215 -4.5215 -4.1086 -4.1086 -4.1086 -4.1086 -0.5660 -0.5660 -0.5660 -0.5660 0.5862 0.5862 0.5862 0.5862 3.5322 3.5322 3.5322 3.5322 3.6570 3.6570 3.6570 3.6570 5.0627 5.0627 5.0627 5.0627 5.5459 5.5459 5.5459 5.5459 6.2130 6.2130 6.2130 6.2130 6.3053 6.3053 6.3053 6.3053 6.8887 6.8887 6.8887 6.8887 7.0643 7.0643 7.0643 7.0643 7.3413 7.3413 7.3413 7.3413 7.4097 7.4097 7.4097 7.4097 7.6825 7.6825 7.6825 7.6825 7.7782 7.7782 7.7782 7.7782 7.9489 7.9489 7.9489 7.9489 8.0434 8.0434 8.0434 8.0434 8.4247 8.4247 8.4247 8.4247 8.5592 8.5592 8.5592 8.5592 10.0084 10.0084 10.0084 10.0084 10.0993 10.0993 10.0993 10.0993 10.4782 10.4782 10.4782 10.4782 11.0020 11.0020 11.0020 11.0020 12.3384 12.3384 12.3384 12.3384 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 ( 7001 PWs) bands (ev): -4.9273 -4.9271 -4.3160 -4.3137 -4.0943 -4.0924 -3.9053 -3.9041 -0.6057 -0.6053 -0.1733 -0.1729 0.3598 0.3652 0.4867 0.4893 3.5738 3.5758 3.6413 3.6478 3.9261 3.9462 4.4603 4.4699 4.5207 4.5606 5.1402 5.2374 5.2519 5.3071 5.3887 5.5032 5.6954 5.7405 5.8014 5.8296 5.8314 5.8737 6.4049 6.4390 6.6801 6.7203 6.7714 6.8085 6.9606 7.0068 7.1209 7.1571 7.2543 7.2737 7.3760 7.4026 7.5305 7.5943 7.6031 7.6540 7.6673 7.7051 7.7234 7.7313 7.7490 7.7631 7.7817 7.7964 7.8004 7.8111 7.8382 7.9002 7.9991 8.0127 8.0607 8.0894 8.2106 8.2108 8.2896 8.2930 8.4823 8.5227 8.5360 8.5878 9.4287 9.4648 9.7348 9.7396 10.3047 10.3354 10.5259 10.5341 10.5825 10.6081 10.9328 10.9744 11.3479 11.4346 11.4835 11.4926 11.6951 11.7385 12.1621 12.1910 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 0.0553 0.0394 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 ( 7012 PWs) bands (ev): -4.5847 -4.5847 -4.5837 -4.5837 -4.0205 -4.0205 -4.0190 -4.0190 -0.5227 -0.5227 -0.5202 -0.5202 0.3442 0.3442 0.3492 0.3492 3.6355 3.6355 3.6440 3.6440 4.1314 4.1314 4.1808 4.1808 4.7944 4.7944 4.8361 4.8361 5.5372 5.5372 5.6007 5.6007 6.0450 6.0450 6.1378 6.1378 6.2506 6.2506 6.3043 6.3043 6.7016 6.7016 6.8059 6.8059 7.1490 7.1490 7.1851 7.1851 7.3574 7.3574 7.4036 7.4036 7.5404 7.5404 7.5832 7.5832 7.6759 7.6759 7.6978 7.6978 7.7645 7.7645 7.8061 7.8061 7.8497 7.8497 7.9020 7.9020 8.0331 8.0331 8.0580 8.0580 8.1550 8.1550 8.1769 8.1769 8.4415 8.4415 8.5014 8.5014 9.6275 9.6275 9.6456 9.6456 10.1871 10.1871 10.2156 10.2156 10.6349 10.6349 10.7694 10.7694 11.3732 11.3732 11.4457 11.4457 12.0799 12.0799 12.1741 12.1741 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 0.9936 0.9936 0.9762 0.9762 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 ( 7024 PWs) bands (ev): -4.4371 -4.4371 -4.4360 -4.4360 -4.1353 -4.1353 -4.1339 -4.1339 -0.6111 -0.6111 -0.6106 -0.6106 0.1373 0.1373 0.1391 0.1391 3.8039 3.8039 3.8193 3.8193 4.0908 4.0908 4.1228 4.1228 5.2168 5.2168 5.2299 5.2299 5.6071 5.6071 5.6207 5.6207 6.1529 6.1529 6.1895 6.1895 6.2797 6.2797 6.2867 6.2867 7.0025 7.0025 7.0101 7.0101 7.2169 7.2169 7.2342 7.2342 7.3670 7.3670 7.3962 7.3962 7.4206 7.4206 7.4495 7.4495 7.6715 7.6715 7.6821 7.6821 7.7358 7.7358 7.7558 7.7558 7.9059 7.9059 7.9191 7.9191 7.9674 7.9674 7.9904 7.9904 8.3338 8.3338 8.3477 8.3477 8.3775 8.3775 8.4090 8.4090 9.4847 9.4847 9.5106 9.5106 9.6869 9.6869 9.7172 9.7172 10.9395 10.9395 11.0394 11.0394 11.0674 11.0674 11.1937 11.1937 12.1327 12.1327 12.2264 12.2264 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 0.6633 0.6633 0.1754 0.1754 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 ( 7088 PWs) bands (ev): -4.2569 -4.2569 -4.2569 -4.2569 -4.2569 -4.2569 -4.2533 -4.2533 -0.4431 -0.4431 -0.4431 -0.4431 -0.4431 -0.4431 -0.4429 -0.4429 4.2030 4.2030 4.2695 4.2695 4.2695 4.2695 4.2695 4.2695 5.7412 5.7412 5.7554 5.7554 5.7554 5.7554 5.7554 5.7554 5.8535 5.8535 5.8625 5.8625 5.8625 5.8625 5.8625 5.8625 7.4404 7.4404 7.4404 7.4404 7.4404 7.4404 7.5225 7.5225 7.5532 7.5532 7.5532 7.5532 7.5532 7.5532 7.5797 7.5797 7.7271 7.7271 7.7493 7.7493 7.7493 7.7493 7.7493 7.7493 7.8237 7.8237 7.8237 7.8237 7.8237 7.8237 7.9116 7.9116 8.2558 8.2558 8.3422 8.3422 8.3422 8.3422 8.3422 8.3422 9.1003 9.1003 9.1003 9.1003 9.1003 9.1003 9.1099 9.1099 10.9851 10.9851 10.9851 10.9851 10.9851 10.9851 11.1340 11.1340 11.8269 11.8270 11.8761 11.8761 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 ( 6966 PWs) bands (ev): -4.6827 -4.6827 -4.6821 -4.6821 -3.9565 -3.9565 -3.9555 -3.9555 -0.4195 -0.4195 -0.4174 -0.4174 0.5959 0.5959 0.5971 0.5971 3.2784 3.2784 3.2845 3.2845 4.1567 4.1567 4.2681 4.2681 4.7288 4.7288 4.7953 4.7953 5.2050 5.2050 5.3236 5.3236 6.0084 6.0084 6.0850 6.0850 6.2908 6.2908 6.3495 6.3495 6.6092 6.6092 6.6729 6.6729 7.0365 7.0365 7.1040 7.1040 7.2673 7.2673 7.3089 7.3089 7.6032 7.6032 7.6300 7.6300 7.7134 7.7134 7.7556 7.7556 7.7701 7.7701 7.8153 7.8153 7.8529 7.8529 7.9321 7.9321 8.0780 8.0780 8.1447 8.1447 8.2054 8.2054 8.2398 8.2398 8.4359 8.4359 8.4966 8.4966 9.6063 9.6063 9.6278 9.6278 10.2924 10.2924 10.3482 10.3482 10.9137 10.9137 11.0024 11.0024 11.3902 11.3902 11.4714 11.4714 12.0731 12.0731 12.2273 12.2273 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 0.9986 0.9986 0.9934 0.9934 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 9.6961 ev ! total energy = -557.78191348 Ry Harris-Foulkes estimate = -557.78191343 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.07518373 Ry hartree contribution = 141.81509591 Ry xc contribution = -232.96648267 Ry ewald contribution = -342.55502234 Ry smearing contrib. (-TS) = -0.00032066 Ry convergence has been achieved in 13 iterations Writing output data file NiSbSe.save init_run : 7.40s CPU 25.30s WALL ( 1 calls) electrons : 134.53s CPU 139.33s WALL ( 1 calls) Called by init_run: wfcinit : 3.23s CPU 4.20s WALL ( 1 calls) potinit : 0.37s CPU 2.54s WALL ( 1 calls) Called by electrons: c_bands : 110.39s CPU 111.96s WALL ( 13 calls) sum_band : 15.41s CPU 15.94s WALL ( 13 calls) v_of_rho : 0.36s CPU 1.80s WALL ( 14 calls) v_h : 0.01s CPU 0.04s WALL ( 14 calls) v_xc : 0.34s CPU 1.09s WALL ( 14 calls) newd : 8.21s CPU 8.71s WALL ( 14 calls) mix_rho : 0.58s CPU 1.59s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 297 calls) cegterg : 105.92s CPU 107.31s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.20s CPU 2.29s WALL ( 143 calls) addusdens : 2.48s CPU 2.50s WALL ( 13 calls) Called by *egterg: h_psi : 46.00s CPU 47.04s WALL ( 543 calls) s_psi : 9.82s CPU 9.99s WALL ( 543 calls) g_psi : 0.08s CPU 0.23s WALL ( 389 calls) cdiaghg : 32.55s CPU 32.67s WALL ( 532 calls) cegterg:over : 8.84s CPU 8.79s WALL ( 389 calls) cegterg:upda : 2.43s CPU 2.51s WALL ( 389 calls) cegterg:last : 1.32s CPU 1.34s WALL ( 143 calls) Called by h_psi: h_psi:vloc : 27.63s CPU 27.94s WALL ( 543 calls) h_psi:vnl : 18.26s CPU 18.95s WALL ( 543 calls) add_vuspsi : 7.67s CPU 7.93s WALL ( 543 calls) General routines calbec : 14.66s CPU 14.92s WALL ( 686 calls) fft : 0.77s CPU 2.60s WALL ( 418 calls) ffts : 0.05s CPU 0.15s WALL ( 108 calls) fftw : 31.42s CPU 31.45s WALL ( 178460 calls) interpolate : 0.14s CPU 0.29s WALL ( 108 calls) Parallel routines fft_scatter : 22.66s CPU 22.26s WALL ( 178986 calls) PWSCF : 2m29.03s CPU 3m25.47s WALL This run was terminated on: 6:43:46 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=