Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 55 14 2306 2291 322 Max 57 56 15 2310 2302 329 Sum 4009 3985 1069 166143 165375 23505 bravais-lattice index = 14 lattice parameter (alat) = 13.4265 a.u. unit-cell volume = 1711.4941 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.426520 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ru 16.00 101.07000 Ru( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 166143 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 165375 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 582, 72) NL pseudopotentials 0.83 Mb ( 291, 186) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2307) G-vector shells 0.01 Mb ( 755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.56 Mb ( 582, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.41 Mb ( 186, 2, 72) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 59.99917, renormalised to 60.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs total energy = -373.16419701 Ry Harris-Foulkes estimate = -378.75158553 Ry estimated scf accuracy < 6.53329915 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 20.9 secs total energy = -373.30408878 Ry Harris-Foulkes estimate = -391.06846557 Ry estimated scf accuracy < 61.72218406 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 29.5 secs total energy = -377.60160178 Ry Harris-Foulkes estimate = -380.31883039 Ry estimated scf accuracy < 12.78488829 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 35.4 secs total energy = -378.08946717 Ry Harris-Foulkes estimate = -378.18726178 Ry estimated scf accuracy < 1.82186321 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 40.6 secs total energy = -377.88993605 Ry Harris-Foulkes estimate = -378.10655728 Ry estimated scf accuracy < 1.24267889 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 2.8 total cpu time spent up to now is 46.5 secs total energy = -377.98707369 Ry Harris-Foulkes estimate = -377.99652806 Ry estimated scf accuracy < 0.05217113 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 6.7 total cpu time spent up to now is 54.6 secs total energy = -378.00193860 Ry Harris-Foulkes estimate = -378.00439918 Ry estimated scf accuracy < 0.07470221 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 59.9 secs total energy = -377.99658391 Ry Harris-Foulkes estimate = -378.00275294 Ry estimated scf accuracy < 0.04914579 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-05, avg # of iterations = 2.8 total cpu time spent up to now is 65.7 secs total energy = -377.99806730 Ry Harris-Foulkes estimate = -377.99842712 Ry estimated scf accuracy < 0.00756950 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 3.8 total cpu time spent up to now is 72.1 secs total energy = -377.99836806 Ry Harris-Foulkes estimate = -377.99842957 Ry estimated scf accuracy < 0.00319867 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-06, avg # of iterations = 1.8 total cpu time spent up to now is 78.0 secs total energy = -378.00242097 Ry Harris-Foulkes estimate = -378.00247212 Ry estimated scf accuracy < 0.00151983 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 1.2 total cpu time spent up to now is 83.3 secs total energy = -378.00227306 Ry Harris-Foulkes estimate = -378.00246801 Ry estimated scf accuracy < 0.00161324 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 3.4 total cpu time spent up to now is 89.5 secs total energy = -378.00242303 Ry Harris-Foulkes estimate = -378.00242192 Ry estimated scf accuracy < 0.00027099 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-07, avg # of iterations = 1.4 total cpu time spent up to now is 94.8 secs total energy = -378.00246287 Ry Harris-Foulkes estimate = -378.00242876 Ry estimated scf accuracy < 0.00022569 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 3.9 total cpu time spent up to now is 101.4 secs total energy = -378.00228831 Ry Harris-Foulkes estimate = -378.00250459 Ry estimated scf accuracy < 0.00122331 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 3.9 total cpu time spent up to now is 108.4 secs total energy = -378.00242547 Ry Harris-Foulkes estimate = -378.00241141 Ry estimated scf accuracy < 0.00005892 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-08, avg # of iterations = 3.5 total cpu time spent up to now is 115.1 secs total energy = -378.00238448 Ry Harris-Foulkes estimate = -378.00244091 Ry estimated scf accuracy < 0.00041739 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-08, avg # of iterations = 3.5 total cpu time spent up to now is 121.8 secs total energy = -378.00240777 Ry Harris-Foulkes estimate = -378.00240690 Ry estimated scf accuracy < 0.00001569 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 127.1 secs total energy = -378.00239975 Ry Harris-Foulkes estimate = -378.00240930 Ry estimated scf accuracy < 0.00005063 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 3.9 total cpu time spent up to now is 134.3 secs total energy = -378.00240358 Ry Harris-Foulkes estimate = -378.00240744 Ry estimated scf accuracy < 0.00002388 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 140.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20539 PWs) bands (ev): -74.4022 -74.4022 -46.8630 -46.8630 -43.6459 -43.6459 -43.6459 -43.6459 -14.6248 -14.6248 -14.2995 -14.2995 -14.1234 -14.1234 -13.8332 -13.8332 -13.8332 -13.8332 -13.6287 -13.6287 -13.5914 -13.5914 -13.5914 -13.5914 -4.9636 -4.9636 -4.9636 -4.9636 -4.8012 -4.8012 -4.8012 -4.8012 -4.7636 -4.7636 -3.8999 -3.8999 -3.1542 -3.1542 -3.0848 -3.0848 -3.0848 -3.0848 -2.4375 -2.4375 -2.3706 -2.3706 -2.3706 -2.3706 -2.1501 -2.1501 -2.0419 -2.0419 -2.0419 -2.0419 -1.7502 -1.7502 -1.7502 -1.7502 -1.7404 -1.7404 -1.3454 -1.3454 -1.2951 -1.2951 -1.2951 -1.2951 -0.5737 -0.5737 -0.5737 -0.5737 -0.4995 -0.4995 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 0.9998 0.9998 0.9998 0.9998 0.9996 0.9996 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 0.3062 ( 20662 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6459 -43.6459 -43.6459 -43.6459 -14.5738 -14.5738 -14.3057 -14.3057 -14.1751 -14.1751 -13.8381 -13.8381 -13.8381 -13.8381 -13.6268 -13.6268 -13.5917 -13.5917 -13.5866 -13.5866 -4.9774 -4.9774 -4.9662 -4.9662 -4.7936 -4.7936 -4.7671 -4.7671 -4.7205 -4.7205 -3.8283 -3.8283 -3.0662 -3.0662 -3.0059 -3.0059 -2.9936 -2.9936 -2.4699 -2.4699 -2.4024 -2.4024 -2.4003 -2.4003 -2.2025 -2.2025 -2.0964 -2.0964 -2.0922 -2.0922 -1.7291 -1.7291 -1.7257 -1.7257 -1.7211 -1.7211 -1.4958 -1.4958 -1.3503 -1.3503 -1.3238 -1.3238 -1.1969 -1.1968 -1.1838 -1.1838 -0.6639 -0.6639 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 0.9992 0.9992 0.9989 0.9989 0.9985 0.9985 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 0.0000-0.6124 ( 20678 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6460 -43.6460 -43.6459 -43.6459 -14.4970 -14.4970 -14.3344 -14.3344 -14.2301 -14.2301 -13.8429 -13.8429 -13.8429 -13.8429 -13.6258 -13.6258 -13.5912 -13.5912 -13.5819 -13.5819 -4.9962 -4.9962 -4.9768 -4.9768 -4.7751 -4.7751 -4.7277 -4.7277 -4.6732 -4.6732 -3.7455 -3.7455 -2.9923 -2.9923 -2.9418 -2.9418 -2.8828 -2.8828 -2.4094 -2.4094 -2.3906 -2.3906 -2.3218 -2.3218 -2.3033 -2.3033 -2.2714 -2.2714 -2.2483 -2.2483 -1.7205 -1.7205 -1.7110 -1.7110 -1.7003 -1.7003 -1.6483 -1.6483 -1.3261 -1.3261 -1.2904 -1.2904 -1.2385 -1.2385 -1.2325 -1.2325 -0.7710 -0.7710 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 0.9984 0.9984 0.9969 0.9969 0.9932 0.9932 0.7618 0.7618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 20662 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6459 -43.6459 -43.6459 -43.6459 -14.5738 -14.5738 -14.3057 -14.3057 -14.1751 -14.1751 -13.8381 -13.8381 -13.8381 -13.8381 -13.6268 -13.6268 -13.5917 -13.5917 -13.5866 -13.5866 -4.9774 -4.9774 -4.9662 -4.9662 -4.7936 -4.7936 -4.7671 -4.7671 -4.7205 -4.7205 -3.8283 -3.8283 -3.0662 -3.0662 -3.0059 -3.0059 -2.9936 -2.9936 -2.4699 -2.4699 -2.4024 -2.4024 -2.4003 -2.4003 -2.2025 -2.2025 -2.0964 -2.0964 -2.0922 -2.0922 -1.7291 -1.7291 -1.7257 -1.7257 -1.7211 -1.7211 -1.4958 -1.4958 -1.3503 -1.3503 -1.3238 -1.3238 -1.1969 -1.1969 -1.1838 -1.1838 -0.6639 -0.6639 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 0.9992 0.9992 0.9989 0.9989 0.9985 0.9985 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 0.2887 0.2041 ( 20707 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6460 -43.6460 -43.6459 -43.6459 -14.5549 -14.5549 -14.3038 -14.3038 -14.1979 -14.1979 -13.8477 -13.8477 -13.8319 -13.8319 -13.6272 -13.6272 -13.5943 -13.5943 -13.5816 -13.5816 -5.0022 -5.0022 -4.9509 -4.9509 -4.7755 -4.7755 -4.7676 -4.7676 -4.7074 -4.7074 -3.8045 -3.8045 -3.0350 -3.0350 -2.9897 -2.9897 -2.9280 -2.9280 -2.5211 -2.5211 -2.4803 -2.4803 -2.3101 -2.3101 -2.2222 -2.2222 -2.1162 -2.1162 -2.1008 -2.1008 -1.7818 -1.7818 -1.6988 -1.6988 -1.6927 -1.6927 -1.5344 -1.5344 -1.3585 -1.3585 -1.3502 -1.3502 -1.2130 -1.2130 -1.2002 -1.2002 -0.6958 -0.6958 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 0.9924 0.9924 0.9881 0.9881 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 20684 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6460 -43.6460 -43.6459 -43.6459 -14.4680 -14.4680 -14.3224 -14.3224 -14.2731 -14.2731 -13.8531 -13.8531 -13.8369 -13.8369 -13.6249 -13.6249 -13.5921 -13.5921 -13.5790 -13.5790 -5.0201 -5.0201 -4.9633 -4.9633 -4.7548 -4.7548 -4.7296 -4.7296 -4.6623 -4.6623 -3.7261 -3.7261 -2.9340 -2.9340 -2.8809 -2.8809 -2.8078 -2.8078 -2.5299 -2.5299 -2.4572 -2.4572 -2.3652 -2.3652 -2.2868 -2.2868 -2.2642 -2.2642 -2.2212 -2.2212 -1.7469 -1.7469 -1.7007 -1.7007 -1.6802 -1.6802 -1.5852 -1.5852 -1.4262 -1.4262 -1.3411 -1.3411 -1.2504 -1.2504 -1.2358 -1.2358 -1.2016 -1.2016 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 0.9998 0.9998 0.9934 0.9934 0.9708 0.9708 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 20695 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6460 -43.6460 -43.6459 -43.6459 -14.5028 -14.5028 -14.3154 -14.3154 -14.2432 -14.2432 -13.8439 -13.8439 -13.8429 -13.8429 -13.6242 -13.6242 -13.5898 -13.5898 -13.5839 -13.5839 -4.9916 -4.9916 -4.9798 -4.9798 -4.7685 -4.7685 -4.7373 -4.7373 -4.6769 -4.6769 -3.7528 -3.7528 -2.9611 -2.9611 -2.9015 -2.9015 -2.8873 -2.8873 -2.5040 -2.5040 -2.4166 -2.4166 -2.3703 -2.3703 -2.3260 -2.3260 -2.2398 -2.2398 -2.1579 -2.1579 -1.7087 -1.7087 -1.7059 -1.7059 -1.6818 -1.6818 -1.5480 -1.5480 -1.4314 -1.4314 -1.3669 -1.3669 -1.2384 -1.2384 -1.2251 -1.2251 -1.1899 -1.1899 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 0.9963 0.9963 0.9955 0.9955 0.9739 0.9739 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 20678 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6460 -43.6460 -43.6459 -43.6459 -14.4970 -14.4970 -14.3344 -14.3344 -14.2301 -14.2301 -13.8429 -13.8429 -13.8429 -13.8429 -13.6258 -13.6258 -13.5912 -13.5912 -13.5819 -13.5819 -4.9962 -4.9962 -4.9768 -4.9768 -4.7751 -4.7751 -4.7277 -4.7277 -4.6732 -4.6732 -3.7455 -3.7455 -2.9923 -2.9923 -2.9418 -2.9418 -2.8828 -2.8828 -2.4094 -2.4094 -2.3906 -2.3906 -2.3218 -2.3218 -2.3033 -2.3033 -2.2714 -2.2714 -2.2483 -2.2483 -1.7205 -1.7205 -1.7110 -1.7110 -1.7003 -1.7003 -1.6483 -1.6483 -1.3261 -1.3261 -1.2904 -1.2904 -1.2385 -1.2385 -1.2325 -1.2325 -0.7710 -0.7710 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 0.9984 0.9984 0.9969 0.9969 0.9932 0.9932 0.7618 0.7618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 20684 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6460 -43.6460 -43.6459 -43.6459 -14.4680 -14.4680 -14.3224 -14.3224 -14.2731 -14.2731 -13.8531 -13.8531 -13.8369 -13.8369 -13.6249 -13.6249 -13.5921 -13.5921 -13.5790 -13.5790 -5.0201 -5.0201 -4.9633 -4.9633 -4.7548 -4.7548 -4.7296 -4.7296 -4.6623 -4.6623 -3.7261 -3.7261 -2.9340 -2.9340 -2.8809 -2.8809 -2.8078 -2.8078 -2.5299 -2.5299 -2.4572 -2.4572 -2.3652 -2.3652 -2.2868 -2.2868 -2.2642 -2.2642 -2.2212 -2.2212 -1.7469 -1.7469 -1.7007 -1.7007 -1.6802 -1.6802 -1.5852 -1.5852 -1.4262 -1.4262 -1.3411 -1.3411 -1.2504 -1.2504 -1.2358 -1.2358 -1.2016 -1.2016 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 0.9998 0.9998 0.9934 0.9934 0.9708 0.9708 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 20708 PWs) bands (ev): -74.4022 -74.4022 -46.8632 -46.8632 -43.6460 -43.6460 -43.6460 -43.6460 -14.4124 -14.4124 -14.3445 -14.3445 -14.3082 -14.3082 -13.8618 -13.8618 -13.8305 -13.8305 -13.6278 -13.6278 -13.5972 -13.5972 -13.5706 -13.5706 -5.0552 -5.0552 -4.9420 -4.9420 -4.7314 -4.7314 -4.7299 -4.7299 -4.6476 -4.6476 -3.6988 -3.6988 -2.8941 -2.8941 -2.8905 -2.8905 -2.6840 -2.6840 -2.5585 -2.5585 -2.5428 -2.5428 -2.3726 -2.3726 -2.2602 -2.2602 -2.2373 -2.2373 -2.2165 -2.2165 -1.8158 -1.8158 -1.7618 -1.7618 -1.6711 -1.6711 -1.6599 -1.6599 -1.3310 -1.3310 -1.3198 -1.3198 -1.2761 -1.2761 -1.2637 -1.2637 -0.8481 -0.8481 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 0.9999 0.9999 0.9445 0.9445 0.8821 0.8821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 20684 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6460 -43.6460 -43.6459 -43.6459 -14.4680 -14.4680 -14.3224 -14.3224 -14.2731 -14.2731 -13.8531 -13.8531 -13.8369 -13.8369 -13.6249 -13.6249 -13.5921 -13.5921 -13.5790 -13.5790 -5.0201 -5.0201 -4.9633 -4.9633 -4.7548 -4.7548 -4.7296 -4.7296 -4.6623 -4.6623 -3.7261 -3.7261 -2.9340 -2.9340 -2.8809 -2.8809 -2.8078 -2.8078 -2.5299 -2.5299 -2.4572 -2.4572 -2.3652 -2.3652 -2.2868 -2.2868 -2.2642 -2.2642 -2.2212 -2.2212 -1.7469 -1.7469 -1.7007 -1.7007 -1.6802 -1.6802 -1.5852 -1.5852 -1.4262 -1.4262 -1.3411 -1.3411 -1.2504 -1.2504 -1.2358 -1.2358 -1.2016 -1.2016 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 0.9998 0.9998 0.9934 0.9934 0.9708 0.9708 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 20695 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6460 -43.6460 -43.6459 -43.6459 -14.5028 -14.5028 -14.3154 -14.3154 -14.2432 -14.2432 -13.8439 -13.8439 -13.8429 -13.8429 -13.6242 -13.6242 -13.5898 -13.5898 -13.5839 -13.5839 -4.9916 -4.9916 -4.9798 -4.9798 -4.7685 -4.7685 -4.7373 -4.7373 -4.6769 -4.6769 -3.7528 -3.7528 -2.9611 -2.9611 -2.9015 -2.9015 -2.8873 -2.8873 -2.5040 -2.5040 -2.4166 -2.4166 -2.3703 -2.3703 -2.3260 -2.3260 -2.2398 -2.2398 -2.1579 -2.1579 -1.7087 -1.7087 -1.7059 -1.7059 -1.6818 -1.6818 -1.5480 -1.5480 -1.4314 -1.4314 -1.3669 -1.3669 -1.2384 -1.2384 -1.2251 -1.2251 -1.1899 -1.1899 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 0.9963 0.9963 0.9955 0.9955 0.9739 0.9739 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 20652 PWs) bands (ev): -74.4022 -74.4022 -46.8631 -46.8631 -43.6459 -43.6459 -43.6459 -43.6459 -14.4121 -14.4121 -14.3270 -14.3270 -14.3265 -14.3265 -13.8558 -13.8558 -13.8382 -13.8382 -13.6238 -13.6238 -13.5890 -13.5890 -13.5804 -13.5804 -5.0263 -5.0263 -4.9681 -4.9681 -4.7326 -4.7326 -4.7314 -4.7314 -4.6488 -4.6488 -3.7024 -3.7024 -2.8777 -2.8777 -2.7971 -2.7971 -2.7678 -2.7678 -2.5147 -2.5147 -2.4724 -2.4724 -2.4359 -2.4359 -2.4113 -2.4113 -2.2769 -2.2769 -2.2048 -2.2048 -1.7400 -1.7400 -1.7314 -1.7314 -1.6135 -1.6135 -1.5369 -1.5369 -1.5246 -1.5246 -1.3598 -1.3598 -1.2658 -1.2658 -1.2261 -1.2261 -1.2189 -1.2189 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 0.9996 0.9996 0.9993 0.9993 0.1982 0.1982 0.0009 0.0009 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.6325 ev ! total energy = -378.00240540 Ry Harris-Foulkes estimate = -378.00240541 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -291.75189571 Ry hartree contribution = 156.73440172 Ry xc contribution = -72.11761615 Ry ewald contribution = -170.86673585 Ry smearing contrib. (-TS) = -0.00055942 Ry convergence has been achieved in 21 iterations Writing output data file RuxN3Clx2.save init_run : 2.58s CPU 2.68s WALL ( 1 calls) electrons : 134.22s CPU 135.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.30s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 111.98s CPU 113.14s WALL ( 21 calls) sum_band : 20.33s CPU 20.57s WALL ( 21 calls) v_of_rho : 0.26s CPU 0.25s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.24s CPU 0.23s WALL ( 22 calls) newd : 1.25s CPU 1.28s WALL ( 22 calls) mix_rho : 0.25s CPU 0.25s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.31s WALL ( 559 calls) cegterg : 108.59s CPU 109.61s WALL ( 273 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.81s WALL ( 273 calls) addusdens : 0.79s CPU 0.80s WALL ( 21 calls) Called by *egterg: h_psi : 84.33s CPU 85.41s WALL ( 1100 calls) s_psi : 2.17s CPU 2.04s WALL ( 1100 calls) g_psi : 0.14s CPU 0.10s WALL ( 814 calls) cdiaghg : 14.98s CPU 14.98s WALL ( 1087 calls) cegterg:over : 2.82s CPU 2.88s WALL ( 814 calls) cegterg:upda : 2.34s CPU 2.40s WALL ( 814 calls) cegterg:last : 0.84s CPU 0.88s WALL ( 273 calls) cdiaghg:chol : 0.64s CPU 0.67s WALL ( 1087 calls) cdiaghg:inve : 0.48s CPU 0.42s WALL ( 1087 calls) cdiaghg:para : 0.78s CPU 0.88s WALL ( 2174 calls) Called by h_psi: h_psi:vloc : 78.84s CPU 79.90s WALL ( 1100 calls) h_psi:vnl : 5.32s CPU 5.33s WALL ( 1100 calls) add_vuspsi : 2.48s CPU 2.54s WALL ( 1100 calls) General routines calbec : 3.93s CPU 3.88s WALL ( 1373 calls) fft : 0.64s CPU 0.67s WALL ( 666 calls) ffts : 0.17s CPU 0.15s WALL ( 172 calls) fftw : 91.34s CPU 92.58s WALL ( 227072 calls) interpolate : 0.33s CPU 0.31s WALL ( 172 calls) Parallel routines fft_scatter : 45.72s CPU 46.93s WALL ( 227910 calls) PWSCF : 2m21.74s CPU 2m25.62s WALL This run was terminated on: 6:30:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=