Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:17:26 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 54 31 8 2229 956 142 Max 55 32 9 2233 982 147 Sum 3889 2233 637 160669 69665 10417 bravais-lattice index = 14 lattice parameter (alat) = 13.2755 a.u. unit-cell volume = 1654.3985 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 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)= 13.275525 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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) Se 6.00 78.96000 Se( 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: 160669 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 69665 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 252, 70) NL pseudopotentials 0.47 Mb ( 126, 246) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2233) G-vector shells 0.01 Mb ( 747) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 252, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.53 Mb ( 246, 2, 70) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.99987, renormalised to 58.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.8 secs total energy = -267.73183967 Ry Harris-Foulkes estimate = -268.39379672 Ry estimated scf accuracy < 0.82564838 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.8 total cpu time spent up to now is 22.6 secs total energy = -267.17881325 Ry Harris-Foulkes estimate = -270.35590987 Ry estimated scf accuracy < 16.00606395 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.0 total cpu time spent up to now is 33.1 secs total energy = -268.14108249 Ry Harris-Foulkes estimate = -268.50036660 Ry estimated scf accuracy < 1.32427519 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 40.9 secs total energy = -268.25245342 Ry Harris-Foulkes estimate = -268.26799813 Ry estimated scf accuracy < 0.10474423 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.6 total cpu time spent up to now is 47.8 secs total energy = -268.25822626 Ry Harris-Foulkes estimate = -268.26632995 Ry estimated scf accuracy < 0.07871121 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 1.0 total cpu time spent up to now is 54.7 secs total energy = -268.26289931 Ry Harris-Foulkes estimate = -268.26546031 Ry estimated scf accuracy < 0.02840402 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 61.4 secs total energy = -268.26422350 Ry Harris-Foulkes estimate = -268.26429373 Ry estimated scf accuracy < 0.00100011 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 3.0 total cpu time spent up to now is 69.5 secs total energy = -268.26426663 Ry Harris-Foulkes estimate = -268.26433214 Ry estimated scf accuracy < 0.00032683 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 76.4 secs total energy = -268.26425214 Ry Harris-Foulkes estimate = -268.26428073 Ry estimated scf accuracy < 0.00029456 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-07, avg # of iterations = 1.0 total cpu time spent up to now is 83.2 secs total energy = -268.26426541 Ry Harris-Foulkes estimate = -268.26426611 Ry estimated scf accuracy < 0.00000191 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 4.0 total cpu time spent up to now is 94.1 secs total energy = -268.26426631 Ry Harris-Foulkes estimate = -268.26426769 Ry estimated scf accuracy < 0.00000937 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 105.0 secs total energy = -268.26426699 Ry Harris-Foulkes estimate = -268.26426721 Ry estimated scf accuracy < 0.00000342 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -268.26426710 Ry Harris-Foulkes estimate = -268.26426711 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 118.5 secs total energy = -268.26426709 Ry Harris-Foulkes estimate = -268.26426710 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 125.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8657 PWs) bands (ev): -16.0398 -16.0398 -13.6849 -13.6849 -13.6722 -13.6722 -13.6722 -13.6722 -13.2152 -13.2152 -13.2152 -13.2152 -11.8101 -11.8101 -11.7104 -11.7104 -11.2260 -11.2260 -4.9795 -4.9795 -4.8400 -4.8400 -4.8400 -4.8400 -2.5043 -2.5043 -2.5043 -2.5043 -2.4606 -2.4606 -1.4108 -1.4108 -1.4108 -1.4108 -1.1782 -1.1782 -1.0757 -1.0757 -1.0757 -1.0757 -0.9520 -0.9520 -0.8621 -0.8621 -0.8621 -0.8621 -0.7984 -0.7984 -0.1784 -0.1784 -0.1110 -0.1110 -0.1110 -0.1110 0.1626 0.1626 0.1732 0.1732 0.1732 0.1732 0.2014 0.2014 0.2510 0.2510 0.2510 0.2510 2.9689 2.9689 3.2420 3.2420 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 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 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 ( 8738 PWs) bands (ev): -16.0216 -16.0216 -13.7509 -13.7509 -13.6566 -13.6566 -13.6484 -13.6484 -13.2464 -13.2464 -13.2463 -13.2463 -11.7671 -11.7671 -11.7128 -11.7128 -11.1853 -11.1853 -5.0135 -5.0135 -4.7967 -4.7967 -4.7225 -4.7225 -2.3657 -2.3657 -2.3371 -2.3371 -2.2891 -2.2891 -1.6357 -1.6357 -1.6313 -1.6313 -1.3294 -1.3294 -1.1925 -1.1925 -1.1812 -1.1812 -0.8775 -0.8775 -0.8645 -0.8645 -0.7546 -0.7546 -0.4870 -0.4870 -0.3212 -0.3212 -0.2774 -0.2774 -0.2223 -0.2223 -0.0287 -0.0287 0.0296 0.0296 0.1467 0.1467 0.1598 0.1598 0.2049 0.2049 0.2332 0.2332 2.8736 2.8736 3.3689 3.3689 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 0.9940 0.9940 0.6958 0.6958 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 8694 PWs) bands (ev): -16.0028 -16.0028 -13.8214 -13.8214 -13.6290 -13.6290 -13.6205 -13.6205 -13.2816 -13.2816 -13.2816 -13.2816 -11.7407 -11.7407 -11.7073 -11.7073 -11.1393 -11.1393 -5.1035 -5.1035 -4.6821 -4.6821 -4.5897 -4.5897 -2.2149 -2.2149 -2.1526 -2.1526 -2.0348 -2.0348 -1.7138 -1.7138 -1.6927 -1.6927 -1.5669 -1.5669 -1.5631 -1.5631 -1.4018 -1.4018 -0.7380 -0.7380 -0.6981 -0.6981 -0.6264 -0.6264 -0.5543 -0.5543 -0.5037 -0.5037 -0.3780 -0.3780 -0.2568 -0.2568 -0.1857 -0.1857 -0.1079 -0.1079 0.1417 0.1417 0.1635 0.1635 0.1785 0.1785 0.2034 0.2034 2.6263 2.6263 3.6058 3.6058 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 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 8738 PWs) bands (ev): -16.0216 -16.0216 -13.7509 -13.7509 -13.6566 -13.6566 -13.6484 -13.6484 -13.2464 -13.2464 -13.2463 -13.2463 -11.7671 -11.7671 -11.7128 -11.7128 -11.1853 -11.1853 -5.0135 -5.0135 -4.7967 -4.7967 -4.7225 -4.7225 -2.3657 -2.3657 -2.3371 -2.3371 -2.2891 -2.2891 -1.6357 -1.6357 -1.6313 -1.6313 -1.3294 -1.3294 -1.1925 -1.1925 -1.1812 -1.1812 -0.8775 -0.8775 -0.8645 -0.8645 -0.7546 -0.7546 -0.4870 -0.4870 -0.3212 -0.3212 -0.2774 -0.2774 -0.2223 -0.2223 -0.0287 -0.0287 0.0296 0.0296 0.1467 0.1467 0.1598 0.1598 0.2049 0.2049 0.2332 0.2332 2.8736 2.8736 3.3689 3.3689 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 0.9940 0.9940 0.6958 0.6958 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 8740 PWs) bands (ev): -16.0158 -16.0158 -13.7033 -13.7033 -13.6840 -13.6840 -13.6775 -13.6775 -13.3019 -13.3019 -13.2122 -13.2122 -11.7513 -11.7513 -11.7154 -11.7154 -11.1706 -11.1706 -4.9288 -4.9288 -4.7924 -4.7924 -4.7717 -4.7717 -2.3711 -2.3711 -2.2413 -2.2413 -2.2035 -2.2035 -1.9063 -1.9063 -1.4152 -1.4152 -1.3167 -1.3167 -1.2173 -1.2173 -1.1554 -1.1554 -0.9297 -0.9297 -0.9015 -0.9015 -0.8502 -0.8502 -0.4871 -0.4871 -0.4380 -0.4380 -0.3271 -0.3271 -0.1326 -0.1326 -0.0057 -0.0057 -0.0055 -0.0055 0.1208 0.1208 0.1350 0.1350 0.1742 0.1742 0.1918 0.1918 3.1116 3.1116 3.3686 3.3688 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 0.9684 0.9684 0.9678 0.9678 0.0028 0.0028 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 8707 PWs) bands (ev): -15.9972 -15.9972 -13.7674 -13.7674 -13.6659 -13.6659 -13.6562 -13.6562 -13.3321 -13.3321 -13.2427 -13.2427 -11.7232 -11.7232 -11.7119 -11.7119 -11.1239 -11.1239 -4.9655 -4.9655 -4.7342 -4.7342 -4.6485 -4.6485 -2.2068 -2.2068 -2.0846 -2.0846 -1.9916 -1.9916 -1.9081 -1.9081 -1.6271 -1.6271 -1.4507 -1.4507 -1.4117 -1.4117 -1.1432 -1.1432 -1.0601 -1.0601 -0.8785 -0.8785 -0.7696 -0.7696 -0.7510 -0.7510 -0.6102 -0.6102 -0.2869 -0.2869 -0.1889 -0.1889 -0.0799 -0.0799 -0.0181 -0.0181 0.0832 0.0832 0.0989 0.0989 0.1153 0.1153 0.1849 0.1849 3.0135 3.0135 3.5075 3.5075 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 0.9999 0.9999 0.9871 0.9871 0.0426 0.0426 0.0138 0.0138 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 8716 PWs) bands (ev): -16.0032 -16.0032 -13.7690 -13.7690 -13.6897 -13.6897 -13.6245 -13.6245 -13.2815 -13.2815 -13.2707 -13.2707 -11.7317 -11.7317 -11.7138 -11.7138 -11.1402 -11.1402 -4.9845 -4.9845 -4.7902 -4.7902 -4.6228 -4.6228 -2.1824 -2.1824 -2.1257 -2.1257 -2.0918 -2.0918 -1.8990 -1.8990 -1.7073 -1.7073 -1.4828 -1.4828 -1.1733 -1.1733 -1.1185 -1.1185 -1.0911 -1.0911 -1.0144 -1.0144 -0.6735 -0.6735 -0.6273 -0.6273 -0.4464 -0.4464 -0.3580 -0.3580 -0.1720 -0.1720 -0.0648 -0.0648 0.0146 0.0146 0.0571 0.0571 0.0729 0.0729 0.1180 0.1180 0.2227 0.2227 2.9660 2.9660 3.3903 3.3903 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 0.8734 0.8734 0.2325 0.2325 0.0866 0.0866 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 8694 PWs) bands (ev): -16.0028 -16.0028 -13.8214 -13.8214 -13.6290 -13.6290 -13.6205 -13.6205 -13.2816 -13.2816 -13.2816 -13.2816 -11.7407 -11.7407 -11.7073 -11.7073 -11.1393 -11.1393 -5.1035 -5.1035 -4.6821 -4.6821 -4.5897 -4.5897 -2.2149 -2.2149 -2.1526 -2.1526 -2.0348 -2.0348 -1.7138 -1.7138 -1.6927 -1.6927 -1.5669 -1.5669 -1.5631 -1.5631 -1.4018 -1.4018 -0.7380 -0.7380 -0.6981 -0.6981 -0.6264 -0.6264 -0.5543 -0.5543 -0.5037 -0.5037 -0.3780 -0.3780 -0.2568 -0.2568 -0.1857 -0.1857 -0.1079 -0.1079 0.1417 0.1417 0.1635 0.1635 0.1785 0.1785 0.2034 0.2034 2.6263 2.6263 3.6058 3.6058 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 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 8707 PWs) bands (ev): -15.9972 -15.9972 -13.7674 -13.7674 -13.6659 -13.6659 -13.6562 -13.6562 -13.3321 -13.3321 -13.2427 -13.2427 -11.7232 -11.7232 -11.7119 -11.7119 -11.1239 -11.1239 -4.9655 -4.9655 -4.7342 -4.7342 -4.6485 -4.6485 -2.2068 -2.2068 -2.0846 -2.0846 -1.9916 -1.9916 -1.9081 -1.9081 -1.6271 -1.6271 -1.4507 -1.4507 -1.4117 -1.4117 -1.1432 -1.1432 -1.0601 -1.0601 -0.8785 -0.8785 -0.7696 -0.7696 -0.7510 -0.7510 -0.6102 -0.6102 -0.2869 -0.2869 -0.1889 -0.1889 -0.0799 -0.0799 -0.0181 -0.0181 0.0832 0.0832 0.0989 0.0989 0.1153 0.1153 0.1849 0.1849 3.0135 3.0135 3.5075 3.5075 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 0.9999 0.9999 0.9871 0.9871 0.0426 0.0426 0.0138 0.0138 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8744 PWs) bands (ev): -15.9914 -15.9914 -13.7098 -13.7098 -13.6894 -13.6894 -13.6827 -13.6827 -13.4028 -13.4028 -13.2091 -13.2091 -11.7203 -11.7203 -11.7045 -11.7045 -11.1065 -11.1065 -4.8722 -4.8722 -4.7422 -4.7422 -4.6738 -4.6738 -2.3497 -2.3497 -2.2299 -2.2299 -1.7159 -1.7159 -1.6788 -1.6788 -1.5069 -1.5069 -1.4526 -1.4526 -1.4184 -1.4184 -1.3402 -1.3402 -0.9909 -0.9909 -0.9373 -0.9373 -0.9056 -0.9056 -0.8394 -0.8394 -0.7917 -0.7917 -0.2552 -0.2552 -0.1963 -0.1963 -0.1434 -0.1434 0.0397 0.0397 0.0725 0.0725 0.0877 0.0877 0.1492 0.1492 0.1592 0.1592 3.2397 3.2397 3.4831 3.4831 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 0.5208 0.5208 0.0888 0.0888 0.0310 0.0310 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 8707 PWs) bands (ev): -15.9972 -15.9972 -13.7674 -13.7674 -13.6659 -13.6659 -13.6562 -13.6562 -13.3321 -13.3321 -13.2427 -13.2427 -11.7232 -11.7232 -11.7119 -11.7119 -11.1239 -11.1239 -4.9655 -4.9655 -4.7342 -4.7342 -4.6485 -4.6485 -2.2068 -2.2068 -2.0846 -2.0846 -1.9916 -1.9916 -1.9081 -1.9081 -1.6271 -1.6271 -1.4507 -1.4507 -1.4117 -1.4117 -1.1432 -1.1432 -1.0601 -1.0601 -0.8785 -0.8785 -0.7696 -0.7696 -0.7510 -0.7510 -0.6102 -0.6102 -0.2869 -0.2869 -0.1889 -0.1889 -0.0799 -0.0799 -0.0181 -0.0181 0.0832 0.0832 0.0989 0.0989 0.1153 0.1153 0.1849 0.1849 3.0135 3.0135 3.5075 3.5075 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 0.9999 0.9999 0.9871 0.9871 0.0426 0.0426 0.0138 0.0138 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 8716 PWs) bands (ev): -16.0032 -16.0032 -13.7690 -13.7690 -13.6897 -13.6897 -13.6245 -13.6245 -13.2815 -13.2815 -13.2707 -13.2707 -11.7317 -11.7317 -11.7138 -11.7138 -11.1402 -11.1402 -4.9845 -4.9845 -4.7902 -4.7902 -4.6228 -4.6228 -2.1824 -2.1824 -2.1257 -2.1257 -2.0918 -2.0918 -1.8990 -1.8990 -1.7073 -1.7073 -1.4828 -1.4828 -1.1733 -1.1733 -1.1185 -1.1185 -1.0911 -1.0911 -1.0144 -1.0144 -0.6735 -0.6735 -0.6273 -0.6273 -0.4464 -0.4464 -0.3580 -0.3580 -0.1720 -0.1720 -0.0648 -0.0648 0.0146 0.0146 0.0571 0.0571 0.0729 0.0729 0.1180 0.1180 0.2227 0.2227 2.9660 2.9660 3.3903 3.3903 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 0.8734 0.8734 0.2325 0.2325 0.0866 0.0866 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 8728 PWs) bands (ev): -15.9911 -15.9911 -13.7156 -13.7156 -13.6994 -13.6994 -13.6934 -13.6934 -13.3277 -13.3277 -13.2569 -13.2569 -11.7124 -11.7124 -11.7123 -11.7123 -11.1080 -11.1080 -4.8779 -4.8779 -4.7363 -4.7363 -4.6970 -4.6970 -2.1212 -2.1212 -2.0468 -2.0468 -2.0105 -2.0105 -1.8068 -1.8068 -1.6885 -1.6885 -1.3936 -1.3936 -1.3626 -1.3626 -1.1232 -1.1232 -1.0937 -1.0937 -0.9911 -0.9911 -0.9504 -0.9504 -0.9394 -0.9394 -0.4639 -0.4639 -0.4355 -0.4355 -0.1368 -0.1368 -0.0815 -0.0815 -0.0346 -0.0346 0.0463 0.0463 0.1166 0.1166 0.1189 0.1189 0.1715 0.1715 3.2349 3.2349 3.5030 3.5032 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 0.9999 0.9999 0.9961 0.9961 0.4009 0.4009 0.0038 0.0038 0.0032 0.0032 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.0409 ev ! total energy = -268.26426710 Ry Harris-Foulkes estimate = -268.26426710 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -58.93494008 Ry hartree contribution = 50.49918813 Ry xc contribution = -80.91847981 Ry ewald contribution = -178.90883921 Ry smearing contrib. (-TS) = -0.00119611 Ry convergence has been achieved in 15 iterations Writing output data file SexNCl3x2.save init_run : 2.72s CPU 2.78s WALL ( 1 calls) electrons : 119.93s CPU 120.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.12s CPU 2.14s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 99.57s CPU 100.28s WALL ( 15 calls) sum_band : 18.14s CPU 18.30s WALL ( 15 calls) v_of_rho : 0.45s CPU 0.44s WALL ( 16 calls) v_h : 0.04s CPU 0.04s WALL ( 16 calls) v_xc : 0.41s CPU 0.40s WALL ( 16 calls) newd : 1.40s CPU 1.41s WALL ( 16 calls) mix_rho : 0.25s CPU 0.26s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 403 calls) cegterg : 98.00s CPU 98.57s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.38s WALL ( 195 calls) addusdens : 0.64s CPU 0.66s WALL ( 15 calls) Called by *egterg: h_psi : 71.85s CPU 72.37s WALL ( 617 calls) s_psi : 1.48s CPU 1.47s WALL ( 617 calls) g_psi : 0.03s CPU 0.03s WALL ( 409 calls) cdiaghg : 20.49s CPU 20.55s WALL ( 604 calls) cegterg:over : 2.61s CPU 2.66s WALL ( 409 calls) cegterg:upda : 1.01s CPU 1.02s WALL ( 409 calls) cegterg:last : 0.63s CPU 0.59s WALL ( 195 calls) cdiaghg:chol : 0.97s CPU 0.95s WALL ( 604 calls) cdiaghg:inve : 0.65s CPU 0.66s WALL ( 604 calls) cdiaghg:para : 2.41s CPU 2.42s WALL ( 1208 calls) Called by h_psi: h_psi:vloc : 67.96s CPU 68.42s WALL ( 617 calls) h_psi:vnl : 3.84s CPU 3.91s WALL ( 617 calls) add_vuspsi : 1.69s CPU 1.74s WALL ( 617 calls) General routines calbec : 3.00s CPU 3.03s WALL ( 812 calls) fft : 1.21s CPU 1.20s WALL ( 480 calls) ffts : 0.15s CPU 0.16s WALL ( 124 calls) fftw : 81.06s CPU 81.56s WALL ( 155300 calls) interpolate : 0.45s CPU 0.45s WALL ( 124 calls) Parallel routines fft_scatter : 72.70s CPU 73.13s WALL ( 155904 calls) PWSCF : 2m 8.69s CPU 2m11.09s WALL This run was terminated on: 8:19:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=