Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 2 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 33 9 2301 1055 156 Max 56 34 10 2305 1087 162 Sum 3985 2395 673 165807 76849 11311 bravais-lattice index = 14 lattice parameter (alat) = 13.4214 a.u. unit-cell volume = 1709.5530 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 4 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 48.0000 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)= 13.421442 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 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. # 4 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 H 1.00 1.00790 H( 1.00) Sn 14.00 118.71000 Sn( 1.00) Cl 7.00 35.45300 Cl( 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: 165807 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 76849 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 268, 88) NL pseudopotentials 0.58 Mb ( 134, 282) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2302) G-vector shells 0.01 Mb ( 751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 268, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.76 Mb ( 282, 2, 88) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 73.99877, renormalised to 74.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 20.3 secs total energy = -421.25216261 Ry Harris-Foulkes estimate = -421.94561808 Ry estimated scf accuracy < 1.11340711 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 3.1 total cpu time spent up to now is 25.5 secs total energy = -421.48344804 Ry Harris-Foulkes estimate = -421.92131226 Ry estimated scf accuracy < 0.84468771 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.0 secs total energy = -421.67341113 Ry Harris-Foulkes estimate = -421.69196785 Ry estimated scf accuracy < 0.03879182 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 3.9 total cpu time spent up to now is 35.0 secs total energy = -421.68270824 Ry Harris-Foulkes estimate = -421.68533109 Ry estimated scf accuracy < 0.00597299 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-06, avg # of iterations = 6.3 total cpu time spent up to now is 41.1 secs total energy = -421.68405164 Ry Harris-Foulkes estimate = -421.68422464 Ry estimated scf accuracy < 0.00035496 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-07, avg # of iterations = 5.5 total cpu time spent up to now is 46.6 secs total energy = -421.68412681 Ry Harris-Foulkes estimate = -421.68413207 Ry estimated scf accuracy < 0.00001538 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.3 total cpu time spent up to now is 51.3 secs total energy = -421.68413114 Ry Harris-Foulkes estimate = -421.68413190 Ry estimated scf accuracy < 0.00000198 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 55.6 secs total energy = -421.68413136 Ry Harris-Foulkes estimate = -421.68413142 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 59.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9577 PWs) bands (ev): -19.5500 -19.5500 -19.5500 -19.5500 -18.5538 -18.5538 -18.5538 -18.5538 -18.4454 -18.4454 -16.6752 -16.6752 -16.6496 -16.6496 -12.7063 -12.7063 -11.8274 -11.8274 -11.8087 -11.8087 -11.8087 -11.8087 -11.2625 -11.2625 -11.2625 -11.2625 -6.1014 -6.1014 -6.0910 -6.0910 -6.0910 -6.0910 -6.0417 -6.0417 -6.0299 -6.0299 -6.0299 -6.0299 -4.9207 -4.9207 -1.8968 -1.8968 -1.7993 -1.7993 -1.7993 -1.7993 -0.5306 -0.5306 -0.5306 -0.5306 -0.4776 -0.4776 0.6204 0.6204 0.6204 0.6204 0.6802 0.6802 0.7747 0.7747 0.7747 0.7747 0.8251 0.8251 0.9658 0.9658 0.9658 0.9658 1.3491 1.3491 1.4197 1.4197 1.4197 1.4197 4.1166 4.1166 6.6191 6.6191 7.5047 7.5047 7.7590 7.7590 8.0342 8.0342 8.0342 8.0342 9.0384 9.0428 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 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 0.3062 ( 9591 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5538 -18.5538 -18.5538 -18.5538 -18.4454 -18.4454 -16.6699 -16.6699 -16.6519 -16.6519 -12.6773 -12.6773 -11.8819 -11.8819 -11.7965 -11.7965 -11.7848 -11.7848 -11.2958 -11.2958 -11.2958 -11.2958 -6.0789 -6.0789 -6.0712 -6.0712 -6.0406 -6.0406 -6.0327 -6.0327 -6.0248 -6.0248 -5.9974 -5.9974 -4.7860 -4.7860 -1.9989 -1.9989 -1.6978 -1.6978 -1.6375 -1.6375 -0.5596 -0.5596 -0.4413 -0.4413 -0.3974 -0.3974 0.4410 0.4410 0.4495 0.4495 0.4918 0.4918 0.5534 0.5534 0.5567 0.5567 0.7253 0.7253 0.8913 0.8913 0.9637 0.9637 1.2109 1.2109 1.2790 1.2790 1.3004 1.3004 4.5419 4.5419 7.1472 7.1472 7.8231 7.8231 7.9163 7.9163 8.4090 8.4091 8.5576 8.5577 9.3149 9.3175 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 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 0.0000-0.6124 ( 9588 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6595 -16.6595 -16.6593 -16.6593 -12.6431 -12.6431 -11.9521 -11.9521 -11.7697 -11.7697 -11.7574 -11.7574 -11.3326 -11.3326 -11.3326 -11.3326 -6.0525 -6.0525 -6.0448 -6.0448 -6.0345 -6.0345 -6.0262 -6.0262 -5.9843 -5.9843 -5.9633 -5.9633 -4.6385 -4.6385 -2.1565 -2.1565 -1.4977 -1.4977 -1.4273 -1.4273 -0.5441 -0.5441 -0.3084 -0.3084 -0.2536 -0.2536 0.0286 0.0286 0.1802 0.1802 0.2026 0.2026 0.3001 0.3001 0.3025 0.3025 0.8488 0.8488 0.8874 0.8874 0.9529 0.9529 1.1112 1.1112 1.1490 1.1490 1.1875 1.1875 4.9698 4.9698 7.7070 7.7070 8.0014 8.0014 8.1105 8.1105 8.9979 8.9979 9.1849 9.1849 9.5623 9.6649 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 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 0.2887-0.1021 ( 9591 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5538 -18.5538 -18.5538 -18.5538 -18.4454 -18.4454 -16.6699 -16.6699 -16.6519 -16.6519 -12.6773 -12.6773 -11.8819 -11.8819 -11.7965 -11.7965 -11.7848 -11.7848 -11.2958 -11.2958 -11.2958 -11.2958 -6.0789 -6.0789 -6.0712 -6.0712 -6.0406 -6.0406 -6.0327 -6.0327 -6.0248 -6.0248 -5.9974 -5.9974 -4.7860 -4.7860 -1.9989 -1.9989 -1.6978 -1.6978 -1.6375 -1.6375 -0.5596 -0.5596 -0.4413 -0.4413 -0.3974 -0.3974 0.4410 0.4410 0.4495 0.4495 0.4918 0.4918 0.5534 0.5534 0.5567 0.5567 0.7253 0.7253 0.8913 0.8913 0.9637 0.9637 1.2109 1.2109 1.2790 1.2790 1.3004 1.3004 4.5419 4.5419 7.1472 7.1472 7.8231 7.8231 7.9163 7.9163 8.4090 8.4091 8.5576 8.5577 9.3113 9.3163 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 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 0.2887 0.2041 ( 9573 PWs) bands (ev): -19.5501 -19.5501 -19.5500 -19.5500 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6689 -16.6689 -16.6519 -16.6519 -12.6686 -12.6686 -11.8355 -11.8355 -11.8181 -11.8181 -11.8154 -11.8154 -11.3545 -11.3545 -11.2587 -11.2587 -6.0648 -6.0648 -6.0577 -6.0577 -6.0383 -6.0383 -6.0261 -6.0261 -6.0180 -6.0180 -5.9947 -5.9947 -4.7406 -4.7406 -1.8349 -1.8349 -1.7478 -1.7478 -1.7093 -1.7093 -0.6697 -0.6697 -0.3570 -0.3570 -0.3183 -0.3183 0.2623 0.2623 0.4931 0.4931 0.5144 0.5144 0.5231 0.5231 0.5716 0.5716 0.7680 0.7680 0.7959 0.7959 0.8719 0.8719 1.0551 1.0551 1.1045 1.1045 1.3918 1.3918 4.6777 4.6777 7.3368 7.3368 8.0504 8.0504 8.1829 8.1829 8.4776 8.4776 8.5545 8.5545 9.2512 9.2512 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 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 0.2887-0.7144 ( 9591 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6619 -16.6619 -16.6560 -16.6560 -12.6350 -12.6350 -11.8998 -11.8998 -11.8042 -11.8042 -11.7905 -11.7905 -11.3854 -11.3854 -11.2911 -11.2911 -6.0380 -6.0380 -6.0305 -6.0305 -6.0225 -6.0225 -6.0106 -6.0106 -5.9900 -5.9900 -5.9700 -5.9700 -4.5908 -4.5908 -1.9507 -1.9507 -1.6119 -1.6119 -1.5162 -1.5162 -0.6585 -0.6585 -0.3266 -0.3266 -0.1722 -0.1722 0.0423 0.0423 0.1570 0.1570 0.2198 0.2198 0.4613 0.4613 0.4808 0.4808 0.6898 0.6898 0.7570 0.7570 0.8319 0.8319 0.8945 0.8945 0.9771 0.9771 1.2679 1.2679 5.0966 5.0966 8.1585 8.1585 8.2650 8.2650 8.5241 8.5241 8.9602 8.9602 9.2036 9.2037 9.4186 9.4186 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 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 0.2887-0.4082 ( 9607 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6637 -16.6637 -16.6552 -16.6552 -12.6453 -12.6453 -11.8998 -11.8998 -11.8256 -11.8256 -11.7630 -11.7630 -11.3325 -11.3325 -11.3213 -11.3213 -6.0549 -6.0549 -6.0353 -6.0353 -6.0258 -6.0258 -6.0107 -6.0107 -6.0020 -6.0020 -5.9789 -5.9789 -4.6409 -4.6409 -1.9730 -1.9730 -1.7132 -1.7132 -1.4576 -1.4576 -0.5618 -0.5618 -0.3827 -0.3827 -0.3036 -0.3036 0.0988 0.0988 0.1708 0.1708 0.4258 0.4258 0.4658 0.4658 0.5208 0.5208 0.6702 0.6702 0.7293 0.7293 0.9105 0.9105 1.0093 1.0093 1.1540 1.1540 1.1696 1.1696 4.9613 4.9613 7.8476 7.8476 8.1284 8.1284 8.3179 8.3179 8.7309 8.7309 9.1336 9.1336 9.4509 9.4510 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 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 = 0.0000-0.5774 0.2041 ( 9588 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6595 -16.6595 -16.6593 -16.6593 -12.6431 -12.6431 -11.9521 -11.9521 -11.7697 -11.7697 -11.7574 -11.7574 -11.3326 -11.3326 -11.3326 -11.3326 -6.0525 -6.0525 -6.0448 -6.0448 -6.0345 -6.0345 -6.0262 -6.0262 -5.9843 -5.9843 -5.9633 -5.9633 -4.6385 -4.6385 -2.1565 -2.1565 -1.4977 -1.4977 -1.4273 -1.4273 -0.5441 -0.5441 -0.3084 -0.3084 -0.2536 -0.2536 0.0286 0.0286 0.1802 0.1802 0.2026 0.2026 0.3001 0.3001 0.3025 0.3025 0.8488 0.8488 0.8874 0.8874 0.9529 0.9529 1.1112 1.1112 1.1490 1.1490 1.1875 1.1875 4.9698 4.9698 7.7070 7.7070 8.0014 8.0014 8.1105 8.1105 8.9979 8.9979 9.1849 9.1849 9.5624 9.6657 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 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 = 0.0000-0.5774 0.5103 ( 9591 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6619 -16.6619 -16.6560 -16.6560 -12.6350 -12.6350 -11.8998 -11.8998 -11.8042 -11.8042 -11.7905 -11.7905 -11.3854 -11.3854 -11.2911 -11.2911 -6.0380 -6.0380 -6.0305 -6.0305 -6.0225 -6.0225 -6.0106 -6.0106 -5.9900 -5.9900 -5.9700 -5.9700 -4.5908 -4.5908 -1.9507 -1.9507 -1.6119 -1.6119 -1.5162 -1.5162 -0.6585 -0.6585 -0.3266 -0.3266 -0.1722 -0.1722 0.0423 0.0423 0.1570 0.1570 0.2198 0.2198 0.4613 0.4613 0.4808 0.4808 0.6898 0.6898 0.7570 0.7570 0.8319 0.8319 0.8945 0.8945 0.9771 0.9771 1.2679 1.2679 5.0966 5.0966 8.1585 8.1585 8.2650 8.2650 8.5241 8.5241 8.9602 8.9602 9.2036 9.2037 9.4186 9.4187 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 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 = 0.0000-0.5774-0.4082 ( 9640 PWs) bands (ev): -19.5501 -19.5501 -19.5500 -19.5500 -18.5540 -18.5540 -18.5538 -18.5538 -18.4454 -18.4454 -16.6626 -16.6626 -16.6543 -16.6543 -12.6266 -12.6266 -11.8432 -11.8432 -11.8274 -11.8274 -11.8170 -11.8170 -11.4554 -11.4554 -11.2550 -11.2550 -6.0269 -6.0269 -6.0190 -6.0190 -6.0183 -6.0183 -6.0097 -6.0097 -5.9813 -5.9813 -5.9598 -5.9598 -4.5414 -4.5414 -1.7668 -1.7668 -1.6919 -1.6919 -1.5385 -1.5385 -0.8203 -0.8203 -0.1921 -0.1921 -0.0215 -0.0215 0.0059 0.0059 0.0258 0.0258 0.3097 0.3097 0.3684 0.3684 0.4466 0.4466 0.6612 0.6612 0.6979 0.6979 0.7210 0.7210 0.7755 0.7755 0.7939 0.7939 1.3830 1.3830 5.2165 5.2165 8.5466 8.5466 8.6568 8.6568 8.9733 8.9733 8.9849 8.9849 9.0418 9.0418 9.3880 9.3880 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 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 = 0.2500-0.7217 0.1021 ( 9591 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6619 -16.6619 -16.6560 -16.6560 -12.6350 -12.6350 -11.8998 -11.8998 -11.8042 -11.8042 -11.7905 -11.7905 -11.3854 -11.3854 -11.2911 -11.2911 -6.0380 -6.0380 -6.0305 -6.0305 -6.0225 -6.0225 -6.0106 -6.0106 -5.9900 -5.9900 -5.9700 -5.9700 -4.5908 -4.5908 -1.9507 -1.9507 -1.6119 -1.6119 -1.5162 -1.5162 -0.6585 -0.6585 -0.3266 -0.3266 -0.1722 -0.1722 0.0423 0.0423 0.1570 0.1570 0.2198 0.2198 0.4613 0.4613 0.4808 0.4808 0.6898 0.6898 0.7570 0.7570 0.8319 0.8319 0.8945 0.8945 0.9771 0.9771 1.2679 1.2679 5.0966 5.0966 8.1585 8.1585 8.2650 8.2650 8.5241 8.5241 8.9602 8.9603 9.2036 9.2037 9.4185 9.4190 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 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 = 0.2500-0.7217 0.4082 ( 9607 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6637 -16.6637 -16.6552 -16.6552 -12.6453 -12.6453 -11.8998 -11.8998 -11.8256 -11.8256 -11.7630 -11.7630 -11.3325 -11.3325 -11.3213 -11.3213 -6.0549 -6.0549 -6.0353 -6.0353 -6.0258 -6.0258 -6.0107 -6.0107 -6.0020 -6.0020 -5.9789 -5.9789 -4.6409 -4.6409 -1.9730 -1.9730 -1.7132 -1.7132 -1.4576 -1.4576 -0.5618 -0.5618 -0.3827 -0.3827 -0.3036 -0.3036 0.0988 0.0988 0.1708 0.1708 0.4258 0.4258 0.4658 0.4658 0.5208 0.5208 0.6702 0.6702 0.7293 0.7293 0.9105 0.9105 1.0093 1.0093 1.1540 1.1540 1.1696 1.1696 4.9613 4.9613 7.8476 7.8476 8.1284 8.1284 8.3179 8.3179 8.7309 8.7309 9.1336 9.1336 9.4508 9.4509 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 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 = 0.2500-0.7217-0.2041 ( 9620 PWs) bands (ev): -19.5501 -19.5501 -19.5501 -19.5501 -18.5539 -18.5539 -18.5538 -18.5538 -18.4454 -18.4454 -16.6584 -16.6584 -16.6584 -16.6584 -12.6239 -12.6239 -11.8608 -11.8608 -11.8305 -11.8305 -11.8208 -11.8208 -11.3835 -11.3835 -11.3048 -11.3048 -6.0225 -6.0225 -6.0193 -6.0193 -6.0113 -6.0113 -6.0074 -6.0074 -5.9855 -5.9855 -5.9706 -5.9706 -4.5390 -4.5390 -1.7832 -1.7832 -1.6605 -1.6605 -1.6015 -1.6015 -0.5690 -0.5690 -0.5477 -0.5477 -0.0176 -0.0176 0.0653 0.0653 0.1511 0.1511 0.2955 0.2955 0.3268 0.3268 0.5137 0.5137 0.5647 0.5647 0.6759 0.6759 0.7298 0.7298 0.7849 0.7849 1.0976 1.0976 1.1220 1.1220 5.2344 5.2344 8.5814 8.5814 8.8314 8.8315 8.8329 8.8329 9.0484 9.0484 9.1235 9.1237 9.2409 9.2409 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 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 2.3753 ev ! total energy = -421.68413139 Ry Harris-Foulkes estimate = -421.68413139 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -181.60039191 Ry hartree contribution = 120.97152622 Ry xc contribution = -130.53040205 Ry ewald contribution = -230.52486365 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SnH8xNCl3x2.save init_run : 1.86s CPU 1.95s WALL ( 1 calls) electrons : 43.79s CPU 44.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.38s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 36.35s CPU 36.71s WALL ( 9 calls) sum_band : 6.16s CPU 6.25s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.14s CPU 1.16s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 247 calls) cegterg : 35.15s CPU 35.47s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.00s WALL ( 117 calls) addusdens : 0.58s CPU 0.59s WALL ( 9 calls) Called by *egterg: h_psi : 23.26s CPU 23.57s WALL ( 528 calls) s_psi : 1.63s CPU 1.61s WALL ( 528 calls) g_psi : 0.02s CPU 0.03s WALL ( 398 calls) cdiaghg : 8.41s CPU 8.40s WALL ( 515 calls) cegterg:over : 1.15s CPU 1.21s WALL ( 398 calls) cegterg:upda : 0.79s CPU 0.79s WALL ( 398 calls) cegterg:last : 0.32s CPU 0.30s WALL ( 117 calls) cdiaghg:chol : 0.42s CPU 0.38s WALL ( 515 calls) cdiaghg:inve : 0.24s CPU 0.25s WALL ( 515 calls) cdiaghg:para : 0.52s CPU 0.50s WALL ( 1030 calls) Called by h_psi: h_psi:vloc : 19.72s CPU 19.99s WALL ( 528 calls) h_psi:vnl : 3.48s CPU 3.52s WALL ( 528 calls) add_vuspsi : 1.86s CPU 1.88s WALL ( 528 calls) General routines calbec : 2.20s CPU 2.22s WALL ( 645 calls) fft : 0.25s CPU 0.26s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 22.02s CPU 22.25s WALL ( 133812 calls) interpolate : 0.10s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 14.12s CPU 14.25s WALL ( 134182 calls) PWSCF : 0m50.42s CPU 1m 3.06s WALL This run was terminated on: 9:30: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=