Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 4 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 2322 1059 159 Max 56 34 10 2329 1088 165 Sum 4021 2395 673 167487 77233 11575 bravais-lattice index = 14 lattice parameter (alat) = 13.4479 a.u. unit-cell volume = 1719.6830 (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)= 13.447900 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 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Sn 14.00 118.71000 Sn( 1.00) N 5.00 14.00670 N( 1.00) Cl 7.00 35.45300 Cl( 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: 167487 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 77233 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 274, 88) NL pseudopotentials 0.59 Mb ( 137, 282) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2329) G-vector shells 0.01 Mb ( 753) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 274, 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 13.9 secs per-process dynamical memory: 77.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 18.9 secs total energy = -421.24241858 Ry Harris-Foulkes estimate = -421.98948635 Ry estimated scf accuracy < 1.21174840 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 3.2 total cpu time spent up to now is 24.2 secs total energy = -421.52373020 Ry Harris-Foulkes estimate = -421.87537163 Ry estimated scf accuracy < 0.65204829 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.8 secs total energy = -421.66972147 Ry Harris-Foulkes estimate = -421.68707465 Ry estimated scf accuracy < 0.03517594 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-05, avg # of iterations = 4.8 total cpu time spent up to now is 34.2 secs total energy = -421.67840996 Ry Harris-Foulkes estimate = -421.68182113 Ry estimated scf accuracy < 0.00752559 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 6.3 total cpu time spent up to now is 40.3 secs total energy = -421.68009160 Ry Harris-Foulkes estimate = -421.68026388 Ry estimated scf accuracy < 0.00036117 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 5.5 total cpu time spent up to now is 46.0 secs total energy = -421.68016716 Ry Harris-Foulkes estimate = -421.68017221 Ry estimated scf accuracy < 0.00001503 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 51.1 secs total energy = -421.68017233 Ry Harris-Foulkes estimate = -421.68017416 Ry estimated scf accuracy < 0.00000449 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 55.5 secs total energy = -421.68017263 Ry Harris-Foulkes estimate = -421.68017283 Ry estimated scf accuracy < 0.00000050 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-10, avg # of iterations = 2.2 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): -19.5452 -19.5452 -19.5452 -19.5452 -18.5473 -18.5473 -18.5473 -18.5473 -18.4416 -18.4416 -17.3250 -17.3250 -17.3071 -17.3071 -12.6521 -12.6521 -11.7950 -11.7950 -11.7773 -11.7773 -11.7773 -11.7773 -11.2560 -11.2560 -11.2560 -11.2560 -6.5626 -6.5626 -6.5514 -6.5514 -6.5514 -6.5514 -6.5210 -6.5210 -6.5088 -6.5088 -6.5088 -6.5088 -4.9115 -4.9115 -1.8735 -1.8735 -1.7788 -1.7788 -1.7788 -1.7788 -0.5365 -0.5365 -0.5365 -0.5365 -0.4830 -0.4830 0.6433 0.6433 0.6433 0.6433 0.7032 0.7032 0.7528 0.7528 0.7528 0.7528 0.8181 0.8181 0.9584 0.9584 0.9584 0.9584 1.3554 1.3554 1.4258 1.4258 1.4258 1.4258 3.9996 3.9996 6.8203 6.8203 7.6559 7.6559 7.8711 7.8711 7.9483 7.9483 7.9483 7.9483 9.2204 9.2257 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 ( 9654 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5474 -18.5474 -18.5473 -18.5473 -18.4416 -18.4416 -17.3216 -17.3216 -17.3090 -17.3090 -12.6135 -12.6135 -11.8574 -11.8574 -11.7615 -11.7615 -11.7503 -11.7503 -11.2930 -11.2930 -11.2929 -11.2929 -6.5443 -6.5443 -6.5357 -6.5357 -6.5156 -6.5156 -6.5126 -6.5126 -6.5035 -6.5035 -6.4887 -6.4887 -4.7698 -4.7698 -1.9660 -1.9660 -1.6701 -1.6701 -1.6117 -1.6117 -0.5254 -0.5254 -0.4408 -0.4408 -0.3953 -0.3953 0.4423 0.4423 0.4601 0.4601 0.4937 0.4937 0.5303 0.5303 0.5394 0.5394 0.7504 0.7504 0.8890 0.8890 0.9601 0.9601 1.2154 1.2154 1.2832 1.2832 1.3040 1.3040 4.4585 4.4585 7.3143 7.3143 7.7335 7.7335 8.2118 8.2118 8.3451 8.3451 8.5092 8.5092 9.4582 9.4589 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 ( 9684 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5474 -18.5474 -18.5473 -18.5473 -18.4416 -18.4416 -17.3145 -17.3145 -17.3144 -17.3144 -12.5667 -12.5667 -11.9382 -11.9382 -11.7303 -11.7303 -11.7184 -11.7184 -11.3346 -11.3346 -11.3346 -11.3346 -6.5209 -6.5209 -6.5146 -6.5146 -6.5125 -6.5125 -6.5058 -6.5058 -6.4792 -6.4792 -6.4643 -6.4643 -4.6128 -4.6128 -2.1191 -2.1191 -1.4604 -1.4604 -1.3918 -1.3918 -0.4474 -0.4474 -0.3032 -0.3032 -0.2457 -0.2457 -0.0080 -0.0080 0.2014 0.2014 0.2192 0.2192 0.2666 0.2666 0.2673 0.2673 0.8737 0.8737 0.9056 0.9056 0.9553 0.9553 1.1097 1.1097 1.1433 1.1433 1.1887 1.1887 4.9066 4.9066 7.5946 7.5946 8.1249 8.1249 8.3396 8.3396 9.0195 9.0196 9.2465 9.2465 9.7387 9.7387 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 ( 9654 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5474 -18.5474 -18.5473 -18.5473 -18.4416 -18.4416 -17.3216 -17.3216 -17.3090 -17.3090 -12.6135 -12.6135 -11.8574 -11.8574 -11.7615 -11.7615 -11.7503 -11.7503 -11.2930 -11.2930 -11.2929 -11.2929 -6.5443 -6.5443 -6.5357 -6.5357 -6.5156 -6.5156 -6.5126 -6.5126 -6.5035 -6.5035 -6.4887 -6.4887 -4.7698 -4.7698 -1.9660 -1.9660 -1.6701 -1.6701 -1.6117 -1.6117 -0.5254 -0.5254 -0.4408 -0.4408 -0.3953 -0.3953 0.4423 0.4423 0.4601 0.4601 0.4937 0.4937 0.5303 0.5303 0.5394 0.5394 0.7504 0.7504 0.8890 0.8890 0.9601 0.9601 1.2154 1.2154 1.2832 1.2832 1.3040 1.3040 4.4585 4.4585 7.3143 7.3143 7.7335 7.7335 8.2118 8.2118 8.3451 8.3451 8.5092 8.5092 9.4585 9.4587 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 ( 9613 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5474 -18.5474 -18.5473 -18.5473 -18.4416 -18.4416 -17.3209 -17.3209 -17.3090 -17.3090 -12.6016 -12.6016 -11.8036 -11.8036 -11.7866 -11.7866 -11.7855 -11.7855 -11.3571 -11.3571 -11.2524 -11.2524 -6.5349 -6.5349 -6.5260 -6.5260 -6.5127 -6.5127 -6.5078 -6.5078 -6.4980 -6.4980 -6.4864 -6.4864 -4.7221 -4.7221 -1.8046 -1.8046 -1.7229 -1.7229 -1.6696 -1.6696 -0.6388 -0.6388 -0.3458 -0.3458 -0.3063 -0.3063 0.2201 0.2201 0.4884 0.4884 0.5345 0.5345 0.5484 0.5484 0.5978 0.5978 0.7465 0.7465 0.7902 0.7902 0.8652 0.8652 1.0564 1.0564 1.1051 1.1051 1.3982 1.3982 4.6030 4.6030 7.4849 7.4849 8.0939 8.0939 8.3782 8.3782 8.4052 8.4052 8.4680 8.4680 9.5173 9.5176 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 ( 9670 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5475 -18.5475 -18.5473 -18.5473 -18.4416 -18.4416 -17.3162 -17.3162 -17.3121 -17.3121 -12.5554 -12.5554 -11.8798 -11.8798 -11.7696 -11.7696 -11.7567 -11.7567 -11.3909 -11.3909 -11.2882 -11.2882 -6.5147 -6.5147 -6.5068 -6.5068 -6.5030 -6.5030 -6.4917 -6.4917 -6.4792 -6.4792 -6.4682 -6.4682 -4.5625 -4.5625 -1.9167 -1.9167 -1.5775 -1.5775 -1.4721 -1.4721 -0.6018 -0.6018 -0.2836 -0.2836 -0.1495 -0.1495 0.0136 0.0136 0.1374 0.1374 0.2284 0.2284 0.4655 0.4655 0.5030 0.5030 0.6752 0.6752 0.7678 0.7678 0.8329 0.8329 0.8891 0.8891 0.9717 0.9717 1.2710 1.2710 5.0371 5.0371 8.1243 8.1243 8.3071 8.3071 8.7361 8.7361 8.9474 8.9474 9.2320 9.2320 9.6302 9.6302 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 ( 9665 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5474 -18.5474 -18.5474 -18.5474 -18.4416 -18.4416 -17.3174 -17.3174 -17.3115 -17.3115 -12.5699 -12.5699 -11.8793 -11.8793 -11.7952 -11.7952 -11.7239 -11.7239 -11.3344 -11.3344 -11.3199 -11.3199 -6.5250 -6.5250 -6.5135 -6.5135 -6.5048 -6.5048 -6.4928 -6.4928 -6.4865 -6.4865 -6.4753 -6.4753 -4.6157 -4.6157 -1.9385 -1.9385 -1.6789 -1.6789 -1.4212 -1.4212 -0.5061 -0.5061 -0.3475 -0.3475 -0.2919 -0.2919 0.0894 0.0894 0.1413 0.1413 0.4260 0.4260 0.4962 0.4962 0.5079 0.5079 0.6596 0.6596 0.7373 0.7373 0.9164 0.9164 1.0097 1.0097 1.1534 1.1534 1.1701 1.1701 4.8975 4.8975 7.9788 7.9788 8.0027 8.0027 8.6054 8.6054 8.6602 8.6602 9.1757 9.1757 9.6666 9.6667 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 ( 9684 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5474 -18.5474 -18.5473 -18.5473 -18.4416 -18.4416 -17.3145 -17.3145 -17.3144 -17.3144 -12.5667 -12.5667 -11.9382 -11.9382 -11.7303 -11.7303 -11.7184 -11.7184 -11.3346 -11.3346 -11.3346 -11.3346 -6.5209 -6.5209 -6.5146 -6.5146 -6.5125 -6.5125 -6.5058 -6.5058 -6.4792 -6.4792 -6.4643 -6.4643 -4.6128 -4.6128 -2.1191 -2.1191 -1.4604 -1.4604 -1.3918 -1.3918 -0.4474 -0.4474 -0.3032 -0.3032 -0.2457 -0.2457 -0.0080 -0.0080 0.2014 0.2014 0.2192 0.2192 0.2666 0.2666 0.2673 0.2673 0.8737 0.8737 0.9056 0.9056 0.9553 0.9553 1.1097 1.1097 1.1433 1.1433 1.1887 1.1887 4.9066 4.9066 7.5946 7.5946 8.1249 8.1249 8.3396 8.3396 9.0195 9.0196 9.2465 9.2465 9.7387 9.7387 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 ( 9670 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5475 -18.5475 -18.5473 -18.5473 -18.4416 -18.4416 -17.3162 -17.3162 -17.3121 -17.3121 -12.5554 -12.5554 -11.8798 -11.8798 -11.7696 -11.7696 -11.7567 -11.7567 -11.3909 -11.3909 -11.2882 -11.2882 -6.5147 -6.5147 -6.5068 -6.5068 -6.5030 -6.5030 -6.4917 -6.4917 -6.4792 -6.4792 -6.4682 -6.4682 -4.5625 -4.5625 -1.9167 -1.9167 -1.5775 -1.5775 -1.4721 -1.4721 -0.6018 -0.6018 -0.2836 -0.2836 -0.1495 -0.1495 0.0136 0.0136 0.1374 0.1374 0.2284 0.2284 0.4655 0.4655 0.5030 0.5030 0.6752 0.6752 0.7678 0.7678 0.8329 0.8329 0.8891 0.8891 0.9717 0.9717 1.2710 1.2710 5.0371 5.0371 8.1243 8.1243 8.3071 8.3071 8.7361 8.7361 8.9474 8.9474 9.2320 9.2320 9.6301 9.6302 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): -19.5453 -19.5453 -19.5452 -19.5452 -18.5475 -18.5475 -18.5473 -18.5473 -18.4416 -18.4416 -17.3168 -17.3168 -17.3109 -17.3109 -12.5435 -12.5435 -11.8116 -11.8116 -11.7959 -11.7959 -11.7899 -11.7899 -11.4691 -11.4691 -11.2487 -11.2487 -6.5091 -6.5091 -6.5006 -6.5006 -6.4963 -6.4963 -6.4871 -6.4871 -6.4712 -6.4712 -6.4642 -6.4642 -4.5105 -4.5105 -1.7328 -1.7328 -1.6615 -1.6615 -1.4764 -1.4764 -0.7537 -0.7537 -0.2439 -0.2439 0.0092 0.0092 0.0311 0.0311 0.0619 0.0619 0.3218 0.3218 0.3833 0.3833 0.4696 0.4696 0.6427 0.6427 0.6785 0.6785 0.7233 0.7233 0.7541 0.7541 0.7941 0.7941 1.3895 1.3895 5.1603 5.1603 8.5155 8.5156 8.6789 8.6789 8.9393 8.9393 9.1160 9.1160 9.1686 9.1686 9.4838 9.4838 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 ( 9670 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5475 -18.5475 -18.5473 -18.5473 -18.4416 -18.4416 -17.3162 -17.3162 -17.3121 -17.3121 -12.5554 -12.5554 -11.8798 -11.8798 -11.7696 -11.7696 -11.7567 -11.7567 -11.3909 -11.3909 -11.2882 -11.2882 -6.5147 -6.5147 -6.5068 -6.5068 -6.5030 -6.5030 -6.4917 -6.4917 -6.4792 -6.4792 -6.4682 -6.4682 -4.5625 -4.5625 -1.9167 -1.9167 -1.5775 -1.5775 -1.4721 -1.4721 -0.6018 -0.6018 -0.2836 -0.2836 -0.1495 -0.1495 0.0136 0.0136 0.1374 0.1374 0.2284 0.2284 0.4655 0.4655 0.5030 0.5030 0.6752 0.6752 0.7678 0.7678 0.8329 0.8329 0.8891 0.8891 0.9717 0.9717 1.2710 1.2710 5.0371 5.0371 8.1243 8.1243 8.3071 8.3071 8.7361 8.7361 8.9474 8.9474 9.2320 9.2320 9.6301 9.6301 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 ( 9665 PWs) bands (ev): -19.5452 -19.5452 -19.5452 -19.5452 -18.5474 -18.5474 -18.5474 -18.5474 -18.4416 -18.4416 -17.3174 -17.3174 -17.3115 -17.3115 -12.5699 -12.5699 -11.8793 -11.8793 -11.7952 -11.7952 -11.7239 -11.7239 -11.3344 -11.3344 -11.3199 -11.3199 -6.5250 -6.5250 -6.5135 -6.5135 -6.5048 -6.5048 -6.4928 -6.4928 -6.4865 -6.4865 -6.4753 -6.4753 -4.6157 -4.6157 -1.9385 -1.9385 -1.6789 -1.6789 -1.4212 -1.4212 -0.5061 -0.5061 -0.3475 -0.3475 -0.2919 -0.2919 0.0894 0.0894 0.1413 0.1413 0.4260 0.4260 0.4962 0.4962 0.5079 0.5079 0.6596 0.6596 0.7373 0.7373 0.9164 0.9164 1.0097 1.0097 1.1534 1.1534 1.1701 1.1701 4.8975 4.8975 7.9788 7.9788 8.0027 8.0027 8.6054 8.6054 8.6602 8.6602 9.1756 9.1757 9.6666 9.6666 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 ( 9676 PWs) bands (ev): -19.5453 -19.5453 -19.5452 -19.5452 -18.5475 -18.5475 -18.5474 -18.5474 -18.4416 -18.4416 -17.3139 -17.3139 -17.3138 -17.3138 -12.5400 -12.5400 -11.8356 -11.8356 -11.8017 -11.8017 -11.7919 -11.7919 -11.3854 -11.3854 -11.3039 -11.3039 -6.5069 -6.5069 -6.4994 -6.4994 -6.4960 -6.4960 -6.4860 -6.4860 -6.4761 -6.4761 -6.4657 -6.4657 -4.5070 -4.5070 -1.7584 -1.7584 -1.6193 -1.6193 -1.5561 -1.5561 -0.5146 -0.5146 -0.4956 -0.4956 0.0020 0.0020 0.0652 0.0652 0.1551 0.1551 0.2955 0.2955 0.3312 0.3312 0.5301 0.5301 0.5701 0.5701 0.6590 0.6590 0.6957 0.6957 0.7992 0.7992 1.0990 1.0990 1.1207 1.1207 5.1768 5.1768 8.5035 8.5035 8.8424 8.8424 8.8785 8.8785 9.0896 9.0896 9.2513 9.2514 9.6036 9.6038 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 2.4313 ev ! total energy = -421.68017272 Ry Harris-Foulkes estimate = -421.68017272 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.72617664 Ry hartree contribution = 120.37131893 Ry xc contribution = -130.71418177 Ry ewald contribution = -230.61113323 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SnH8xNCl3x2.save init_run : 1.80s CPU 1.90s WALL ( 1 calls) electrons : 45.37s CPU 46.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.36s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 37.71s CPU 38.11s WALL ( 9 calls) sum_band : 6.40s CPU 6.47s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.01s 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 : 0.09s CPU 0.10s WALL ( 247 calls) cegterg : 36.50s CPU 36.84s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.00s WALL ( 117 calls) addusdens : 0.60s CPU 0.60s WALL ( 9 calls) Called by *egterg: h_psi : 23.89s CPU 24.21s WALL ( 559 calls) s_psi : 1.60s CPU 1.62s WALL ( 559 calls) g_psi : 0.03s CPU 0.03s WALL ( 429 calls) cdiaghg : 9.04s CPU 9.03s WALL ( 546 calls) cegterg:over : 1.20s CPU 1.24s WALL ( 429 calls) cegterg:upda : 0.78s CPU 0.81s WALL ( 429 calls) cegterg:last : 0.29s CPU 0.30s WALL ( 117 calls) cdiaghg:chol : 0.44s CPU 0.40s WALL ( 546 calls) cdiaghg:inve : 0.28s CPU 0.27s WALL ( 546 calls) cdiaghg:para : 0.52s CPU 0.54s WALL ( 1092 calls) Called by h_psi: h_psi:vloc : 20.28s CPU 20.59s WALL ( 559 calls) h_psi:vnl : 3.56s CPU 3.57s WALL ( 559 calls) add_vuspsi : 1.88s CPU 1.91s WALL ( 559 calls) General routines calbec : 2.28s CPU 2.24s WALL ( 676 calls) fft : 0.22s CPU 0.25s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 22.91s CPU 23.08s WALL ( 133952 calls) interpolate : 0.08s CPU 0.09s WALL ( 76 calls) Parallel routines fft_scatter : 14.89s CPU 15.02s WALL ( 134322 calls) PWSCF : 0m51.58s CPU 1m 3.01s WALL This run was terminated on: 9:30: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=