Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:10:57 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 34 32 9 1271 1206 175 Max 35 33 10 1276 1224 179 Sum 2455 2373 657 91721 87297 12723 bravais-lattice index = 14 lattice parameter (alat) = 14.6784 a.u. unit-cell volume = 2212.3521 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 182.0000 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)= 14.678447 celldm(2)= 0.788426 celldm(3)= 0.887467 celldm(4)= 0.021379 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.788426 0.000000 ) a(3) = ( 0.000000 0.018973 0.887264 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.268350 -0.027122 ) b(3) = ( 0.000000 0.000000 1.127060 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3756867), wk = 0.0555556 k( 3) = ( 0.0000000 0.3170874 -0.0067805), wk = 0.0555556 k( 4) = ( 0.0000000 0.3170874 0.3689062), wk = 0.0555556 k( 5) = ( 0.0000000 0.3170874 -0.3824671), wk = 0.0555556 k( 6) = ( 0.0000000 -0.6341748 0.0135609), wk = 0.0277778 k( 7) = ( 0.0000000 -0.6341748 0.3892476), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3756867), wk = 0.1111111 k( 10) = ( 0.3333333 0.3170874 -0.0067805), wk = 0.1111111 k( 11) = ( 0.3333333 0.3170874 0.3689062), wk = 0.1111111 k( 12) = ( 0.3333333 0.3170874 -0.3824671), wk = 0.1111111 k( 13) = ( 0.3333333 -0.6341748 0.0135609), wk = 0.0555556 k( 14) = ( 0.3333333 -0.6341748 0.3892476), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 91721 G-vectors FFT dimensions: ( 64, 50, 60) Smooth grid: 87297 G-vectors FFT dimensions: ( 64, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 314, 68) NL pseudopotentials 0.81 Mb ( 157, 340) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.01 Mb ( 1218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 314, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.71 Mb ( 340, 2, 68) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 55.99864, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 42.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 2.4 total cpu time spent up to now is 12.8 secs total energy = -189.82348665 Ry Harris-Foulkes estimate = -189.88590982 Ry estimated scf accuracy < 0.13896102 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 2.6 total cpu time spent up to now is 17.6 secs total energy = -189.73884087 Ry Harris-Foulkes estimate = -189.96119912 Ry estimated scf accuracy < 0.86404029 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.1 secs total energy = -189.80068399 Ry Harris-Foulkes estimate = -189.88343267 Ry estimated scf accuracy < 0.53829407 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.6 secs total energy = -189.84474795 Ry Harris-Foulkes estimate = -189.87240303 Ry estimated scf accuracy < 0.23419646 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 1.0 total cpu time spent up to now is 29.1 secs total energy = -189.85257469 Ry Harris-Foulkes estimate = -189.86639057 Ry estimated scf accuracy < 0.12389274 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 32.7 secs total energy = -189.85702188 Ry Harris-Foulkes estimate = -189.85796208 Ry estimated scf accuracy < 0.00775238 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 1.0 total cpu time spent up to now is 36.6 secs total energy = -189.85744598 Ry Harris-Foulkes estimate = -189.85747666 Ry estimated scf accuracy < 0.00021693 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-07, avg # of iterations = 4.4 total cpu time spent up to now is 42.8 secs total energy = -189.85749258 Ry Harris-Foulkes estimate = -189.85750404 Ry estimated scf accuracy < 0.00003875 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 47.1 secs total energy = -189.85749568 Ry Harris-Foulkes estimate = -189.85749693 Ry estimated scf accuracy < 0.00000826 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 1.1 total cpu time spent up to now is 51.1 secs total energy = -189.85749646 Ry Harris-Foulkes estimate = -189.85749664 Ry estimated scf accuracy < 0.00000061 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 57.1 secs total energy = -189.85749667 Ry Harris-Foulkes estimate = -189.85749671 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 61.5 secs total energy = -189.85749668 Ry Harris-Foulkes estimate = -189.85749669 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 67.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10901 PWs) bands (ev): -12.4197 -12.4197 -12.1595 -12.1595 -10.9787 -10.9787 -10.9505 -10.9505 -10.9163 -10.9163 -10.8560 -10.8560 -10.8499 -10.8499 -10.7759 -10.7759 -5.5360 -5.5360 -5.1216 -5.1216 -3.0118 -3.0118 -2.8410 -2.8410 -2.6560 -2.6560 -2.5876 -2.5876 -2.4547 -2.4547 -2.2564 -2.2564 -1.1453 -1.1453 -0.9568 -0.9568 -0.9286 -0.9286 -0.7448 -0.7448 -0.6623 -0.6623 -0.5534 -0.5534 -0.3392 -0.3392 -0.3322 -0.3322 -0.0826 -0.0826 0.1127 0.1127 0.1400 0.1400 0.2040 0.2040 0.3220 0.3220 0.3714 0.3714 0.4101 0.4101 0.5123 0.5123 4.5281 4.5281 5.0176 5.0176 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 0.9992 0.9992 0.9944 0.9944 0.6180 0.6180 0.0003 0.0003 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 0.3757 ( 10911 PWs) bands (ev): -12.3660 -12.3660 -12.1928 -12.1928 -10.9779 -10.9779 -10.9649 -10.9649 -10.9266 -10.9266 -10.8693 -10.8693 -10.8558 -10.8558 -10.7799 -10.7799 -5.4369 -5.4369 -5.1814 -5.1814 -2.9910 -2.9910 -2.8296 -2.8296 -2.5856 -2.5856 -2.5247 -2.5247 -2.3981 -2.3981 -2.3717 -2.3717 -1.0994 -1.0994 -1.0740 -1.0740 -0.9806 -0.9806 -0.7685 -0.7685 -0.4604 -0.4604 -0.3911 -0.3911 -0.3543 -0.3543 -0.2608 -0.2608 -0.1462 -0.1462 -0.1079 -0.1079 0.0823 0.0823 0.1831 0.1831 0.2482 0.2482 0.3021 0.3021 0.3371 0.3371 0.6105 0.6105 4.5623 4.5623 5.0587 5.0587 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 0.9999 0.9999 0.8824 0.8824 0.0592 0.0592 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3171-0.0068 ( 10914 PWs) bands (ev): -12.3522 -12.3522 -12.1379 -12.1379 -11.0552 -11.0552 -10.9595 -10.9595 -10.9196 -10.9196 -10.8779 -10.8779 -10.8726 -10.8726 -10.7933 -10.7933 -5.4864 -5.4864 -5.1826 -5.1826 -2.7759 -2.7759 -2.7155 -2.7155 -2.5811 -2.5811 -2.5347 -2.5347 -2.3732 -2.3732 -2.3576 -2.3576 -1.3196 -1.3196 -1.3018 -1.3018 -0.9999 -0.9999 -0.6678 -0.6678 -0.6061 -0.6061 -0.4985 -0.4985 -0.3846 -0.3846 -0.1763 -0.1763 0.0124 0.0124 0.0319 0.0319 0.1033 0.1033 0.1847 0.1847 0.2850 0.2850 0.3890 0.3890 0.4668 0.4668 0.5042 0.5042 4.5463 4.5463 4.9833 4.9833 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 0.9996 0.9996 0.8693 0.8693 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3171 0.3689 ( 10891 PWs) bands (ev): -12.3046 -12.3046 -12.1617 -12.1617 -11.0266 -11.0266 -10.9654 -10.9654 -10.9486 -10.9486 -10.9038 -10.9038 -10.8825 -10.8825 -10.8026 -10.8026 -5.4117 -5.4117 -5.2128 -5.2128 -2.8302 -2.8302 -2.6978 -2.6978 -2.5744 -2.5744 -2.5249 -2.5249 -2.3053 -2.3053 -2.1971 -2.1971 -1.5212 -1.5212 -1.2247 -1.2247 -0.8461 -0.8461 -0.8100 -0.8100 -0.6082 -0.6082 -0.4834 -0.4834 -0.2467 -0.2467 -0.2286 -0.2286 -0.0213 -0.0213 0.0110 0.0110 0.0261 0.0261 0.1007 0.1007 0.2071 0.2071 0.4258 0.4258 0.4669 0.4669 0.5134 0.5134 4.5069 4.5069 4.9193 4.9193 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 0.9997 0.9997 0.5624 0.5624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3171-0.3825 ( 10919 PWs) bands (ev): -12.3049 -12.3049 -12.1601 -12.1601 -11.0358 -11.0358 -10.9701 -10.9701 -10.9502 -10.9502 -10.8924 -10.8924 -10.8807 -10.8807 -10.8018 -10.8018 -5.3976 -5.3976 -5.2219 -5.2219 -2.7851 -2.7851 -2.7292 -2.7292 -2.6225 -2.6225 -2.5496 -2.5496 -2.2711 -2.2711 -2.1892 -2.1892 -1.4947 -1.4947 -1.2106 -1.2106 -0.8628 -0.8628 -0.7578 -0.7578 -0.6179 -0.6179 -0.4838 -0.4838 -0.4024 -0.4024 -0.2825 -0.2825 0.0214 0.0214 0.0662 0.0662 0.0893 0.0893 0.1458 0.1458 0.2532 0.2532 0.3385 0.3385 0.3855 0.3855 0.5726 0.5726 4.5656 4.5656 5.0031 5.0031 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 0.9999 0.9999 0.9915 0.9915 0.0418 0.0418 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6342 0.0136 ( 10942 PWs) bands (ev): -12.2601 -12.2601 -12.1324 -12.1324 -11.1542 -11.1542 -10.9736 -10.9736 -10.9154 -10.9154 -10.9140 -10.9140 -10.8512 -10.8512 -10.8273 -10.8273 -5.3698 -5.3698 -5.3146 -5.3146 -2.8354 -2.8354 -2.5513 -2.5513 -2.4816 -2.4816 -2.3280 -2.3280 -2.2450 -2.2450 -2.1691 -2.1691 -1.5123 -1.5123 -1.3784 -1.3784 -1.0789 -1.0789 -0.8835 -0.8835 -0.7881 -0.7881 -0.7352 -0.7352 -0.3830 -0.3830 -0.1844 -0.1844 -0.0052 -0.0052 0.1057 0.1057 0.2157 0.2157 0.2349 0.2349 0.3769 0.3769 0.4211 0.4211 0.4822 0.4822 0.6053 0.6053 4.4943 4.4943 4.9701 4.9701 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 0.9995 0.9995 0.4064 0.4064 0.1429 0.1429 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 = 0.0000-0.6342 0.3892 ( 10901 PWs) bands (ev): -12.2251 -12.2251 -12.1367 -12.1367 -11.1260 -11.1260 -11.0190 -11.0190 -10.9162 -10.9162 -10.9116 -10.9116 -10.8617 -10.8617 -10.8606 -10.8606 -5.3397 -5.3397 -5.2878 -5.2878 -2.8451 -2.8451 -2.8011 -2.8011 -2.2174 -2.2174 -2.1876 -2.1876 -2.1659 -2.1659 -2.1142 -2.1142 -1.6735 -1.6735 -1.4024 -1.4024 -1.0816 -1.0816 -0.9749 -0.9749 -0.7760 -0.7760 -0.5093 -0.5093 -0.2852 -0.2852 -0.2584 -0.2584 -0.1194 -0.1194 0.0180 0.0180 0.2361 0.2361 0.2976 0.2976 0.3302 0.3302 0.3888 0.3888 0.4130 0.4130 0.5444 0.5444 4.4737 4.4737 4.9367 4.9367 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 0.1327 0.1327 0.0017 0.0017 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 10925 PWs) bands (ev): -12.3560 -12.3560 -12.2250 -12.2250 -10.9962 -10.9962 -10.9206 -10.9206 -10.9190 -10.9190 -10.8671 -10.8671 -10.8454 -10.8454 -10.7915 -10.7915 -5.4050 -5.4050 -5.1940 -5.1940 -2.9424 -2.9424 -2.8529 -2.8529 -2.7770 -2.7770 -2.5918 -2.5918 -2.3349 -2.3349 -2.2739 -2.2739 -1.0013 -1.0013 -0.8829 -0.8829 -0.8359 -0.8359 -0.7273 -0.7273 -0.6415 -0.6415 -0.5272 -0.5272 -0.4687 -0.4687 -0.2915 -0.2915 -0.1195 -0.1195 -0.0513 -0.0513 0.0552 0.0552 0.1189 0.1189 0.1472 0.1472 0.2740 0.2740 0.3777 0.3777 0.3984 0.3984 4.8947 4.8947 5.2031 5.2031 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 0.9988 0.9988 0.9906 0.9906 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3757 ( 10906 PWs) bands (ev): -12.3178 -12.3178 -12.2296 -12.2296 -11.0341 -11.0341 -10.9939 -10.9939 -10.9033 -10.9033 -10.8669 -10.8669 -10.8195 -10.8195 -10.7826 -10.7826 -5.3375 -5.3375 -5.2074 -5.2074 -2.9123 -2.9123 -2.8245 -2.8245 -2.6933 -2.6933 -2.5529 -2.5529 -2.3262 -2.3262 -2.3037 -2.3037 -1.1403 -1.1403 -0.9788 -0.9788 -0.9364 -0.9364 -0.7652 -0.7652 -0.6231 -0.6231 -0.5211 -0.5211 -0.2861 -0.2861 -0.2331 -0.2331 -0.1489 -0.1489 -0.0475 -0.0475 0.0174 0.0174 0.0633 0.0633 0.1462 0.1462 0.2208 0.2208 0.3649 0.3649 0.4679 0.4679 4.9003 4.9003 5.1894 5.1894 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 0.9912 0.9912 0.3189 0.3189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3171-0.0068 ( 10892 PWs) bands (ev): -12.2970 -12.2970 -12.1886 -12.1886 -11.0397 -11.0397 -10.9832 -10.9832 -10.9326 -10.9326 -10.8965 -10.8965 -10.8388 -10.8388 -10.8078 -10.8078 -5.3757 -5.3757 -5.2204 -5.2204 -2.7773 -2.7773 -2.6585 -2.6585 -2.5928 -2.5928 -2.5493 -2.5493 -2.3952 -2.3952 -2.3114 -2.3114 -1.2296 -1.2296 -1.0950 -1.0950 -0.9531 -0.9531 -0.8320 -0.8320 -0.7183 -0.7183 -0.5539 -0.5539 -0.3743 -0.3743 -0.3146 -0.3146 -0.1038 -0.1038 0.0012 0.0012 0.0921 0.0921 0.1992 0.1992 0.2425 0.2425 0.3095 0.3095 0.3651 0.3651 0.4859 0.4859 4.8388 4.8388 5.1443 5.1443 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 0.9998 0.9998 0.6970 0.6970 0.0868 0.0868 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3171 0.3689 ( 10896 PWs) bands (ev): -12.2631 -12.2631 -12.1904 -12.1904 -11.0220 -11.0220 -10.9951 -10.9951 -10.9616 -10.9616 -10.9215 -10.9215 -10.8424 -10.8424 -10.8169 -10.8169 -5.3197 -5.3197 -5.2180 -5.2180 -2.7756 -2.7756 -2.6703 -2.6703 -2.5735 -2.5735 -2.5257 -2.5257 -2.3346 -2.3346 -2.1817 -2.1817 -1.3372 -1.3372 -1.1250 -1.1250 -0.9925 -0.9925 -0.9005 -0.9005 -0.7811 -0.7811 -0.6276 -0.6276 -0.2825 -0.2825 -0.1885 -0.1885 -0.1028 -0.1028 -0.0481 -0.0481 0.0559 0.0559 0.0973 0.0973 0.2283 0.2283 0.3447 0.3447 0.4112 0.4112 0.5088 0.5088 4.8018 4.8018 5.0667 5.0667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2133 0.2133 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3171-0.3825 ( 10895 PWs) bands (ev): -12.2632 -12.2632 -12.1895 -12.1895 -11.0107 -11.0107 -11.0028 -11.0028 -10.9604 -10.9604 -10.9461 -10.9461 -10.8299 -10.8299 -10.8109 -10.8109 -5.3111 -5.3111 -5.2215 -5.2215 -2.7609 -2.7609 -2.6362 -2.6362 -2.5857 -2.5857 -2.4703 -2.4703 -2.3942 -2.3942 -2.2799 -2.2799 -1.2777 -1.2777 -1.2123 -1.2123 -0.9070 -0.9070 -0.8540 -0.8540 -0.7121 -0.7121 -0.6227 -0.6227 -0.3615 -0.3615 -0.2555 -0.2555 -0.1509 -0.1509 -0.0207 -0.0207 0.0760 0.0760 0.1525 0.1525 0.2663 0.2663 0.2855 0.2855 0.4031 0.4031 0.4923 0.4923 4.8654 4.8654 5.1133 5.1133 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 0.9999 0.9999 0.9861 0.9861 0.0163 0.0163 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6342 0.0136 ( 10900 PWs) bands (ev): -12.2217 -12.2217 -12.1565 -12.1565 -11.1334 -11.1334 -11.0445 -11.0445 -10.9133 -10.9133 -10.9094 -10.9094 -10.8366 -10.8366 -10.8304 -10.8304 -5.3135 -5.3135 -5.2836 -5.2836 -2.6910 -2.6910 -2.5920 -2.5920 -2.5445 -2.5445 -2.3972 -2.3972 -2.1855 -2.1855 -2.1204 -2.1204 -1.3838 -1.3838 -1.2205 -1.2205 -1.1809 -1.1809 -0.9536 -0.9536 -0.9030 -0.9030 -0.8536 -0.8536 -0.3330 -0.3330 -0.2881 -0.2881 -0.0884 -0.0884 -0.0495 -0.0495 0.1423 0.1423 0.2062 0.2062 0.3487 0.3487 0.4714 0.4714 0.5178 0.5178 0.5337 0.5337 4.7609 4.7609 5.0377 5.0377 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 0.9934 0.9934 0.5788 0.5788 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 = 0.3333-0.6342 0.3892 ( 10921 PWs) bands (ev): -12.1961 -12.1961 -12.1510 -12.1510 -11.0976 -11.0976 -11.0317 -11.0317 -10.9417 -10.9417 -10.9270 -10.9270 -10.8680 -10.8680 -10.8643 -10.8643 -5.2771 -5.2771 -5.2492 -5.2492 -2.7703 -2.7703 -2.7179 -2.7179 -2.3288 -2.3288 -2.2477 -2.2477 -2.1413 -2.1413 -2.1151 -2.1151 -1.4684 -1.4684 -1.3274 -1.3274 -1.1276 -1.1276 -1.0686 -1.0686 -0.8851 -0.8851 -0.7436 -0.7436 -0.3018 -0.3018 -0.2600 -0.2600 -0.1964 -0.1964 -0.0706 -0.0706 0.1855 0.1855 0.1974 0.1974 0.3416 0.3416 0.4183 0.4183 0.4846 0.4846 0.5107 0.5107 4.7535 4.7536 5.0006 5.0006 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 0.8631 0.8631 0.7243 0.7243 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.2105 ev ! total energy = -189.85749668 Ry Harris-Foulkes estimate = -189.85749669 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.06190696 Ry hartree contribution = 35.80351294 Ry xc contribution = -51.55064430 Ry ewald contribution = -137.04727592 Ry smearing contrib. (-TS) = -0.00118245 Ry convergence has been achieved in 13 iterations Writing output data file SiS4.save init_run : 1.68s CPU 1.79s WALL ( 1 calls) electrons : 62.81s CPU 63.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.38s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 50.70s CPU 51.24s WALL ( 14 calls) sum_band : 10.22s CPU 10.31s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.72s CPU 1.75s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 406 calls) cegterg : 47.74s CPU 48.21s WALL ( 196 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.17s WALL ( 196 calls) addusdens : 0.63s CPU 0.63s WALL ( 14 calls) Called by *egterg: h_psi : 33.45s CPU 33.86s WALL ( 628 calls) s_psi : 2.44s CPU 2.47s WALL ( 628 calls) g_psi : 0.05s CPU 0.04s WALL ( 418 calls) cdiaghg : 9.05s CPU 9.09s WALL ( 600 calls) cegterg:over : 1.43s CPU 1.45s WALL ( 418 calls) cegterg:upda : 0.83s CPU 0.85s WALL ( 418 calls) cegterg:last : 0.38s CPU 0.41s WALL ( 196 calls) cdiaghg:chol : 0.38s CPU 0.38s WALL ( 600 calls) cdiaghg:inve : 0.21s CPU 0.24s WALL ( 600 calls) cdiaghg:para : 0.60s CPU 0.57s WALL ( 1200 calls) Called by h_psi: h_psi:vloc : 28.05s CPU 28.44s WALL ( 628 calls) h_psi:vnl : 5.34s CPU 5.36s WALL ( 628 calls) add_vuspsi : 2.85s CPU 2.87s WALL ( 628 calls) General routines calbec : 3.45s CPU 3.51s WALL ( 824 calls) fft : 0.22s CPU 0.23s WALL ( 428 calls) ffts : 0.06s CPU 0.05s WALL ( 112 calls) fftw : 33.47s CPU 33.79s WALL ( 158928 calls) interpolate : 0.10s CPU 0.10s WALL ( 112 calls) Parallel routines fft_scatter : 24.30s CPU 24.35s WALL ( 159468 calls) PWSCF : 1m 9.18s CPU 1m11.94s WALL This run was terminated on: 9:12: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=