Program PWSCF v.5.1.1 starts on 23Dec2015 at 2: 7:55 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 44 12 3166 2654 384 Max 51 45 13 3171 2685 391 Sum 2409 2139 589 152067 128279 18559 bravais-lattice index = 14 lattice parameter (alat) = 7.7384 a.u. unit-cell volume = 2393.3266 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.738428 celldm(2)= 2.083272 celldm(3)= 2.479121 celldm(4)= 0.000000 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 2.083272 0.000000 ) a(3) = ( 0.000000 0.000000 2.479121 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.480014 -0.000000 ) b(3) = ( 0.000000 0.000000 0.403369 ) PseudoPot. # 1 for S read from file: /home/autes/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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 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 I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -1.2395604 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0416361 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2395604 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0416361 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 -E -1 Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1344563), wk = 0.0444444 k( 3) = ( 0.0000000 0.1600047 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1600047 0.1344563), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1344563), wk = 0.0888889 k( 7) = ( 0.2000000 0.1600047 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1600047 0.1344563), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1344563), wk = 0.0888889 k( 11) = ( 0.4000000 0.1600047 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1600047 0.1344563), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 152067 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 128279 G-vectors FFT dimensions: ( 40, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 674, 86) NL pseudopotentials 1.73 Mb ( 337, 336) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 3168) G-vector shells 0.01 Mb ( 1537) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.54 Mb ( 674, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.88 Mb ( 336, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.99722, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 45.4 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 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 = 8.19E-04, avg # of iterations = 1.7 total cpu time spent up to now is 73.3 secs total energy = -255.43861656 Ry Harris-Foulkes estimate = -255.66711810 Ry estimated scf accuracy < 0.57254340 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-04, avg # of iterations = 2.1 total cpu time spent up to now is 87.1 secs total energy = -255.51932415 Ry Harris-Foulkes estimate = -255.52538319 Ry estimated scf accuracy < 0.03953886 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-05, avg # of iterations = 4.1 total cpu time spent up to now is 103.3 secs total energy = -255.52380446 Ry Harris-Foulkes estimate = -255.52454840 Ry estimated scf accuracy < 0.01235150 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 116.3 secs total energy = -255.52475332 Ry Harris-Foulkes estimate = -255.52462311 Ry estimated scf accuracy < 0.00148692 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 6.3 total cpu time spent up to now is 137.1 secs total energy = -255.52490078 Ry Harris-Foulkes estimate = -255.52496886 Ry estimated scf accuracy < 0.00025531 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 151.7 secs total energy = -255.52494431 Ry Harris-Foulkes estimate = -255.52494867 Ry estimated scf accuracy < 0.00002852 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-08, avg # of iterations = 2.5 total cpu time spent up to now is 170.8 secs total energy = -255.52494775 Ry Harris-Foulkes estimate = -255.52495436 Ry estimated scf accuracy < 0.00001614 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 190.1 secs total energy = -255.52495491 Ry Harris-Foulkes estimate = -255.52495664 Ry estimated scf accuracy < 0.00000841 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.0 total cpu time spent up to now is 204.0 secs total energy = -255.52495539 Ry Harris-Foulkes estimate = -255.52495528 Ry estimated scf accuracy < 0.00000312 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.33E-09, avg # of iterations = 2.8 total cpu time spent up to now is 222.4 secs total energy = -255.52495670 Ry Harris-Foulkes estimate = -255.52495629 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 2.2 total cpu time spent up to now is 239.9 secs total energy = -255.52495739 Ry Harris-Foulkes estimate = -255.52495680 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 260.2 secs total energy = -255.52495831 Ry Harris-Foulkes estimate = -255.52495809 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 278.6 secs total energy = -255.52495836 Ry Harris-Foulkes estimate = -255.52495845 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 300.2 secs total energy = -255.52495881 Ry Harris-Foulkes estimate = -255.52495881 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 2.9 total cpu time spent up to now is 321.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16019 PWs) bands (ev): -9.0160 -9.0160 -8.7552 -8.7552 -7.4483 -7.4483 -7.1781 -7.1781 -7.0641 -7.0641 -6.9555 -6.9555 -6.9552 -6.9552 -6.8705 -6.8705 -4.1420 -4.1420 -3.5090 -3.5090 -2.5189 -2.5189 -1.8707 -1.8707 0.5988 0.5988 0.8530 0.8530 1.2496 1.2496 1.4558 1.4558 1.5210 1.5210 1.7000 1.7000 1.8880 1.8880 1.9219 1.9219 2.8648 2.8648 2.9993 2.9993 3.0903 3.0903 3.1216 3.1216 3.2331 3.2331 3.3638 3.3638 3.5175 3.5175 3.7236 3.7236 3.7438 3.7438 4.0332 4.0332 4.1016 4.1016 4.1372 4.1372 4.2014 4.2014 4.4467 4.4467 4.5208 4.5208 5.1082 5.1082 6.4198 6.4198 6.8947 6.8947 7.0145 7.0145 7.1405 7.1405 7.5446 7.5446 7.6838 7.6838 7.9792 7.9792 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 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 0.1345 ( 15963 PWs) bands (ev): -8.9579 -8.9579 -8.8283 -8.8283 -7.4255 -7.4255 -7.2603 -7.2602 -7.0453 -7.0452 -6.9584 -6.9583 -6.8779 -6.8779 -6.8669 -6.8669 -4.0507 -4.0507 -3.7516 -3.7515 -2.2875 -2.2871 -1.9803 -1.9798 0.5942 0.5952 0.7404 0.7406 1.2945 1.3007 1.3964 1.4162 1.6895 1.7080 1.8134 1.8200 1.9621 1.9640 2.1415 2.1457 2.5335 2.5379 2.8915 2.9087 2.9913 3.0028 3.0751 3.0890 3.1733 3.1976 3.2497 3.2766 3.4398 3.4568 3.5560 3.5679 3.6862 3.6927 3.8470 3.8538 4.0792 4.0805 4.1557 4.1718 4.5535 4.5542 4.8746 4.8801 4.9344 4.9414 5.0367 5.0389 6.2945 6.3029 6.5568 6.5780 7.0495 7.0505 7.1212 7.1459 7.3942 7.4053 7.4843 7.4905 7.9352 7.9356 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 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 0.1600-0.0000 ( 16030 PWs) bands (ev): -8.9406 -8.9406 -8.8054 -8.8053 -7.3777 -7.3776 -7.3645 -7.3643 -7.2267 -7.2265 -7.1437 -7.1437 -6.7275 -6.7272 -6.6637 -6.6634 -3.9863 -3.9862 -3.6668 -3.6667 -2.2199 -2.2198 -1.8737 -1.8735 0.3209 0.3212 0.3332 0.3351 1.2513 1.2637 1.3445 1.3500 1.5126 1.5210 1.5667 1.5686 1.9189 1.9213 2.2526 2.2572 2.5159 2.5221 2.8064 2.8162 2.9830 3.0089 3.0763 3.1096 3.1922 3.2204 3.3272 3.3515 3.7050 3.7115 3.7886 3.8121 3.9499 3.9503 3.9559 3.9776 4.1364 4.1551 4.1893 4.2111 4.4711 4.4712 4.8558 4.8606 4.9668 4.9735 5.3514 5.3528 6.6344 6.6368 6.8959 6.9087 7.0030 7.0055 7.3158 7.3373 7.3927 7.3967 7.5678 7.5718 7.8808 7.8834 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 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 0.1600 0.1345 ( 16021 PWs) bands (ev): -8.9034 -8.9034 -8.8346 -8.8346 -7.5370 -7.5369 -7.4697 -7.4696 -7.0395 -7.0393 -6.9404 -6.9402 -6.7687 -6.7686 -6.7257 -6.7255 -3.9597 -3.9596 -3.8043 -3.8042 -2.0970 -2.0968 -1.9289 -1.9286 0.3342 0.3352 0.4110 0.4124 1.3143 1.3251 1.3820 1.3890 1.5636 1.5726 1.7213 1.7271 1.7919 1.7959 2.1587 2.1642 2.2287 2.2315 2.5282 2.5387 2.9852 3.0011 3.0488 3.0563 3.1809 3.2055 3.5253 3.5414 3.7282 3.7370 3.7953 3.8041 3.8993 3.9025 3.9469 3.9680 4.2963 4.3037 4.3585 4.3630 4.7340 4.7427 4.8836 4.8870 5.1190 5.1247 5.3027 5.3072 6.4341 6.4411 6.5481 6.5637 7.0931 7.1107 7.2010 7.2111 7.3372 7.3500 7.4052 7.4329 7.8504 7.8559 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 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 = 0.2000-0.0000-0.0000 ( 16024 PWs) bands (ev): -8.7678 -8.7676 -8.5170 -8.5168 -7.3354 -7.3353 -7.0696 -7.0695 -6.9849 -6.9844 -6.9207 -6.9207 -6.8577 -6.8575 -6.8259 -6.8255 -4.2435 -4.2434 -3.7058 -3.7056 -2.6740 -2.6736 -2.2147 -2.2145 0.4776 0.4791 0.6470 0.6490 0.7043 0.7152 0.7825 0.7933 1.5814 1.5830 1.6791 1.6850 1.7962 1.8041 1.9657 1.9839 2.2460 2.2529 2.3808 2.4027 2.4782 2.4945 2.5864 2.6121 2.8203 2.8211 3.1173 3.1202 3.1608 3.1670 3.4053 3.4161 3.4738 3.4878 3.9747 3.9782 4.2064 4.2204 4.2431 4.2494 4.6271 4.6346 4.7130 4.7134 4.9952 5.0023 5.2427 5.2441 6.8200 6.8305 6.9500 6.9758 7.1309 7.1471 7.1928 7.1995 7.6865 7.6954 8.0374 8.0379 8.1588 8.1654 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 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 = 0.2000-0.0000 0.1345 ( 16039 PWs) bands (ev): -8.7124 -8.7122 -8.5880 -8.5878 -7.2899 -7.2898 -7.1276 -7.1276 -6.9992 -6.9989 -6.9546 -6.9543 -6.8119 -6.8116 -6.7844 -6.7843 -4.1435 -4.1432 -3.8837 -3.8833 -2.5181 -2.5174 -2.2986 -2.2980 0.3226 0.3263 0.3989 0.4027 0.8356 0.8435 0.9790 0.9904 1.5473 1.5496 1.5910 1.5954 1.7693 1.7712 2.0735 2.0780 2.3325 2.3556 2.4848 2.4960 2.6733 2.6994 2.7948 2.8081 3.0051 3.0272 3.1386 3.1466 3.2385 3.2423 3.3415 3.3524 3.5383 3.5482 3.5913 3.6009 3.8757 3.8875 4.1714 4.1771 4.4247 4.4270 4.5761 4.5781 4.9460 4.9474 5.1547 5.1561 6.8423 6.8470 7.0436 7.0493 7.4721 7.4778 7.5925 7.5961 7.7595 7.7889 7.9098 7.9345 8.2243 8.2354 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 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 = 0.2000 0.1600-0.0000 ( 16038 PWs) bands (ev): -8.6935 -8.6934 -8.5627 -8.5626 -7.2827 -7.2824 -7.2663 -7.2660 -7.0978 -7.0977 -7.0203 -7.0203 -6.7343 -6.7340 -6.6557 -6.6553 -4.0912 -4.0909 -3.8195 -3.8192 -2.4334 -2.4331 -2.1936 -2.1932 0.4097 0.4127 0.4826 0.4870 0.6501 0.6520 0.7237 0.7303 1.3130 1.3169 1.4225 1.4312 1.6813 1.6913 1.7232 1.7401 2.0383 2.0493 2.1475 2.1636 2.5510 2.5757 2.6937 2.7092 2.9886 2.9950 3.1681 3.1803 3.2127 3.2254 3.5829 3.5906 3.9841 3.9988 4.0788 4.0911 4.2581 4.2649 4.5709 4.5749 4.7720 4.7762 4.9182 4.9205 5.1257 5.1280 5.2850 5.2888 6.7859 6.7911 6.9601 6.9711 7.0726 7.0768 7.1919 7.2015 7.8502 7.8599 8.1515 8.1630 8.2224 8.2324 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 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 = 0.2000 0.1600 0.1345 ( 16031 PWs) bands (ev): -8.6581 -8.6579 -8.5916 -8.5915 -7.3982 -7.3981 -7.3383 -7.3382 -6.9670 -6.9668 -6.8643 -6.8640 -6.7724 -6.7722 -6.7048 -6.7045 -4.0474 -4.0471 -3.9132 -3.9129 -2.3571 -2.3567 -2.2397 -2.2393 0.3502 0.3520 0.4451 0.4480 0.5731 0.5767 0.6798 0.6836 1.2746 1.2788 1.3987 1.4012 1.7758 1.7791 1.9146 1.9228 2.2845 2.2935 2.3474 2.3545 2.6343 2.6541 2.7735 2.7951 2.8968 2.9097 3.1376 3.1525 3.2986 3.3096 3.5105 3.5130 3.7107 3.7190 3.9177 3.9302 4.1593 4.1665 4.3285 4.3353 4.6838 4.6880 4.7875 4.7909 5.1273 5.1286 5.2640 5.2657 6.9975 7.0033 7.1696 7.1737 7.3998 7.4047 7.5412 7.5459 7.7695 7.7775 8.1263 8.1292 8.1931 8.2052 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 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 = 0.4000-0.0000-0.0000 ( 16040 PWs) bands (ev): -8.0966 -8.0964 -7.8946 -7.8942 -7.3138 -7.3133 -7.3016 -7.3002 -6.8766 -6.8765 -6.8288 -6.8287 -6.7292 -6.7287 -6.6960 -6.6957 -4.0778 -4.0775 -3.8410 -3.8408 -3.2888 -3.2887 -3.1917 -3.1917 -0.1100 -0.1098 0.0829 0.0840 0.3828 0.3857 0.6870 0.6920 1.2336 1.2365 1.3455 1.3501 1.7386 1.7398 1.8441 1.8512 1.8744 1.8829 2.0912 2.0980 2.3353 2.3436 2.6111 2.6276 2.7183 2.7228 2.7743 2.7868 3.0441 3.0498 3.2268 3.2495 3.4076 3.4102 3.5063 3.5141 3.8091 3.8112 3.8589 3.8718 4.1521 4.1522 4.4493 4.4501 4.5197 4.5247 4.7266 4.7313 7.2060 7.2092 7.5802 7.5809 7.7227 7.7247 7.8079 7.8225 8.2268 8.2284 8.4845 8.4898 8.6058 8.6082 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 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 = 0.4000-0.0000 0.1345 ( 16055 PWs) bands (ev): -8.0530 -8.0527 -7.9535 -7.9531 -7.3014 -7.3004 -7.2922 -7.2910 -6.8921 -6.8921 -6.8148 -6.8146 -6.7486 -6.7484 -6.6832 -6.6831 -4.0226 -4.0220 -3.9048 -3.9040 -3.2616 -3.2599 -3.2117 -3.2102 -0.0278 -0.0275 0.2411 0.2449 0.2988 0.3035 0.6020 0.6060 1.2431 1.2477 1.3122 1.3246 1.4480 1.4604 1.7128 1.7130 2.0054 2.0106 2.2656 2.2706 2.3965 2.4095 2.5146 2.5334 2.6277 2.6358 2.7096 2.7130 2.8916 2.9012 3.0459 3.0578 3.5692 3.5738 3.7343 3.7449 3.8778 3.8879 3.9420 3.9485 4.3751 4.3823 4.4956 4.5019 4.5936 4.6015 4.7838 4.7875 7.1960 7.2017 7.3632 7.3791 7.5313 7.5440 7.7483 7.7566 8.2396 8.2459 8.3033 8.3101 8.5437 8.5502 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 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 = 0.4000 0.1600-0.0000 ( 16070 PWs) bands (ev): -8.0296 -8.0292 -7.9217 -7.9213 -7.3025 -7.3018 -7.2845 -7.2835 -6.8783 -6.8771 -6.8733 -6.8720 -6.7920 -6.7918 -6.7560 -6.7558 -3.9579 -3.9575 -3.8367 -3.8362 -3.1687 -3.1680 -3.1208 -3.1201 0.0297 0.0302 0.2243 0.2250 0.2974 0.2991 0.5567 0.5593 1.0083 1.0229 1.0981 1.1104 1.3455 1.3460 1.4777 1.4858 1.8709 1.8791 2.0273 2.0356 2.1976 2.2048 2.3456 2.3545 2.7307 2.7360 2.9835 2.9839 3.1708 3.1775 3.4368 3.4412 3.5938 3.6004 3.6444 3.6610 3.7401 3.7430 3.9951 4.0000 4.4874 4.4946 4.5703 4.5731 4.8168 4.8209 5.1365 5.1388 7.1680 7.1701 7.6419 7.6468 7.8608 7.8744 8.0289 8.0384 8.2341 8.2448 8.4072 8.4144 8.5841 8.5997 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 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 = 0.4000 0.1600 0.1345 ( 16061 PWs) bands (ev): -8.0017 -8.0014 -7.9472 -7.9468 -7.3082 -7.3077 -7.2916 -7.2911 -6.9028 -6.9028 -6.8508 -6.8505 -6.7918 -6.7916 -6.7426 -6.7425 -3.9252 -3.9248 -3.8639 -3.8635 -3.1607 -3.1598 -3.1351 -3.1342 0.0976 0.0982 0.2341 0.2357 0.3995 0.4022 0.5351 0.5380 0.9732 0.9772 1.0321 1.0386 1.3392 1.3438 1.6032 1.6065 1.7314 1.7399 1.8425 1.8505 1.9509 1.9537 2.2204 2.2247 2.9480 2.9537 3.0903 3.0936 3.1887 3.1911 3.3300 3.3393 3.5214 3.5331 3.8183 3.8218 3.9247 3.9329 4.0513 4.0553 4.6620 4.6658 4.7634 4.7669 4.9120 4.9169 5.0549 5.0580 7.1213 7.1235 7.2878 7.2944 7.5674 7.5721 7.8292 7.8355 8.2782 8.2787 8.3886 8.3948 8.5155 8.5183 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 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 5.8731 ev ! total energy = -255.52495886 Ry Harris-Foulkes estimate = -255.52495885 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.15077020 Ry hartree contribution = 27.20586634 Ry xc contribution = -87.36476169 Ry ewald contribution = -204.51683370 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file SbSI.save init_run : 17.10s CPU 27.88s WALL ( 1 calls) electrons : 270.60s CPU 276.42s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 5.13s WALL ( 1 calls) potinit : 0.70s CPU 1.96s WALL ( 1 calls) Called by electrons: c_bands : 226.25s CPU 230.14s WALL ( 16 calls) sum_band : 29.93s CPU 30.47s WALL ( 16 calls) v_of_rho : 0.59s CPU 1.15s WALL ( 16 calls) v_h : 0.03s CPU 0.03s WALL ( 16 calls) v_xc : 0.56s CPU 0.79s WALL ( 16 calls) newd : 14.08s CPU 14.32s WALL ( 16 calls) mix_rho : 0.56s CPU 1.26s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.82s WALL ( 396 calls) cegterg : 211.06s CPU 214.77s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.52s CPU 2.61s WALL ( 192 calls) addusdens : 4.68s CPU 4.68s WALL ( 16 calls) Called by *egterg: h_psi : 122.46s CPU 124.02s WALL ( 740 calls) s_psi : 19.96s CPU 20.01s WALL ( 740 calls) g_psi : 0.30s CPU 0.31s WALL ( 536 calls) cdiaghg : 35.04s CPU 34.95s WALL ( 716 calls) cegterg:over : 16.14s CPU 16.06s WALL ( 536 calls) cegterg:upda : 6.42s CPU 6.55s WALL ( 536 calls) cegterg:last : 3.39s CPU 3.42s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 82.27s CPU 82.82s WALL ( 740 calls) h_psi:vnl : 39.78s CPU 40.74s WALL ( 740 calls) add_vuspsi : 17.75s CPU 18.16s WALL ( 740 calls) General routines calbec : 29.40s CPU 29.89s WALL ( 932 calls) fft : 1.08s CPU 2.77s WALL ( 490 calls) ffts : 0.08s CPU 0.12s WALL ( 128 calls) fftw : 91.67s CPU 92.06s WALL ( 210736 calls) interpolate : 0.22s CPU 0.26s WALL ( 128 calls) Parallel routines fft_scatter : 57.70s CPU 57.71s WALL ( 211354 calls) PWSCF : 4m57.95s CPU 5m33.71s WALL This run was terminated on: 2:13:28 23Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=