Program PWSCF v.5.4.0 starts on 3Dec2017 at 17:20:16 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 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Reading input from relax.in Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 band group will be used ELPA distributed-memory algorithm (size of sub-group: 2* 2 procs) Found symmetry operation: I + ( 0.3333 0.0000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 663 332 88 150766 53288 7340 Max 667 333 89 150769 53326 7347 Sum 10627 5317 1417 2412275 852913 117509 bravais-lattice index = 0 lattice parameter (alat) = 17.9048 a.u. unit-cell volume = 13583.1372 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 2 number of electrons = 468.00 number of Kohn-Sham states= 281 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 200 celldm(1)= 17.904790 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.866025 0.500000 0.000000 ) a(2) = ( 0.866025 -0.500000 0.000000 ) a(3) = ( 0.000000 0.000000 2.732509 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.577350 0.999999 0.000000 ) b(2) = ( 0.577350 -0.999999 0.000000 ) b(3) = ( 0.000000 0.000000 0.365964 ) PseudoPot. # 1 for Mo read from file: /home/manoar/pseudo_potential/Mo.pbe-spn-rrkjus_psl.0.2.UPF MD5 check sum: b9ecd546894700c2fd2e2ae6f7455ecc Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1229 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /home/manoar/pseudo_potential/S.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: e5b4535a4bf9e0cc2db60196e4d9c48e Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1151 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) S 6.00 32.06000 S( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Mo tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 S tau( 2) = ( 0.1924502 0.0000000 0.1646982 ) 3 S tau( 3) = ( 0.1924502 0.0000000 -0.1646982 ) 4 Mo tau( 4) = ( 0.2886753 0.1666668 0.0000000 ) 5 S tau( 5) = ( 0.4811255 0.1666668 0.1646982 ) 6 S tau( 6) = ( 0.4811255 0.1666668 -0.1646982 ) 7 Mo tau( 7) = ( 0.5773506 0.3333335 0.0000000 ) 8 S tau( 8) = ( 0.7698008 0.3333335 0.1646982 ) 9 S tau( 9) = ( 0.7698008 0.3333335 -0.1646982 ) 10 Mo tau( 10) = ( 0.2886753 -0.1666668 0.0000000 ) 11 S tau( 11) = ( 0.4811255 -0.1666668 0.1646982 ) 12 S tau( 12) = ( 0.4811255 -0.1666668 -0.1646982 ) 13 Mo tau( 13) = ( 0.5773506 0.0000000 0.0000000 ) 14 S tau( 14) = ( 0.7698008 0.0000000 0.1646982 ) 15 S tau( 15) = ( 0.7698008 0.0000000 -0.1646982 ) 16 Mo tau( 16) = ( 0.8660259 0.1666668 0.0000000 ) 17 S tau( 17) = ( 1.0584761 0.1666668 0.1646982 ) 18 S tau( 18) = ( 1.0584761 0.1666668 -0.1646982 ) 19 Mo tau( 19) = ( 0.5773506 -0.3333335 0.0000000 ) 20 S tau( 20) = ( 0.7698008 -0.3333335 0.1646982 ) 21 S tau( 21) = ( 0.7698008 -0.3333335 -0.1646982 ) 22 Mo tau( 22) = ( 0.8660259 -0.1666668 0.0000000 ) 23 S tau( 23) = ( 1.0584761 -0.1666668 0.1646982 ) 24 S tau( 24) = ( 1.0584761 -0.1666668 -0.1646982 ) 25 Mo tau( 25) = ( 1.1547012 0.0000000 0.0000000 ) 26 S tau( 26) = ( 1.3471514 0.0000000 0.1646982 ) 27 S tau( 27) = ( 1.3471514 0.0000000 -0.1646982 ) 28 S tau( 28) = ( 0.0000000 0.0000000 0.7863468 ) 29 S tau( 29) = ( 0.0000000 0.0000000 0.4569504 ) 30 Mo tau( 30) = ( 0.1924502 0.0000000 0.6216486 ) 31 S tau( 31) = ( 0.2886753 0.1666668 0.7863468 ) 32 S tau( 32) = ( 0.2886753 0.1666668 0.4569504 ) 33 Mo tau( 33) = ( 0.4811255 0.1666668 0.6216486 ) 34 S tau( 34) = ( 0.5773506 0.3333335 0.7863468 ) 35 S tau( 35) = ( 0.5773506 0.3333335 0.4569504 ) 36 Mo tau( 36) = ( 0.7698008 0.3333335 0.6216486 ) 37 S tau( 37) = ( 0.2886753 -0.1666668 0.7863468 ) 38 S tau( 38) = ( 0.2886753 -0.1666668 0.4569504 ) 39 Mo tau( 39) = ( 0.4811255 -0.1666668 0.6216486 ) 40 S tau( 40) = ( 0.5773506 0.0000000 0.7863468 ) 41 S tau( 41) = ( 0.5773506 0.0000000 0.4569504 ) 42 Mo tau( 42) = ( 0.7698008 0.0000000 0.6216486 ) 43 S tau( 43) = ( 0.8660259 0.1666668 0.7863468 ) 44 S tau( 44) = ( 0.8660259 0.1666668 0.4569504 ) 45 Mo tau( 45) = ( 1.0584761 0.1666668 0.6216486 ) 46 S tau( 46) = ( 0.5773506 -0.3333335 0.7863468 ) 47 S tau( 47) = ( 0.5773506 -0.3333335 0.4569504 ) 48 Mo tau( 48) = ( 0.7698008 -0.3333335 0.6216486 ) 49 S tau( 49) = ( 0.8660259 -0.1666668 0.7863468 ) 50 S tau( 50) = ( 0.8660259 -0.1666668 0.4569504 ) 51 Mo tau( 51) = ( 1.0584761 -0.1666668 0.6216486 ) 52 S tau( 52) = ( 1.1547012 0.0000000 0.7863468 ) 53 S tau( 53) = ( 1.1547012 0.0000000 0.4569504 ) 54 Mo tau( 54) = ( 1.3471514 0.0000000 0.6216486 ) number of k points= 14 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000 k( 2) = ( 0.0577350 -0.0999999 0.0000000), wk = 0.1200000 k( 3) = ( 0.1154701 -0.1999999 0.0000000), wk = 0.1200000 k( 4) = ( 0.1732051 -0.2999998 0.0000000), wk = 0.1200000 k( 5) = ( 0.2309402 -0.3999998 0.0000000), wk = 0.1200000 k( 6) = ( -0.2886752 0.4999997 0.0000000), wk = 0.0600000 k( 7) = ( 0.1732051 -0.0999999 0.0000000), wk = 0.1200000 k( 8) = ( 0.2309402 -0.1999999 0.0000000), wk = 0.2400000 k( 9) = ( 0.2886752 -0.2999998 0.0000000), wk = 0.2400000 k( 10) = ( -0.2309402 0.5999997 0.0000000), wk = 0.2400000 k( 11) = ( 0.3464102 -0.1999999 0.0000000), wk = 0.1200000 k( 12) = ( -0.1732051 0.6999996 0.0000000), wk = 0.2400000 k( 13) = ( -0.1154701 0.5999997 0.0000000), wk = 0.1200000 k( 14) = ( -0.0577350 0.6999996 0.0000000), wk = 0.1200000 Dense grid: 2412275 G-vectors FFT dimensions: ( 125, 125, 360) Smooth grid: 852913 G-vectors FFT dimensions: ( 90, 90, 243) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 28.71 Mb ( 6697, 281) NL pseudopotentials 62.54 Mb ( 6697, 612) Each V/rho on FFT grid 5.48 Mb ( 359375) Each G-vector array 1.15 Mb ( 150767) G-vector shells 0.55 Mb ( 71552) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 114.86 Mb ( 6697, 1124) Each subspace H/S matrix 4.82 Mb ( 562, 562) Each matrix 2.62 Mb ( 612, 281) Arrays for rho mixing 43.87 Mb ( 359375, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000711 starting charge 467.97558, renormalised to 468.00000 negative rho (up, down): 7.106E-04 0.000E+00 Starting wfc are 378 randomized atomic wfcs total cpu time spent up to now is 64.1 secs per-process dynamical memory: 604.7 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.587E-04 0.000E+00 total cpu time spent up to now is 207.8 secs total energy = -3483.65253330 Ry Harris-Foulkes estimate = -3485.04485603 Ry estimated scf accuracy < 8.60773937 Ry iteration # 2 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 1.8 negative rho (up, down): 4.466E-04 0.000E+00 total cpu time spent up to now is 312.9 secs total energy = -3482.76492040 Ry Harris-Foulkes estimate = -3484.06483726 Ry estimated scf accuracy < 3.79846943 Ry iteration # 3 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 3.5 negative rho (up, down): 6.303E-04 0.000E+00 total cpu time spent up to now is 452.0 secs total energy = -3482.95739124 Ry Harris-Foulkes estimate = -3483.72646442 Ry estimated scf accuracy < 1.74017164 Ry iteration # 4 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 5.1 negative rho (up, down): 6.043E-04 0.000E+00 total cpu time spent up to now is 638.7 secs total energy = -3482.32957522 Ry Harris-Foulkes estimate = -3484.86283129 Ry estimated scf accuracy < 8.03544284 Ry iteration # 5 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 4.9 negative rho (up, down): 6.561E-04 0.000E+00 total cpu time spent up to now is 817.2 secs total energy = -3483.49654056 Ry Harris-Foulkes estimate = -3483.44664051 Ry estimated scf accuracy < 0.07862406 Ry iteration # 6 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 7.2 negative rho (up, down): 8.358E-04 0.000E+00 total cpu time spent up to now is 1101.1 secs total energy = -3483.26203828 Ry Harris-Foulkes estimate = -3483.62227306 Ry estimated scf accuracy < 1.26757486 Ry iteration # 7 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 4.5 negative rho (up, down): 9.324E-04 0.000E+00 total cpu time spent up to now is 1324.7 secs total energy = -3483.43894458 Ry Harris-Foulkes estimate = -3483.44769248 Ry estimated scf accuracy < 0.02280016 Ry iteration # 8 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 3.5 negative rho (up, down): 9.005E-04 0.000E+00 total cpu time spent up to now is 1465.0 secs total energy = -3483.44195812 Ry Harris-Foulkes estimate = -3483.44581800 Ry estimated scf accuracy < 0.00858614 Ry iteration # 9 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 3.6 negative rho (up, down): 9.153E-04 0.000E+00 total cpu time spent up to now is 1599.8 secs total energy = -3483.44433136 Ry Harris-Foulkes estimate = -3483.44486063 Ry estimated scf accuracy < 0.00355988 Ry iteration # 10 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.61E-07, avg # of iterations = 1.0 negative rho (up, down): 8.960E-04 0.000E+00 total cpu time spent up to now is 1702.1 secs total energy = -3483.44404760 Ry Harris-Foulkes estimate = -3483.44447054 Ry estimated scf accuracy < 0.00106518 Ry iteration # 11 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 3.6 negative rho (up, down): 8.755E-04 0.000E+00 total cpu time spent up to now is 1839.0 secs total energy = -3483.44442453 Ry Harris-Foulkes estimate = -3483.44446874 Ry estimated scf accuracy < 0.00056348 Ry iteration # 12 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 1.0 negative rho (up, down): 8.618E-04 0.000E+00 total cpu time spent up to now is 1941.2 secs total energy = -3483.44432906 Ry Harris-Foulkes estimate = -3483.44443204 Ry estimated scf accuracy < 0.00035847 Ry iteration # 13 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.66E-08, avg # of iterations = 3.0 negative rho (up, down): 8.485E-04 0.000E+00 total cpu time spent up to now is 2061.7 secs total energy = -3483.44438165 Ry Harris-Foulkes estimate = -3483.44438220 Ry estimated scf accuracy < 0.00000164 Ry iteration # 14 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 4.1 negative rho (up, down): 8.030E-04 0.000E+00 total cpu time spent up to now is 2274.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (106525 PWs) bands (ev): -59.0049 -59.0049 -58.9736 -58.9735 -58.9735 -58.9735 -58.9735 -58.9735 -58.9735 -58.9735 -58.9735 -58.9734 -58.9734 -58.9734 -58.9577 -58.9577 -58.9577 -58.9577 -33.2288 -33.2288 -33.2288 -33.2288 -33.2287 -33.2287 -33.2287 -33.2287 -33.2287 -33.2287 -33.2287 -33.2287 -33.2284 -33.2284 -33.2284 -33.2284 -33.1809 -33.1809 -33.1809 -33.1809 -33.1559 -33.1558 -33.0937 -33.0937 -33.0937 -33.0937 -33.0936 -33.0936 -33.0936 -33.0936 -33.0936 -33.0936 -33.0936 -33.0935 -33.0624 -33.0624 -33.0624 -33.0624 -32.9938 -32.9938 -32.9938 -32.9937 -32.9937 -32.9937 -32.9937 -32.9937 -32.9937 -32.9937 -32.9937 -32.9937 -32.9237 -32.9237 -32.9237 -32.9237 -12.4972 -12.2518 -11.2023 -11.1190 -11.1190 -11.1190 -11.1190 -11.1190 -11.1189 -10.9180 -10.9180 -10.9180 -10.9180 -10.9180 -10.9179 -10.8488 -10.5550 -10.5550 -10.5549 -10.5549 -10.5549 -10.5549 -10.3687 -10.3687 -10.3686 -10.3686 -10.3686 -10.3686 -10.1413 -10.1413 -10.1413 -10.1413 -10.0666 -10.0666 -10.0666 -10.0666 -4.2824 -3.7476 -3.7476 -3.6885 -3.6885 -3.6885 -3.6884 -3.6884 -3.6884 -3.6031 -3.6031 -3.5449 -3.3578 -3.3578 -3.3578 -3.3578 -3.3578 -3.3578 -2.9058 -2.9058 -2.9058 -2.9058 -2.7149 -2.7149 -2.7149 -2.7149 -2.7148 -2.7148 -2.4031 -2.4031 -2.3869 -2.3869 -2.3869 -2.3869 -2.3869 -2.3869 -2.1920 -2.1920 -2.1771 -2.1771 -2.1771 -2.1771 -2.1771 -2.1770 -1.8438 -1.8438 -1.8438 -1.8438 -1.8025 -1.8025 -1.8025 -1.8025 -1.8025 -1.8025 -1.1037 -1.1037 -1.1037 -1.1037 -1.0543 -1.0542 -1.0542 -1.0542 -1.0542 -1.0542 -0.9838 -0.9838 -0.9838 -0.9838 -0.9838 -0.9838 -0.7770 -0.7769 -0.7642 -0.7642 -0.5960 -0.2475 -0.2475 -0.2475 -0.2475 0.0040 0.0040 0.0041 0.0041 0.0041 0.0041 0.3391 0.3391 0.3391 0.3391 0.3391 0.3391 0.3497 0.3497 0.3938 0.3938 0.4670 0.4670 0.4670 0.4670 0.4670 0.4670 0.5700 0.5700 0.5700 0.5700 0.5700 0.5700 0.6922 0.7718 0.7718 0.7718 0.7718 0.7718 0.7718 0.9575 0.9575 0.9575 0.9575 0.9575 0.9575 1.6214 1.7768 1.7768 1.9065 1.9065 2.4983 3.6172 3.6172 3.6172 3.6172 4.0538 4.0538 4.0538 4.0538 4.0538 4.0539 4.0681 4.0681 4.0681 4.0681 4.0681 4.0681 4.1896 4.1897 4.1897 4.1897 4.1897 4.1897 4.4593 4.4593 4.4593 4.4594 4.4594 4.4594 4.5131 4.5131 4.6563 4.6563 4.6997 4.6997 4.8611 4.8611 4.9950 4.9950 5.1627 5.1627 5.1627 5.1627 5.1627 5.1627 5.2309 5.2309 5.4443 k = 0.0577-0.1000 0.0000 (106521 PWs) bands (ev): -59.0044 -59.0044 -58.9775 -58.9775 -58.9753 -58.9753 -58.9753 -58.9753 -58.9715 -58.9715 -58.9715 -58.9715 -58.9699 -58.9699 -58.9580 -58.9580 -58.9580 -58.9580 -33.2622 -33.2622 -33.2457 -33.2457 -33.2457 -33.2457 -33.2369 -33.2369 -33.2369 -33.2369 -33.2102 -33.2102 -33.2102 -33.2102 -33.1907 -33.1907 -33.1697 -33.1697 -33.1697 -33.1696 -33.1550 -33.1549 -33.1016 -33.1016 -33.0972 -33.0972 -33.0971 -33.0971 -33.0897 -33.0897 -33.0896 -33.0896 -33.0866 -33.0865 -33.0628 -33.0628 -33.0628 -33.0628 -33.0016 -33.0015 -33.0002 -33.0002 -33.0002 -33.0002 -32.9916 -32.9916 -32.9916 -32.9916 -32.9849 -32.9849 -32.9282 -32.9282 -32.9247 -32.9247 -12.4801 -12.2347 -11.3258 -11.2127 -11.2127 -11.1942 -11.1118 -11.0107 -11.0107 -11.0053 -11.0053 -10.9230 -10.8424 -10.8179 -10.8179 -10.7382 -10.6510 -10.5979 -10.5979 -10.5043 -10.5043 -10.4645 -10.4343 -10.3972 -10.3972 -10.3349 -10.3349 -10.3105 -10.1745 -10.1745 -10.1347 -10.1347 -10.0773 -10.0773 -10.0707 -10.0706 -4.2630 -3.8203 -3.7423 -3.7423 -3.7227 -3.7227 -3.6275 -3.6275 -3.5961 -3.5805 -3.5805 -3.5336 -3.5256 -3.4386 -3.4386 -3.2632 -3.2632 -3.1857 -3.0356 -3.0356 -2.9717 -2.9717 -2.8906 -2.7989 -2.7989 -2.6126 -2.6126 -2.5876 -2.5225 -2.4964 -2.4964 -2.2891 -2.2891 -2.2660 -2.2503 -2.2503 -2.2193 -2.2193 -2.1937 -2.1937 -2.1933 -2.1215 -2.1215 -2.0662 -1.8501 -1.8387 -1.8387 -1.8268 -1.8268 -1.7853 -1.7853 -1.7500 -1.7453 -1.7453 -1.1999 -1.1999 -1.1702 -1.1412 -1.1412 -1.0985 -1.0897 -1.0897 -1.0273 -1.0273 -1.0262 -1.0262 -0.9738 -0.9738 -0.9167 -0.8479 -0.8173 -0.8034 -0.7593 -0.7456 -0.6478 -0.3171 -0.3171 -0.1378 -0.1378 -0.0845 -0.0034 -0.0034 0.1086 0.1086 0.1197 0.2246 0.2262 0.2896 0.2896 0.3144 0.3206 0.3378 0.3378 0.3655 0.3925 0.3925 0.3974 0.4246 0.4567 0.4567 0.4570 0.4570 0.4782 0.5368 0.5368 0.5964 0.7203 0.7866 0.7973 0.8255 0.8370 0.8370 0.8681 0.8681 0.9804 0.9804 0.9877 0.9932 0.9996 0.9996 1.6199 1.7397 1.7397 1.8692 1.8692 2.4674 3.6545 3.6545 3.6711 3.6711 3.9147 3.9147 3.9668 3.9764 3.9764 4.0603 4.0748 4.1494 4.1494 4.1573 4.1573 4.1696 4.1897 4.1897 4.1975 4.2211 4.2211 4.2341 4.3904 4.4400 4.4400 4.5043 4.5043 4.5334 4.5334 4.5386 4.6398 4.6720 4.6764 4.7326 4.8250 4.8476 4.9385 4.9775 4.9904 5.0411 5.0411 5.2098 5.2098 5.2365 5.2365 5.3752 5.3752 k = 0.1155-0.2000 0.0000 (106540 PWs) bands (ev): -59.0031 -59.0031 -58.9818 -58.9818 -58.9767 -58.9767 -58.9767 -58.9767 -58.9693 -58.9693 -58.9693 -58.9693 -58.9670 -58.9670 -58.9586 -58.9586 -58.9586 -58.9586 -33.2898 -33.2898 -33.2599 -33.2599 -33.2599 -33.2599 -33.2515 -33.2515 -33.2515 -33.2515 -33.1917 -33.1917 -33.1917 -33.1917 -33.1523 -33.1522 -33.1497 -33.1497 -33.1469 -33.1469 -33.1469 -33.1469 -33.1101 -33.1101 -33.1001 -33.1001 -33.1000 -33.1000 -33.0854 -33.0854 -33.0854 -33.0854 -33.0807 -33.0807 -33.0642 -33.0642 -33.0642 -33.0642 -33.0113 -33.0113 -33.0112 -33.0112 -33.0080 -33.0080 -32.9930 -32.9930 -32.9930 -32.9930 -32.9754 -32.9754 -32.9417 -32.9417 -32.9278 -32.9277 -12.4290 -12.1840 -11.5338 -11.3097 -11.2888 -11.2888 -11.1701 -11.0765 -11.0765 -10.8917 -10.8917 -10.8235 -10.7491 -10.7481 -10.7091 -10.7091 -10.6322 -10.6322 -10.5832 -10.5035 -10.4472 -10.4472 -10.4198 -10.4198 -10.3848 -10.2969 -10.2969 -10.2637 -10.2315 -10.2315 -10.1585 -10.1585 -10.1042 -10.1042 -10.0848 -10.0848 -4.2062 -3.9586 -3.7796 -3.7796 -3.6910 -3.6516 -3.6516 -3.5727 -3.5686 -3.5686 -3.5149 -3.5149 -3.4970 -3.4970 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0.5581 0.6999 0.6999 0.7695 0.7943 0.9296 0.9803 0.9803 0.9944 1.0218 1.0486 1.0486 1.1340 1.1340 1.1565 1.1575 1.2029 1.2029 1.2306 1.5276 1.5276 1.5908 1.6514 1.6514 2.2111 3.6611 3.6611 3.8708 3.8708 3.9117 3.9260 3.9260 3.9713 3.9713 4.0913 4.0913 4.1196 4.1798 4.2049 4.2076 4.2076 4.2783 4.2783 4.3079 4.3950 4.4721 4.4726 4.4726 4.4774 4.4774 4.5165 4.5358 4.5576 4.5799 4.5799 4.6418 4.6537 4.6691 4.6691 4.6717 4.6717 4.6812 4.7022 4.8303 4.9324 4.9835 5.0684 5.0684 5.0991 5.1320 5.1320 5.1574 k = 0.2309-0.4000 0.0000 (106592 PWs) bands (ev): -58.9980 -58.9980 -58.9905 -58.9905 -58.9785 -58.9785 -58.9785 -58.9785 -58.9650 -58.9650 -58.9650 -58.9650 -58.9634 -58.9634 -58.9612 -58.9612 -58.9612 -58.9612 -33.3230 -33.3230 -33.2761 -33.2761 -33.2760 -33.2760 -33.2730 -33.2730 -33.2730 -33.2730 -33.1640 -33.1640 -33.1640 -33.1640 -33.1422 -33.1421 -33.1273 -33.1272 -33.1036 -33.1036 -33.1036 -33.1036 -33.0946 -33.0946 -33.0946 -33.0945 -33.0768 -33.0768 -33.0767 -33.0767 -33.0737 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4.4651 4.4799 4.4799 4.4874 4.4874 4.6094 4.6179 4.6179 4.6237 4.6238 4.6238 4.6238 4.7776 4.7776 4.7850 4.7910 4.7910 4.7910 4.7910 4.9899 4.9899 5.0121 5.0121 5.0121 k = 0.1732-0.1000 0.0000 (106540 PWs) bands (ev): -59.0035 -59.0035 -58.9794 -58.9794 -58.9794 -58.9794 -58.9728 -58.9728 -58.9728 -58.9728 -58.9683 -58.9683 -58.9682 -58.9682 -58.9585 -58.9585 -58.9583 -58.9583 -33.2761 -33.2761 -33.2761 -33.2761 -33.2502 -33.2502 -33.2449 -33.2449 -33.2280 -33.2280 -33.2279 -33.2279 -33.1709 -33.1709 -33.1709 -33.1709 -33.1552 -33.1552 -33.1532 -33.1531 -33.1518 -33.1518 -33.1054 -33.1054 -33.1054 -33.1053 -33.0923 -33.0923 -33.0923 -33.0922 -33.0832 -33.0832 -33.0832 -33.0831 -33.0639 -33.0639 -33.0636 -33.0635 -33.0075 -33.0075 -33.0075 -33.0075 -33.0027 -33.0027 -33.0027 -33.0027 -32.9822 -32.9822 -32.9822 -32.9822 -32.9372 -32.9372 -32.9268 -32.9268 -12.4460 -12.2009 -11.4206 -11.4205 -11.2015 -11.2015 -11.1781 -11.0848 -11.0848 -10.8858 -10.8858 -10.8298 -10.8250 -10.8250 -10.6949 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4.5927 4.6671 4.6787 4.6860 4.7874 4.7885 4.7902 4.7995 4.8271 4.8346 4.8486 4.8777 4.9924 5.1126 5.1838 k =-0.1155 0.6000 0.0000 (106674 PWs) bands (ev): -58.9933 -58.9933 -58.9933 -58.9933 -58.9864 -58.9864 -58.9715 -58.9715 -58.9654 -58.9654 -58.9654 -58.9654 -58.9625 -58.9625 -58.9618 -58.9618 -58.9617 -58.9617 -33.3219 -33.3219 -33.3026 -33.3026 -33.3025 -33.3025 -33.2494 -33.2494 -33.2494 -33.2494 -33.2118 -33.2117 -33.1330 -33.1330 -33.1329 -33.1329 -33.1193 -33.1193 -33.0966 -33.0966 -33.0897 -33.0896 -33.0775 -33.0775 -33.0775 -33.0775 -33.0719 -33.0718 -33.0703 -33.0703 -33.0703 -33.0703 -33.0696 -33.0696 -33.0696 -33.0696 -33.0576 -33.0576 -33.0576 -33.0576 -33.0360 -33.0359 -33.0359 -33.0359 -33.0354 -33.0354 -33.0279 -33.0279 -32.9737 -32.9737 -32.9519 -32.9519 -32.9518 -32.9518 -12.0414 -12.0414 -11.8019 -11.8019 -11.7468 -11.5146 -11.0209 -10.9869 -10.9868 -10.8471 -10.8247 -10.6816 -10.6816 -10.6736 -10.6735 -10.5754 -10.5103 -10.5103 -10.4993 -10.4607 -10.4243 -10.4243 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1.2321 1.2461 1.2642 1.2642 1.2888 1.3869 1.3869 1.4124 1.4346 1.4346 1.5178 1.5178 1.6575 1.6575 3.6089 3.7193 3.8339 3.8339 4.0294 4.0294 4.0950 4.0950 4.1244 4.1330 4.1815 4.1995 4.2034 4.2034 4.2950 4.2950 4.3008 4.3056 4.3056 4.3686 4.3686 4.3697 4.4276 4.4276 4.4312 4.4476 4.5455 4.5503 4.5503 4.5638 4.5638 4.6208 4.6211 4.6211 4.6305 4.6979 4.6979 4.7450 4.7450 4.7993 4.7993 4.8151 4.8407 4.8865 4.8865 5.1442 5.2901 k =-0.0577 0.7000 0.0000 (106652 PWs) bands (ev): -58.9937 -58.9937 -58.9901 -58.9901 -58.9901 -58.9901 -58.9683 -58.9683 -58.9682 -58.9682 -58.9654 -58.9654 -58.9621 -58.9621 -58.9621 -58.9621 -58.9613 -58.9613 -33.3142 -33.3142 -33.3142 -33.3142 -33.3060 -33.3060 -33.2450 -33.2450 -33.2321 -33.2321 -33.2321 -33.2321 -33.1337 -33.1336 -33.1266 -33.1266 -33.1265 -33.1265 -33.0833 -33.0832 -33.0832 -33.0832 -33.0776 -33.0776 -33.0736 -33.0736 -33.0710 -33.0710 -33.0710 -33.0710 -33.0695 -33.0694 -33.0648 -33.0648 -33.0647 -33.0647 -33.0590 -33.0590 -33.0532 -33.0532 -33.0531 -33.0531 -33.0410 -33.0410 -33.0410 -33.0410 -33.0316 -33.0316 -32.9619 -32.9619 -32.9618 -32.9618 -32.9517 -32.9517 -12.0567 -11.9056 -11.9056 -11.8169 -11.6691 -11.6691 -10.9940 -10.9225 -10.9225 -10.8417 -10.8417 -10.6871 -10.6779 -10.6606 -10.6606 -10.6325 -10.6324 -10.5137 -10.4398 -10.4397 -10.4120 -10.4120 -10.3936 -10.3303 -10.3229 -10.3228 -10.2843 -10.2629 -10.2629 -10.2335 -10.2335 -10.2092 -10.2052 -10.1812 -10.1812 -10.1604 -4.0291 -4.0290 -3.9228 -3.8321 -3.7744 -3.7744 -3.7085 -3.7085 -3.6752 -3.5357 -3.5300 -3.5300 -3.3077 -3.2938 -3.2704 -3.2704 -3.2591 -3.2591 -3.2494 -3.1444 -3.1444 -3.1132 -3.0130 -3.0130 -2.9939 -2.9039 -2.7554 -2.7554 -2.6707 -2.6707 -2.4610 -2.4610 -2.4533 -2.1146 -2.1146 -2.0724 -2.0247 -2.0247 -2.0177 -1.8894 -1.8821 -1.8820 -1.7978 -1.7978 -1.7693 -1.7693 -1.6195 -1.6195 -1.5952 -1.5828 -1.5761 -1.5244 -1.5244 -1.4508 -1.4177 -1.4177 -1.3699 -1.3088 -1.3088 -1.2666 -1.1920 -1.1920 -1.1886 -1.0116 -1.0116 -0.9204 -0.7899 -0.7883 -0.7332 -0.7332 -0.6544 -0.6544 -0.6184 -0.6184 -0.5769 -0.5769 -0.4808 -0.3906 -0.3403 -0.3291 -0.3236 -0.2290 -0.2290 -0.2264 -0.2264 -0.2047 -0.2047 -0.1638 -0.0683 0.0798 0.0798 0.1183 0.1183 0.1366 0.1951 0.3173 0.3173 0.3580 0.3580 0.4580 0.5542 0.5542 0.7472 0.7702 0.7702 1.0849 1.0849 1.1205 1.1296 1.1296 1.1584 1.1584 1.2027 1.2563 1.3423 1.3423 1.3521 1.3521 1.4144 1.4475 1.4499 1.4499 1.4817 1.4817 1.5516 1.6880 3.7117 3.7117 3.8162 3.8622 3.8622 4.0278 4.1069 4.1511 4.1511 4.1838 4.2089 4.2089 4.2160 4.2160 4.2503 4.2503 4.2861 4.3093 4.3310 4.3310 4.3443 4.3725 4.3725 4.4408 4.4829 4.4830 4.4928 4.4928 4.5423 4.5538 4.5538 4.5614 4.6203 4.6503 4.6503 4.7117 4.7117 4.7197 4.7427 4.7626 4.7823 4.7823 4.8487 4.8487 4.9179 5.2281 5.2807 the Fermi energy is 2.9669 ev ! total energy = -3483.44438396 Ry Harris-Foulkes estimate = -3483.44438380 Ry estimated scf accuracy < 0.00000056 Ry The total energy is the sum of the following terms: one-electron contribution = -28055.38658146 Ry hartree contribution = 14090.47321797 Ry xc contribution = -767.30897738 Ry ewald contribution = 11248.77805938 Ry smearing contrib. (-TS) = -0.00010247 Ry convergence has been achieved in 14 iterations negative rho (up, down): 8.030E-04 0.000E+00 Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00353942 atom 2 type 2 force = 0.00000010 0.00000000 0.00330008 atom 3 type 2 force = 0.00000154 0.00000000 -0.01311421 atom 4 type 1 force = -0.00000280 -0.00000046 -0.00354093 atom 5 type 2 force = -0.00000064 0.00000110 0.00329818 atom 6 type 2 force = 0.00000048 -0.00000083 -0.01311458 atom 7 type 1 force = 0.00000180 0.00000220 -0.00354093 atom 8 type 2 force = -0.00000005 -0.00000009 0.00330008 atom 9 type 2 force = -0.00000077 -0.00000133 -0.01311421 atom 10 type 1 force = -0.00000280 0.00000046 -0.00354093 atom 11 type 2 force = -0.00000064 -0.00000110 0.00329818 atom 12 type 2 force = 0.00000048 0.00000083 -0.01311458 atom 13 type 1 force = 0.00000000 0.00000000 -0.00354582 atom 14 type 2 force = 0.00000127 -0.00000000 0.00329818 atom 15 type 2 force = -0.00000095 0.00000000 -0.01311458 atom 16 type 1 force = 0.00000100 0.00000266 -0.00354093 atom 17 type 2 force = 0.00000093 -0.00000161 0.00330183 atom 18 type 2 force = 0.00000050 -0.00000086 -0.01311477 atom 19 type 1 force = 0.00000180 -0.00000220 -0.00354093 atom 20 type 2 force = -0.00000005 0.00000009 0.00330008 atom 21 type 2 force = -0.00000077 0.00000133 -0.01311421 atom 22 type 1 force = 0.00000100 -0.00000266 -0.00354093 atom 23 type 2 force = 0.00000093 0.00000161 0.00330183 atom 24 type 2 force = 0.00000050 0.00000086 -0.01311477 atom 25 type 1 force = 0.00000000 0.00000000 -0.00353576 atom 26 type 2 force = -0.00000186 0.00000000 0.00330183 atom 27 type 2 force = -0.00000099 0.00000000 -0.01311477 atom 28 type 2 force = 0.00000000 0.00000000 0.01311186 atom 29 type 2 force = 0.00000000 0.00000000 -0.00330199 atom 30 type 1 force = -0.00000880 0.00000000 0.00353938 atom 31 type 2 force = 0.00000044 0.00000127 0.01311325 atom 32 type 2 force = -0.00000090 0.00000048 -0.00330086 atom 33 type 1 force = -0.00000515 0.00000892 0.00354526 atom 34 type 2 force = -0.00000132 0.00000025 0.01311325 atom 35 type 2 force = 0.00000003 0.00000102 -0.00330086 atom 36 type 1 force = 0.00000440 0.00000762 0.00353938 atom 37 type 2 force = 0.00000044 -0.00000127 0.01311325 atom 38 type 2 force = -0.00000090 -0.00000048 -0.00330086 atom 39 type 1 force = -0.00000515 -0.00000892 0.00354526 atom 40 type 2 force = 0.00000000 0.00000000 0.01311165 atom 41 type 2 force = 0.00000000 0.00000000 -0.00329846 atom 42 type 1 force = 0.00001030 0.00000000 0.00354526 atom 43 type 2 force = 0.00000088 -0.00000101 0.01311325 atom 44 type 2 force = 0.00000087 0.00000054 -0.00330086 atom 45 type 1 force = 0.00000017 -0.00000030 0.00354455 atom 46 type 2 force = -0.00000132 -0.00000025 0.01311325 atom 47 type 2 force = 0.00000003 -0.00000102 -0.00330086 atom 48 type 1 force = 0.00000440 -0.00000762 0.00353938 atom 49 type 2 force = 0.00000088 0.00000101 0.01311325 atom 50 type 2 force = 0.00000087 -0.00000054 -0.00330086 atom 51 type 1 force = 0.00000017 0.00000030 0.00354455 atom 52 type 2 force = 0.00000000 0.00000000 0.01311517 atom 53 type 2 force = 0.00000000 0.00000000 -0.00330313 atom 54 type 1 force = -0.00000035 -0.00000000 0.00354455 Total force = 0.059308 Total SCF correction = 0.001224 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -3483.4443839614 Ry new trust radius = 0.0131151735 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (angstrom) Mo 0.000000000 0.000000000 -0.001872979 S 1.823428484 0.000000000 1.562229830 S 1.823429245 0.000000000 -1.567423246 Mo 2.735141161 1.579135097 -0.001873777 S 4.558570738 1.579135925 1.562228825 S 4.558571326 1.579134905 -1.567423438 Mo 5.470286243 3.158271846 -0.001873777 S 7.293713691 3.158270637 1.562229830 S 7.293713311 3.158269978 -1.567423246 Mo 2.735141161 -1.579135097 -0.001873777 S 4.558570738 -1.579135925 1.562228825 S 4.558571326 -1.579134905 -1.567423438 Mo 5.470285289 0.000000000 -0.001876367 S 7.293714392 0.000000000 1.562228825 S 7.293713215 0.000000000 -1.567423438 Mo 8.205428463 1.579136749 -0.001873777 S 10.028856856 1.579134488 1.562230757 S 10.028856625 1.579134888 -1.567423539 Mo 5.470286243 -3.158271846 -0.001873777 S 7.293713691 -3.158270637 1.562229830 S 7.293713311 -3.158269978 -1.567423246 Mo 8.205428463 -1.579136749 -0.001873777 S 10.028856856 -1.579134488 1.562230757 S 10.028856625 -1.579134888 -1.567423539 Mo 10.940570578 0.000000000 -0.001871045 S 12.763998022 0.000000000 1.562230757 S 12.763998484 0.000000000 -1.567423539 S 0.000000000 0.000000000 7.457421997 S 0.000000000 0.000000000 4.327769159 Mo 1.823423772 0.000000000 5.891872957 S 2.735142877 1.579136014 7.457422735 S 2.735142166 1.579135598 4.327769755 Mo 4.558568349 1.579140062 5.891876069 S 5.470284591 3.158270819 7.457422735 S 5.470285307 3.158271226 4.327769755 Mo 7.293716048 3.158274718 5.891872957 S 2.735142877 -1.579136014 7.457422735 S 2.735142166 -1.579135598 4.327769755 Mo 4.558568349 -1.579140062 5.891876069 S 5.470285289 0.000000000 7.457421890 S 5.470285289 0.000000000 4.327771028 Mo 7.293719169 0.000000000 5.891876069 S 8.205428399 1.579134805 7.457422735 S 8.205428394 1.579135628 4.327769755 Mo 10.028856456 1.579135182 5.891875695 S 5.470284591 -3.158270819 7.457422735 S 5.470285307 -3.158271226 4.327769755 Mo 7.293716048 -3.158274718 5.891872957 S 8.205428399 -1.579134805 7.457422735 S 8.205428394 -1.579135628 4.327769755 Mo 10.028856456 -1.579135182 5.891875695 S 10.940570578 0.000000000 7.457423753 S 10.940570578 0.000000000 4.327768556 Mo 12.763998823 0.000000000 5.891875695 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine checkallsym (2): not orthogonal operation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...