Thanks a lot for your suggestion, Prof. Blaha. I was trying to calculate the surface stress as a function of Al fim thickness. I checked the :RKMAX from scf file and its value was quite normal close to 8.0 in file case.in1.
I reduced the RMT to be 1.8. Now scf run is moving towards covegence, even thought it oscillates quite a few cycles and ETEST is decreasing very slowly. Thanks again. I will report my final calculation. Wenmei 2013/11/3 Peter Blaha <pbl...@theochem.tuwien.ac.at> > A surface simulation with 61 monolayers is something VERY unusual. Why do > you want to > do this ? > > Anyway, first you should use setrmt to select proper sphere radii. (not > just the default 2.0) > > Second, check :RKMAX in your scf file. Is it what you intended (close to > 7), or has it been > reduced drastically ?? If you are using the serial version, the basis set > is restricted by NMATMAX > set during installation. You probably need mpi ? > > Am 02.11.2013 18:26, schrieb phlhj phlhj: > >> Dear all, >> >> I am doing a scf calculation of Al(111) slab of 61 Al monolayers. >> Everytime when I use the default in1, inm files, the job stops at the >> second iteration at lapw2 due to >> QTL-B problem for s orbital of the top and bottom surface Al atoms. I >> guess the charge density flucates too much. I tried to change the >> linerization energy of the two >> surface Al atom to be lower than the inside Al atoms. >> >> So I changed the mixing parameter to be 0.01 or less. Even though I use >> very small mixing parameter, but the job still stops at lapw1 due to the >> SELECT error in the third >> iteration. I still can observe that the charge flucations too large. >> >> I also tried to add Al 4s orbital and 3d orbital into the exceptions in >> file case.in1, but all do not work as I expected. Surpringly when I use >> thinner Al slab, say, 12 >> monolayer, the scf calculation moves smoothly with all default input >> files. >> >> Could anyone help with this? thanks a lot in advance. >> >> wenmei >> Institute of Physics, Chinese Academy of Sciences >> Beijing, China >> >> The following is my struct file. >> ========================= >> xyz2struct >> H LATTICE,NONEQUIV.ATOMS: 31 164 P-3m1 >> MODE OF CALC=RELA >> 5.398400 5.398400302.261250 90.000000 90.000000120.000000 >> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.06251964 >> MULT= 2 ISPLIT= 4 >> -1: X=0.00000000 Y=0.00000000 Z=0.93748036 >> Al1 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.15001571 >> MULT= 2 ISPLIT= 4 >> -2: X=0.00000000 Y=0.00000000 Z=0.84998429 >> Al2 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.23751178 >> MULT= 2 ISPLIT= 4 >> -3: X=0.00000000 Y=0.00000000 Z=0.76248822 >> Al3 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -4: X=0.00000000 Y=0.00000000 Z=0.32500785 >> MULT= 2 ISPLIT= 4 >> -4: X=0.00000000 Y=0.00000000 Z=0.67499215 >> Al4 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -5: X=0.00000000 Y=0.00000000 Z=0.41250392 >> MULT= 2 ISPLIT= 4 >> -5: X=0.00000000 Y=0.00000000 Z=0.58749608 >> Al5 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -6: X=0.00000000 Y=0.00000000 Z=0.50000000 >> MULT= 1 ISPLIT= 4 >> Al6 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -7: X=0.00000000 Y=0.00000000 Z=0.54374804 >> MULT= 2 ISPLIT= 4 >> -7: X=0.00000000 Y=0.00000000 Z=0.45625196 >> Al7 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -8: X=0.00000000 Y=0.00000000 Z=0.63124410 >> MULT= 2 ISPLIT= 4 >> -8: X=0.00000000 Y=0.00000000 Z=0.36875590 >> Al8 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -9: X=0.00000000 Y=0.00000000 Z=0.71874019 >> MULT= 2 ISPLIT= 4 >> -9: X=0.00000000 Y=0.00000000 Z=0.28125981 >> Al9 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -10: X=0.00000000 Y=0.00000000 Z=0.80623625 >> MULT= 2 ISPLIT= 4 >> -10: X=0.00000000 Y=0.00000000 Z=0.19376375 >> Al10 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -11: X=0.00000000 Y=0.00000000 Z=0.89373232 >> MULT= 2 ISPLIT= 4 >> -11: X=0.00000000 Y=0.00000000 Z=0.10626768 >> Al11 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -12: X=0.66666667 Y=0.33333333 Z=0.09168499 >> MULT= 2 ISPLIT= 4 >> -12: X=0.33333333 Y=0.66666667 Z=0.90831501 >> Al12 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -13: X=0.66666667 Y=0.33333333 Z=0.17918106 >> MULT= 2 ISPLIT= 4 >> -13: X=0.33333333 Y=0.66666667 Z=0.82081894 >> Al13 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -14: X=0.66666667 Y=0.33333333 Z=0.26667715 >> MULT= 2 ISPLIT= 4 >> -14: X=0.33333333 Y=0.66666667 Z=0.73332285 >> Al14 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -15: X=0.66666667 Y=0.33333333 Z=0.35417321 >> MULT= 2 ISPLIT= 4 >> -15: X=0.33333333 Y=0.66666667 Z=0.64582679 >> Al15 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -16: X=0.66666667 Y=0.33333333 Z=0.44166928 >> MULT= 2 ISPLIT= 4 >> -16: X=0.33333333 Y=0.66666667 Z=0.55833072 >> Al16 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -17: X=0.66666667 Y=0.33333333 Z=0.52916535 >> MULT= 2 ISPLIT= 4 >> -17: X=0.33333333 Y=0.66666667 Z=0.47083465 >> Al17 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -18: X=0.66666667 Y=0.33333333 Z=0.61666143 >> MULT= 2 ISPLIT= 4 >> -18: X=0.33333333 Y=0.66666667 Z=0.38333857 >> Al18 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -19: X=0.66666667 Y=0.33333333 Z=0.70415750 >> MULT= 2 ISPLIT= 4 >> -19: X=0.33333333 Y=0.66666667 Z=0.29584250 >> Al19 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -20: X=0.66666667 Y=0.33333333 Z=0.79165357 >> MULT= 2 ISPLIT= 4 >> -20: X=0.33333333 Y=0.66666667 Z=0.20834643 >> Al20 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -21: X=0.66666667 Y=0.33333333 Z=0.87914965 >> MULT= 2 ISPLIT= 4 >> -21: X=0.33333333 Y=0.66666667 Z=0.12085035 >> Al21 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -22: X=0.33333333 Y=0.66666667 Z=0.07710231 >> MULT= 2 ISPLIT= 4 >> -22: X=0.66666667 Y=0.33333333 Z=0.92289769 >> Al22 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -23: X=0.33333333 Y=0.66666667 Z=0.16459839 >> MULT= 2 ISPLIT= 4 >> -23: X=0.66666667 Y=0.33333333 Z=0.83540161 >> Al23 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -24: X=0.33333333 Y=0.66666667 Z=0.25209446 >> MULT= 2 ISPLIT= 4 >> -24: X=0.66666667 Y=0.33333333 Z=0.74790554 >> Al24 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -25: X=0.33333333 Y=0.66666667 Z=0.33959053 >> MULT= 2 ISPLIT= 4 >> -25: X=0.66666667 Y=0.33333333 Z=0.66040947 >> Al25 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -26: X=0.33333333 Y=0.66666667 Z=0.42708660 >> MULT= 2 ISPLIT= 4 >> -26: X=0.66666667 Y=0.33333333 Z=0.57291340 >> Al26 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -27: X=0.33333333 Y=0.66666667 Z=0.51458268 >> MULT= 2 ISPLIT= 4 >> -27: X=0.66666667 Y=0.33333333 Z=0.48541732 >> Al27 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -28: X=0.33333333 Y=0.66666667 Z=0.60207875 >> MULT= 2 ISPLIT= 4 >> -28: X=0.66666667 Y=0.33333333 Z=0.39792125 >> Al28 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -29: X=0.33333333 Y=0.66666667 Z=0.68957483 >> MULT= 2 ISPLIT= 4 >> -29: X=0.66666667 Y=0.33333333 Z=0.31042517 >> Al29 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -30: X=0.33333333 Y=0.66666667 Z=0.77707089 >> MULT= 2 ISPLIT= 4 >> -30: X=0.66666667 Y=0.33333333 Z=0.22292911 >> Al30 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> ATOM -31: X=0.33333333 Y=0.66666667 Z=0.86456696 >> MULT= 2 ISPLIT= 4 >> -31: X=0.66666667 Y=0.33333333 Z=0.13543304 >> Al31 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0 >> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 12 NUMBER OF SYMMETRY OPERATIONS >> 1 0 0 0.00000000 >> 0 1 0 0.00000000 >> 0 0 1 0.00000000 >> 1 >> 0-1 0 0.00000000 >> 1-1 0 0.00000000 >> 0 0 1 0.00000000 >> 2 >> -1 1 0 0.00000000 >> -1 0 0 0.00000000 >> 0 0 1 0.00000000 >> 3 >> 0 1 0 0.00000000 >> 1 0 0 0.00000000 >> 0 0-1 0.00000000 >> 4 >> 1-1 0 0.00000000 >> 0-1 0 0.00000000 >> 0 0-1 0.00000000 >> 5 >> -1 0 0 0.00000000 >> -1 1 0 0.00000000 >> 0 0-1 0.00000000 >> 6 >> -1 0 0 0.00000000 >> 0-1 0 0.00000000 >> 0 0-1 0.00000000 >> 7 >> 0 1 0 0.00000000 >> -1 1 0 0.00000000 >> 0 0-1 0.00000000 >> 8 >> 1-1 0 0.00000000 >> 1 0 0 0.00000000 >> 0 0-1 0.00000000 >> 9 >> 0-1 0 0.00000000 >> -1 0 0 0.00000000 >> 0 0 1 0.00000000 >> 10 >> -1 1 0 0.00000000 >> 0 1 0 0.00000000 >> 0 0 1 0.00000000 >> 11 >> 1 0 0 0.00000000 >> 1-1 0 0.00000000 >> 0 0 1 0.00000000 >> 12 >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html >
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