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