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
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