<div dir="ltr">Thanks a lot for your suggestion, Prof. Blaha.<div><br></div><div>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.</div>
<div><br></div><div>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.</div><div><br></div><div>Thanks again.</div><div>
I will report my final calculation.</div><div><br></div><div>Wenmei</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/11/3 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">A surface simulation with 61 monolayers is something VERY unusual. Why do you want to<br>
do this ?<br>
<br>
Anyway, first you should use setrmt to select proper sphere radii. (not just the default 2.0)<br>
<br>
Second, check :RKMAX in your scf file. Is it what you intended (close to 7), or has it been<br>
reduced drastically ?? If you are using the serial version, the basis set is restricted by NMATMAX<br>
set during installation. You probably need mpi ?<br>
<br>
Am 02.11.2013 18:26, schrieb phlhj phlhj:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear all,<br>
<br>
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<br>
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<br>
surface Al atom to be lower than the inside Al atoms.<br>
<br>
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<br>
iteration. I still can observe that the charge flucations too large.<br>
<br>
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<br>
monolayer, the scf calculation moves smoothly with all default input files.<br>
<br>
Could anyone help with this? thanks a lot in advance.<br>
<br>
wenmei<br>
Institute of Physics, Chinese Academy of Sciences<br>
Beijing, China<br>
<br>
The following is my struct file.<br>
=========================<br>
xyz2struct<br>
H LATTICE,NONEQUIV.ATOMS: 31 164 P-3m1<br>
MODE OF CALC=RELA<br>
5.398400 5.398400302.261250 90.000000 90.000000120.000000<br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.06251964<br>
MULT= 2 ISPLIT= 4<br>
-1: X=0.00000000 Y=0.00000000 Z=0.93748036<br>
Al1 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.15001571<br>
MULT= 2 ISPLIT= 4<br>
-2: X=0.00000000 Y=0.00000000 Z=0.84998429<br>
Al2 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.23751178<br>
MULT= 2 ISPLIT= 4<br>
-3: X=0.00000000 Y=0.00000000 Z=0.76248822<br>
Al3 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -4: X=0.00000000 Y=0.00000000 Z=0.32500785<br>
MULT= 2 ISPLIT= 4<br>
-4: X=0.00000000 Y=0.00000000 Z=0.67499215<br>
Al4 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.41250392<br>
MULT= 2 ISPLIT= 4<br>
-5: X=0.00000000 Y=0.00000000 Z=0.58749608<br>
Al5 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -6: X=0.00000000 Y=0.00000000 Z=0.50000000<br>
MULT= 1 ISPLIT= 4<br>
Al6 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.54374804<br>
MULT= 2 ISPLIT= 4<br>
-7: X=0.00000000 Y=0.00000000 Z=0.45625196<br>
Al7 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -8: X=0.00000000 Y=0.00000000 Z=0.63124410<br>
MULT= 2 ISPLIT= 4<br>
-8: X=0.00000000 Y=0.00000000 Z=0.36875590<br>
Al8 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -9: X=0.00000000 Y=0.00000000 Z=0.71874019<br>
MULT= 2 ISPLIT= 4<br>
-9: X=0.00000000 Y=0.00000000 Z=0.28125981<br>
Al9 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -10: X=0.00000000 Y=0.00000000 Z=0.80623625<br>
MULT= 2 ISPLIT= 4<br>
-10: X=0.00000000 Y=0.00000000 Z=0.19376375<br>
Al10 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -11: X=0.00000000 Y=0.00000000 Z=0.89373232<br>
MULT= 2 ISPLIT= 4<br>
-11: X=0.00000000 Y=0.00000000 Z=0.10626768<br>
Al11 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -12: X=0.66666667 Y=0.33333333 Z=0.09168499<br>
MULT= 2 ISPLIT= 4<br>
-12: X=0.33333333 Y=0.66666667 Z=0.90831501<br>
Al12 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -13: X=0.66666667 Y=0.33333333 Z=0.17918106<br>
MULT= 2 ISPLIT= 4<br>
-13: X=0.33333333 Y=0.66666667 Z=0.82081894<br>
Al13 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -14: X=0.66666667 Y=0.33333333 Z=0.26667715<br>
MULT= 2 ISPLIT= 4<br>
-14: X=0.33333333 Y=0.66666667 Z=0.73332285<br>
Al14 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -15: X=0.66666667 Y=0.33333333 Z=0.35417321<br>
MULT= 2 ISPLIT= 4<br>
-15: X=0.33333333 Y=0.66666667 Z=0.64582679<br>
Al15 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -16: X=0.66666667 Y=0.33333333 Z=0.44166928<br>
MULT= 2 ISPLIT= 4<br>
-16: X=0.33333333 Y=0.66666667 Z=0.55833072<br>
Al16 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -17: X=0.66666667 Y=0.33333333 Z=0.52916535<br>
MULT= 2 ISPLIT= 4<br>
-17: X=0.33333333 Y=0.66666667 Z=0.47083465<br>
Al17 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -18: X=0.66666667 Y=0.33333333 Z=0.61666143<br>
MULT= 2 ISPLIT= 4<br>
-18: X=0.33333333 Y=0.66666667 Z=0.38333857<br>
Al18 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -19: X=0.66666667 Y=0.33333333 Z=0.70415750<br>
MULT= 2 ISPLIT= 4<br>
-19: X=0.33333333 Y=0.66666667 Z=0.29584250<br>
Al19 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -20: X=0.66666667 Y=0.33333333 Z=0.79165357<br>
MULT= 2 ISPLIT= 4<br>
-20: X=0.33333333 Y=0.66666667 Z=0.20834643<br>
Al20 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -21: X=0.66666667 Y=0.33333333 Z=0.87914965<br>
MULT= 2 ISPLIT= 4<br>
-21: X=0.33333333 Y=0.66666667 Z=0.12085035<br>
Al21 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -22: X=0.33333333 Y=0.66666667 Z=0.07710231<br>
MULT= 2 ISPLIT= 4<br>
-22: X=0.66666667 Y=0.33333333 Z=0.92289769<br>
Al22 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -23: X=0.33333333 Y=0.66666667 Z=0.16459839<br>
MULT= 2 ISPLIT= 4<br>
-23: X=0.66666667 Y=0.33333333 Z=0.83540161<br>
Al23 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -24: X=0.33333333 Y=0.66666667 Z=0.25209446<br>
MULT= 2 ISPLIT= 4<br>
-24: X=0.66666667 Y=0.33333333 Z=0.74790554<br>
Al24 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -25: X=0.33333333 Y=0.66666667 Z=0.33959053<br>
MULT= 2 ISPLIT= 4<br>
-25: X=0.66666667 Y=0.33333333 Z=0.66040947<br>
Al25 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -26: X=0.33333333 Y=0.66666667 Z=0.42708660<br>
MULT= 2 ISPLIT= 4<br>
-26: X=0.66666667 Y=0.33333333 Z=0.57291340<br>
Al26 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -27: X=0.33333333 Y=0.66666667 Z=0.51458268<br>
MULT= 2 ISPLIT= 4<br>
-27: X=0.66666667 Y=0.33333333 Z=0.48541732<br>
Al27 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -28: X=0.33333333 Y=0.66666667 Z=0.60207875<br>
MULT= 2 ISPLIT= 4<br>
-28: X=0.66666667 Y=0.33333333 Z=0.39792125<br>
Al28 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -29: X=0.33333333 Y=0.66666667 Z=0.68957483<br>
MULT= 2 ISPLIT= 4<br>
-29: X=0.66666667 Y=0.33333333 Z=0.31042517<br>
Al29 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -30: X=0.33333333 Y=0.66666667 Z=0.77707089<br>
MULT= 2 ISPLIT= 4<br>
-30: X=0.66666667 Y=0.33333333 Z=0.22292911<br>
Al30 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -31: X=0.33333333 Y=0.66666667 Z=0.86456696<br>
MULT= 2 ISPLIT= 4<br>
-31: X=0.66666667 Y=0.33333333 Z=0.13543304<br>
Al31 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 13.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
12 NUMBER OF SYMMETRY OPERATIONS<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1<br>
0-1 0 0.00000000<br>
1-1 0 0.00000000<br>
0 0 1 0.00000000<br>
2<br>
-1 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
3<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
4<br>
1-1 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
5<br>
-1 0 0 0.00000000<br>
-1 1 0 0.00000000<br>
0 0-1 0.00000000<br>
6<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
7<br>
0 1 0 0.00000000<br>
-1 1 0 0.00000000<br>
0 0-1 0.00000000<br>
8<br>
1-1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
9<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
10<br>
-1 1 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
11<br>
1 0 0 0.00000000<br>
1-1 0 0.00000000<br>
0 0 1 0.00000000<br>
12<br>
<br>
<br>
<br></div></div>
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<br>
</blockquote>
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: <a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a><br>
Fax: <a href="tel:%2B43-1-5880115698" value="+4315880115698" target="_blank">+43-1-5880115698</a><br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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</blockquote></div><br></div>