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<pre>Please provide more information:<br>* What RKMAX <br> 9<br>* What k-points <br>100<br>* What case.in1c <br>WFFIL EF=.43459 (WFFIL, WFPRI, ENFIL, SUPWF) <br> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 2 -2.10 0.002 CONT 1<br> 2 0.30 0.000 CONT 1<br> 0 0.30 0.000 CONT 1<br> 1 0.30 0.000 CONT 1<br> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 2 -2.66 0.002 CONT 1<br> 2 0.30 0.000 CONT 1<br> 0 -0.76 0.002 CONT 1<br> 0 0.30 0.000 CONT 1<br> 1 0.30 0.000 CONT 1<br> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br> 2 -1.09 0.002 CONT 1<br> 2 0.30 0.000 CONT 1<br> 0 0.30 0.000 CONT 1<br> 1 0.30 0.000 CONT 1<br>K-VECTORS FROM UNIT:4 -9.0 2.5 114 red emin/emax/nband<br><br>* What error in LAPW2 (QTL-B?)<br>"Error in LAPW2"<br></pre><br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Mon, 7 May 2012 06:35:49 -0500<br>> From: L-marks@northwestern.edu<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] program stops after few scf cycles<br>> <br>> Please provide more information:<br>> * What RKMAX<br>> * What k-points<br>> * What case.in1c<br>> * What error in LAPW2 (QTL-B?)<br>> <br>> On Mon, May 7, 2012 at 6:21 AM, AJAY SINGH VERMA <ajay_phy@hotmail.com> wrote:<br>> > respected users,<br>> > the scf cycle terminates itself after 5th iteration leaving LAPW2 file error<br>> > below is my .struct file..Plz help.<br>> > thanks<br>> > A.S.Verma<br>> ><br>> ><br>> ><br>> > B LATTICE,NONEQUIV.ATOMS: 3 122<br>> > I-42d<br>> > MODE OF<br>> > CALC=RELA<br>> > 10.754000 10.754000 21.413000 90.000000 90.000000<br>> > 90.000000<br>> > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>> > MULT= 2 ISPLIT=-2<br>> > -1: X=0.50000000 Y=0.00000000 Z=0.75000000<br>> > Sb1 NPT= 781 R0=0.00001000 RMT= 2.47000<br>> > Z:51.00<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=0.50000000 Y=0.50000000 Z=0.00000000<br>> > MULT= 2 ISPLIT=-2<br>> > -2: X=0.00000000 Y=0.50000000 Z=0.75000000<br>> > As1 NPT= 781 R0=0.00005000 RMT= 2.22000<br>> > Z:33.00<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=0.22620000 Y=0.25000000 Z=0.62500000<br>> > MULT= 4 ISPLIT= 8<br>> > -3: X=0.77380000 Y=0.75000000 Z=0.62500000<br>> > -3: X=0.25000000 Y=0.77380000 Z=0.37500000<br>> > -3: X=0.75000000 Y=0.22620000 Z=0.37500000<br>> > Ga1 NPT= 781 R0=0.00005000 RMT= 2.00000<br>> > Z:31.00<br>> > LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>> > 1.0000000 0.0000000 0.0000000<br>> > 0.0000000 1.0000000 0.0000000<br>> > 8 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>> > -1 0 0 0.00000000<br>> > 0-1 0 0.00000000<br>> > 0 0 1 0.00000000<br>> > 2<br>> > 0 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 0 0 0.50000000<br>> > 0 1 0 0.00000000<br>> > 0 0-1 0.75000000<br>> > 5<br>> > 1 0 0 0.50000000<br>> > 0-1 0 0.00000000<br>> > 0 0-1 0.75000000<br>> > 6<br>> > 0-1 0 0.50000000<br>> > -1 0 0 0.00000000<br>> > 0 0 1 0.75000000<br>> > 7<br>> > 0 1 0 0.50000000<br>> > 1 0 0 0.00000000<br>> > 0 0 1 0.75000000<br>> > 8<br>> <br>> <br>> <br>> -- <br>> Professor Laurence Marks<br>> Department of Materials Science and Engineering<br>> Northwestern University<br>> www.numis.northwestern.edu 1-847-491-3996<br>> "Research is to see what everybody else has seen, and to think what<br>> nobody else has thought"<br>> Albert Szent-Gyorgi<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div> </div></body>
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