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sir, <br>I started with run_lapw showing L2main - QTL-B Error<br>error as per the older post i removed a line for the corresponding atom from case.in1c and rerun and again got the same error for the other atom and again i delete a line corresponding to dat from .in1c file...again reruning give me now<br> LAPW0 END<br>LAPW1 - Error<br>and lapw1.error gives <br><font style="" color="#c0504d">Error in LAPW1</font><font style="" color="#c0504d"><br></font><font style="" color="#c0504d"> 'INILPW' - Invalid k-point file on unit 0</font><font style="" color="#c0504d"><br></font><font style="" color="#c0504d"> 'LAPW1' - INILPW aborted unsuccessfully.</font><br>the above error.<br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Thu, 10 May 2012 10:40:44 +0200<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] program stops after few scf cycles<br>> <br>> Why are you using RKMAX=9 ??? This is eventually a good idea at the VERY END, to check<br>> your final results, but certainly NOT at the BEGINNING.<br>> <br>> Maybe you ran out of memory on a small computer ???<br>> <br>> What happens if you restart with another run_lapw ???<br>> <br>> Am 10.05.2012 10:28, schrieb AJAY SINGH VERMA:<br>> > 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>> ><br>> ><br>> ><br>> > > 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>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> <br>> -- <br>> <br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>> Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<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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