L2main Qtl B Error

stops with a QTL-B error FORTRAN STOP L2main - QTL-B Error´ To find out more about an error (in general) you should check the "error" files: /susi/pblaha/lapw/fccpt> lse 0 -rw-rw-r-- 1 pblaha tc 0 2005-04-21 19:26 dstart.error 0 -rw-rw-r-- 1 pblaha tc 0 2005-04-21 19:26 lapw0.error 0 -rw-rw-r-- 1 pblaha tc 0 2005-04-21 19:26 lapw1.error 4 -rw-rw-r-- 1 pblaha tc 53 2005-04-21 19:26 lapw2.error Since lapw2.error has non-zero length: /susi/pblaha/lapw/fccpt> cat lapw2.error 'l2main' - QTL-B.GT.15., Ghostbands, check scf files Since the error is in lapw2, you need to check case.scf2: /susi/pblaha/lapw/fccpt> cat *scf2 ... :FER : F E R M I - ENERGY(TETRAH.M.)= 1.01765 ... QTL-B VALUE .EQ. 120.91788 in Band of energy 1.12346 ATOM= 1 L= 2 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! The message above tells you that the problem is for an eigenvalue at an energy of 1.12 Ry , for the first atom and angular momentum l=2 . Next inspect the case.scf1 file and check the corresponding energy parameters for this atom and l-value: A line like: :E2_0001: E( 2)= 0.3000 E(BOTTOM)= -0.066 E(TOP)= -200.000 tells you, that for l=2 and atom 1 it could find E(BOTTOM) but NOT E(TOP), and thus has set the energy parameter to the default 0.3 (see the UG, sect. lapw1 for more info on that). If the problem occurs already in the first iteration, you have to manually change the case.in1 file. From the scf2 file above you see that the Fermi energy (and also the state where the large QTL-B value occurs) is above 1 Ryd. The default energy-parameters in case.in1 are at 0.3 Ry, and this is too far from the actual eigenvalues, so that the "linearization" is not accurate enough anymore. You may need to set the energy parameters in case.in1 and replace all 0.3 by 0.8 (in general, take a value about 0.2 Ry below EFermi). A possible second reason for such problems is when the energy of the "APW+lo energy-parameter" and the "LO energy-parameter" are too close together. Inspection of case.in1 may show: :E2_0001: E( 2)= 0.0100 E(BOTTOM)= -0.966 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.3000 LOCAL ORBITAL The energy-parameters (0.01 and 0.3) are much too close together. You can either try to increase the "LO-energy-parameter" from 0.3 to eg. 1.1 Ry (in the last line of the example below), because your EF is so high, or eventually you may simply remove the corresponding "LO-line" in case.in1 (again the last line)

LaMnO3 .the calculations(runsp_lapw and runsp_lapw -so ) converged very well for the value 1.9 but for the value 2.1 runsp_lapw converged but runsp_lapw -so give this error 2012/2/18 Laurence Marks > This may not be the issue. > > What RMTs did you change to - please provide this information. > > Unless you are an expert it may not be good to change them yourself, it is > easy to do it wrong. > > --------------------------- > Professor Laurence Marks http://www.wien2k.at/reg_user/faq/qtlb.html > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Feb 17, 2012 9:46 PM, "Ghosh SUDDHASATTWA" > wrote: > >> ** ** ** ** >> >> Do **** >> >> Grep ?e:WARN https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05871.html case.scf**** >> >> ** ** >> >> Try to use the ?in1ef switch before you use ?so switch in your scf cycle >> **** >> >> ** ** >> >> ** ** >> >> ** ** >> ------------------------------ >> >> *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: >> wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *sufyan >> *Sent:* Friday, February 17, 2012 11:14 PM >> *To:* ****A** **Mailing list** **for** **WIEN2k** **users**** >> *Subject:* [**Wien**] L2main - QTL-B Error with spin-orbit caluclation*** >> * >> >> ** ** >> >> Dears developers and users, **** >> >> I did my calculation for my case" peroveskite" with the RMT of the wien2k >> i used the same steps like in the user guide : >> ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then >> run[sp]_lapw -so ) and it work very well. >> when i want calculate for another RMT of (3d atom) , the calculation has >> done very well up to (( run[sp]_lapw , save_lapw case_nrel , >> initso_lapw ) but I have this problem when i run runsp_lapw -so : >> >> LAPW0 END >> LAPW1 END

by changing E-parameter as mention in WIEN mail list.Elastic calculation for eos and rhomb work properly http://wien.zeus.theochem.tuwien.ac.narkive.com/Pb9Vgynm/regarding-l2main-qtl-b-error i found there errorduring tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached .Thanks and Regards'Vishal JainResearch ScholarMLSU University Udaipur(Raj.) vishal jain 2016-03-21 06:23:22 UTC PermalinkRaw http://wien.zeus.theochem.tuwien.ac.narkive.com/ILiUjhiP/l2main-qtl-b-error Message ---------- Forwarded message ----------From: vishal jain <***@gmail.com>Date: Mon, Mar 21, 2016 at 11:32 AMSubject: Regarding L2main - QTL-B ErrorTo: A Mailing list for l2main qtl WIEN2k users <***@zeus.theochem.tuwien.ac.at>Dear AllDuring the elastic calculation i found L2main - QTL-B Error. I try to solvethe problem by changing E-parameter as mention in WIEN mail list.Elastic calculation for eos and rhomb work properly i found there errorduring tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached .Thanks and Regards'Vishal JainResearch l2main qtl b ScholarMLSU University Udaipur(Raj.) vishal jain 2016-03-26 04:38:35 UTC PermalinkRaw Message ---------- Forwarded message ----------From: vishal jain <***@gmail.com>Date: Mon, Mar 21, 2016 at 11:32 AMSubject: Regarding L2main - QTL-B ErrorTo: A Mailing list for WIEN2k users <***@zeus.theochem.tuwien.ac.at>Dear AllDuring the elastic calculation i found L2main - QTL-B Error. I try to solvethe problem by changing E-parameter as mention in WIEN mail list.Elastic calculation for eos and rhomb work properly i found there errorduring tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached .Thanks and Regards'Vishal JainResearch ScholarMLSU University Udaipur(Raj.) Lyudmila Dobysheva 2016-03-28 09:53:23 UTC PermalinkRaw Message Post by vishal jainDuring the elastic calculation i found L2main - QTL-B Error. I try tosolve the problem by changing E-parameter as mention in WIEN mail list.Elastic calculation for eos and rhomb work properly i found there errorduring tetra.job. tetra.in1, tetra.in2, tetra.scf files are attached .With info you gave, nobody can answer.F

I calculate the example case of "fcc Ni" using wien2k_05, the stdout message is"LAPW0 ENDLAPW1 ENDLAPW1 ENDLAPW1 ENDLAPW1 ENDLAPW2 - FERMI; weighs writtenLAPW2 ENDL2main - QTL-B Errorcp: cannot stat `.in.tmp': No such file or directoryrm: cannot remove `.in.tmp': No such file or directoryrm: cannot remove `.in.tmp1': No such file or directory"and stop in the first loop.I recall that I have run the same case without any error using Wien2k_04(all parameters are by default). how can I fix that error in wien2k_05? and Can I trust the results calculated by wien2k_04.Thank you very much in advance.Best regards,Fan Zhao Stefaan Cottenier 2005-12-12 16:54:39 UTC PermalinkRaw Message Post by ZFMy system is red hat linux AS 3.0 with pgi5.16 compiler,4GB memory with 2 opteron CPUs. when I calculate the example case of "fcc Ni" using wien2k_05, the stdout message is"LAPW0 ENDLAPW1 ENDLAPW1 ENDLAPW1 ENDLAPW1 ENDLAPW2 - FERMI; weighs writtenLAPW2 ENDL2main - QTL-B Errorcp: cannot stat `.in.tmp': No such file or directoryrm: cannot remove `.in.tmp': No such file or directoryrm: cannot remove `.in.tmp1': No such file or directory"and stop in the first loop.I recall that I have run the same case without any error using Wien2k_04(all parameters are by default). how can I fix that error in wien2k_05? and Can I trust the results calculated by wien2k_04.This has been discussed several times in the mailing list recently (eventoday, see a mail of Peter Blaha). Readhttp://www.wien2k.at/reg_user/faq/qtlb.html . Recent versions print outeven more detailed information, such that you can change case.in1immediately.StefaanDisclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm 1 Reply 62 Views Switch to linear view Disable enhanced parsing Permalink to this page Thread Navigation ZF 2005-12-12 16:50:29 UTC Stefaan Cottenier 2005-12-12 16:54:39 UTC about - legalese Loading...