Re: [Wien] Error in SCF calculation

Yes Sir, I am using 19.1 version. Thank you very much ! On Fri, Aug 28, 2020 at 1:21 PM Laurence Marks wrote: > It is not an error, it is an informational (info) message that you can > safely ignore. It appears that your calculation is working fine. The latest > version (19.2) won't show this

Re: [Wien] Error in SCF calculation

It is not an error, it is an informational (info) message that you can safely ignore. It appears that your calculation is working fine. The latest version (19.2) won't show this message, you appear to be using an older version. _ Professor Laurence Marks "Research is to see what everybody

Re: [Wien] Error in SCF calculation

I have just installed WIEN2K and trying to do SCF calculation for TiC. in cycle 15ETEST: .000123255000 CTEST: -.0002173 ec cc and fc_conv 0 1 1 MIXER END CORE END LAPW2 END forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH LAPW1 END LAPW0 END hup: Command

Re: [Wien] Error in SCF calculation

As stated in the mailing list guide http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/ "You need to supply more info (what did you do so far?, what was the specific task?, what is in the error and output files,... maybe we need the struct-file, the scf-file or an input-file, as an

[Wien] Error in SCF calculation

Dear Users, Greetings! I am using WIEN2k_19.1. When I run scf calculation using WC potential functional, I found this error. forrtl: info (530): FILE= specifier ignored when STATUS has value SCRATCH --- Kindly tell me the solution. Thanks !

Re: [Wien] Error during scf calculation of PbI2

Dear Prof. Marks, Actually we are trying to estimate the formation energy of RbPbI3 in the orthorhombic phase and wanted to check its chemical stability. As RbPbI3 -> RbI + PbI2, we are trying to estimate the energy for RbI and PbI2 respectively so that we could conclude whether the process is

Re: [Wien] Error during scf calculation of PbI2

This is not straightforward. The leakage is a bit large, and you can avoid it by either increasing the RMT, doing "touch .lcore" or decreasing the energy during lstart (and/or using a numerical value, e.g. 0.999). The second uses dstart to put the tails from the core into the interstitial. All

Re: [Wien] Error during scf calculation of PbI2

After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31), it shows warning in total energy. Then I searched case.scf file and found ":NEC01: NUCLEAR AND ELECTRONIC CHARGE188.0 187.98488 :WAR : NEC01: average large charge leakage: 5.038470138648184E-003 e/atom". If

Re: [Wien] Error during scf calculation of PbI2

Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now working fine. On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks wrote: > You positions are wrong -- just look at them! You have PbI6 with > overlapping atoms because you have 0. for instance, and need > 0.. > >

Re: [Wien] Error during scf calculation of PbI2

You positions are wrong -- just look at them! You have PbI6 with overlapping atoms because you have 0. for instance, and need 0.. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

Re: [Wien] Error during scf calculation of PbI2

Yes, the SELECT error can be due to a bad struct file: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html You are correct to post the struct file as the problem is likely do to it. I see

[Wien] Error during scf calculation of PbI2

Dear wien2k users, I'm trying to calculate the formation energy for RbPbI3. For that, I'm trying to estimate the energy of PbI2 and RbI. I've already calculated the energy for RbPbI3. During the run_lapw step, the following error is encountered. Looking forward to your kind help. "hup: Command

Re: [Wien] error in SCF calculation

an...@iiserb.ac.in> > Date: Fri, Sep 23, 2016 at 11:02 PM > Subject: Re: [Wien] error in SCF calculation > To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> > > > In the *seq-err.txt *file one line number 30 get printed with some > warning message

Re: [Wien] error in SCF calculation

Please send the case.scfm. That it did not exist does not say anything, as with buffered_io the file is only written when the output that would be written to that file has exceeded the buffer size for io that is being used. Did a line number for the fault get printed? I suspect that this is a

Re: [Wien] error in SCF calculation

Hello Sir, I tried with -C option it did not give any further information . The problem still persist but it gave me case.scfm file now. Kind Regards, Paresh On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks wrote: > Two things: > > a) Attach the struct files (e.g.

Re: [Wien] error in SCF calculation

Please put -C into the compile options and recompile mixer. It should give you the subroutines and line numbers where the segmentation fault occurs. If it does not create any case.scfm, the problem should be very early. Am 23.09.2016 um 17:07 schrieb Paresh Chandra Rout: It also says

Re: [Wien] error in SCF calculation

It also says "Segmentation fault (core dumped)" just before the error and Yes I commented out the W2kinit call. But it did not generate case.scfm files. Shall I send the lapack path that I have provided in my .bashrc files ? Or If any other information you need I can provide to detect the

Re: [Wien] error in SCF calculation

Does the error have any other information, or is it exactly the same. Did you comment out the W2kinit call as I asked? I suspect that there is something wrong with the lapack calls on your HPC system, but I don't have enough information to say -- I am guessing. On Fri, Sep 23, 2016 at 9:44 AM,

Re: [Wien] error in SCF calculation

Hello Sir, I recompiled through new SRC.mixer as per your suggestion but getting the same error. I also noticed one thing in that It does not generate case.scfm file during the calculation. Could that be a problem ? The error occurs only in wien2k which has installed in the HPC . But, when I

Re: [Wien] error in SCF calculation

That will work. Afterwards change the compile options back but don't Recompile. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] error in SCF calculation

Hello Sir, Would you please tell me how to compile *only mixe*r with the compilation options removing -assume buffered_io . Shall I remove it from compilation options while doing ./siteconfig_lapw and then only compile mixer ? Kind Regards Paresh On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra

Re: [Wien] error in SCF calculation

Thank you very much. I will go through your suggestions and let you know . On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks wrote: > I used your BFO file (some comments later) with the same > anti-ferromagnetic starting point. I can get essentially the same :DIS >

Re: [Wien] error in SCF calculation

I used your BFO file (some comments later) with the same anti-ferromagnetic starting point. I can get essentially the same :DIS values as you have, but I do not get an error. Suggestions: 1) Download SRC_mixer from the main Wien2k web page. There might be a bug that has already been fixed. 2)

Re: [Wien] error in SCF calculation

Hello Sir, Here I have attached my case.struct files. On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout < pareshchan...@iiserb.ac.in> wrote: > Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But > to check for the actual error I had started from the beginning again.

Re: [Wien] error in SCF calculation

Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But to check for the actual error I had started from the beginning again. Here, I faced the problem. These calculation were done successfully before. Suddenly, I start facing the problem. I also checked case.clmvalup/dn but

Re: [Wien] error in SCF calculation

Two things: a) Attach the struct files (e.g. BFO.struct & CaRuO3_SP.struct) b) Send BFO.scf, BFO.scfm and BFO.outputm to my private email (as they may be too large for the mailing list). c) In SRC_mixer, do cp mixer.F mixer.F_hold then edit mixer.F and put an "!" at the beginning of the line

Re: [Wien] error in SCF calculation

Unfortunately it is not possible to work this out using what you sent. Please do 1) cat *.error If any of the files except mixer.error contain information, that means that the error occurred there. You will have to analyze what went wrong. 2) Recompile mixer with -traceback (for ifort) added. I

[Wien] error in SCF calculation

Dear w2k users and developers, I am facing an error as follows error: command WIEN2k_14.2_TGZ/mixer mixer.def failed > stop error I did not encounter this error before. All my calculation was running fine with this version of wien2k . I tried to run single point calculation on three

Re: [Wien] error on SCF calculation

. From: pavel.ondra...@email.cz To: wien@zeus.theochem.tuwien.ac.at Date: Wed, 20 May 2015 14:58:52 +0200 Subject: Re: [Wien] error on SCF calculation Dear Rachida, the hup: Command not found. line is harmless, however the lapw1c: Command not found is not. It looks like the lapw1c doesn't

Re: [Wien] error on SCF calculation

Dear all, I'm sorry, i made a careless mistake; lapw1c doesn't exist. what should I do??? Best regards, Rachida Date: Wed, 20 May 2015 17:21:47 +0200 From: pie...@ifp.tuwien.ac.at To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] error on SCF calculation Dear Rachida, Pavel

Re: [Wien] error on SCF calculation

should I do??? Best regards, Rachida Date: Wed, 20 May 2015 17:21:47 +0200 From: pie...@ifp.tuwien.ac.at To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] error on SCF calculation Dear Rachida, Pavel asked you to check if lapw1c exists - the c at the end is important! Does ZnS need

Re: [Wien] error on SCF calculation

Dear Gavin, Thank you too much and thank to you all. my problem is solved :) Best regards, Rachida Date: Wed, 20 May 2015 11:01:31 -0600 From: gs...@crimson.ua.edu To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] error on SCF calculation 1) Run: ./siteconfig 2

Re: [Wien] error on SCF calculation

the same problem. I thought it may be due to an error in the installation, if there is a trick or something to change during installation. Best regards. Rachida. From: pavel.ondra...@email.cz To: wien@zeus.theochem.tuwien.ac.at Date: Wed, 20 May 2015 14:58:52 +0200 Subject: Re: [Wien] error on SCF