[Pw_forum] Convergence problem for relax calculation
as suggested by other. try to consider metallic nature and use different value of degauss and see plot of total energy. hopefully, it will work! enjoy sanjeev On Thu, Mar 6, 2014 at 12:27 PM, Bramha Pandey wrote: > Hi Mitul, > As Prof. Paolo has pointed out that this system shows nature of metal so > do the calculation treating it as a metal. > In &system module, You have to write down the below three terms. > > occupations = 'smearing' , >smearing = 'mp' , > this is may be others also > see the input file of PW. >degauss = 0.05 , >> this value is a arbitrary > value, Start form it and see whether you calculation converges or not, if > not then by changing this degauss and smearing from lower to higher. > In my observation if you apply more degauss value, the total energy will > be reduced so this can not be the minimum total energy. Please see the PW > forum at this points, you will get alot information regarding this issue. > > > On Thu, Mar 6, 2014 at 12:09 PM, Mitul Mundra wrote: > >> I changed the value of ecutwfc = 80 and ecutrho = 880 but the calculation >> is still not converging. In my calculations, I didn't add degauss in my >> input file, so it was using the default value of 0. Can you please suggest >> how much should I keep my degauss value at? Also, should I change smearing? >> >> Thanks >> Mitul Mundra >> Final year Dual Degree Student >> Department of Chemical Engineering >> IIT Kanpur >> >> >> On Tue, Mar 4, 2014 at 11:54 PM, Bramha Pandey > gmail.com>wrote: >> >>> Dear Mitul and Chugh, >>> (1) points will not affect any more and ignored by code itself. >>> >>> (2) points is a valid point because you are using >>> ecutwfc = 40, >>> ecutrho = 320, >>> But by seeing the Si and Li USPP pseudo, it is suggested that >>> ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80 >>> and check convergence at that value. >>> ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo. >>> so it may be set 80*11=880 >>> >>> By setting these parameters see the calculation if it is converged, if >>> not try from degauss as suggested earlier. >>> >>> >>> >>> On Wed, Mar 5, 2014 at 1:10 PM, wrote: >>> Mitul 1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'. 2. Are you taking converged values of ecutwfc and ecutrho (if not, first optimize these two)? Hope this helps! Manjusha Department of Chemistry IIT Kanpur > Dear QE users, > > I am a beginner in electronic structure calculations and I have been > trying > to do relax calculations for my system. The input and output files are > attached along with this mail. My calculations are not converging and I > have tried a number of changes discussed on our forum earlier. I have > changed the value of mixing_beta from 0.7 to 0.3, I have also increased > ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. > But all my efforts have been futile till now. I would be extremely > thankful > if anyone could suggest me something which can help my calculations > converge. > > Thanks > Mitul Mundra > Final year Dual Degree Student > Department of Chemical Engineering > IIT Kanpur > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> -- >>> Thanks and Regards >>> Bramha Prasad Pandey >>> GLA University >>> Mathura (U.P) >>> INDIA. >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > GLA University > Mathura (U.P) > INDIA. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With Best Regards, Dr. Sanjeev Kumar Gupta Fulbright Post-Doctoral Scholar Dept. of Physics Michigan Technological University 1400 Townsend Drive, Houghton MI 49931, USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140306/515b2636/attachment.html
[Pw_forum] Convergence problem for relax calculation
Hi Mitul, As Prof. Paolo has pointed out that this system shows nature of metal so do the calculation treating it as a metal. In &system module, You have to write down the below three terms. occupations = 'smearing' , smearing = 'mp' , > this is may be others also see the input file of PW. degauss = 0.05 , >> this value is a arbitrary value, Start form it and see whether you calculation converges or not, if not then by changing this degauss and smearing from lower to higher. In my observation if you apply more degauss value, the total energy will be reduced so this can not be the minimum total energy. Please see the PW forum at this points, you will get alot information regarding this issue. On Thu, Mar 6, 2014 at 12:09 PM, Mitul Mundra wrote: > I changed the value of ecutwfc = 80 and ecutrho = 880 but the calculation > is still not converging. In my calculations, I didn't add degauss in my > input file, so it was using the default value of 0. Can you please suggest > how much should I keep my degauss value at? Also, should I change smearing? > > Thanks > Mitul Mundra > Final year Dual Degree Student > Department of Chemical Engineering > IIT Kanpur > > > On Tue, Mar 4, 2014 at 11:54 PM, Bramha Pandey gmail.com>wrote: > >> Dear Mitul and Chugh, >> (1) points will not affect any more and ignored by code itself. >> >> (2) points is a valid point because you are using >> ecutwfc = 40, >> ecutrho = 320, >> But by seeing the Si and Li USPP pseudo, it is suggested that >> ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80 >> and check convergence at that value. >> ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo. >> so it may be set 80*11=880 >> >> By setting these parameters see the calculation if it is converged, if >> not try from degauss as suggested earlier. >> >> >> >> On Wed, Mar 5, 2014 at 1:10 PM, wrote: >> >>> Mitul >>> >>> 1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'. >>> 2. Are you taking converged values of ecutwfc and ecutrho (if not, first >>> optimize these two)? >>> >>> Hope this helps! >>> >>> Manjusha >>> Department of Chemistry >>> IIT Kanpur >>> >>> >>> > Dear QE users, >>> > >>> > I am a beginner in electronic structure calculations and I have been >>> > trying >>> > to do relax calculations for my system. The input and output files are >>> > attached along with this mail. My calculations are not converging and I >>> > have tried a number of changes discussed on our forum earlier. I have >>> > changed the value of mixing_beta from 0.7 to 0.3, I have also increased >>> > ecutrho from 160 to 240 to 320 as I am using ultrasoft >>> pseudopotentials. >>> > But all my efforts have been futile till now. I would be extremely >>> > thankful >>> > if anyone could suggest me something which can help my calculations >>> > converge. >>> > >>> > Thanks >>> > Mitul Mundra >>> > Final year Dual Degree Student >>> > Department of Chemical Engineering >>> > IIT Kanpur >>> > ___ >>> > Pw_forum mailing list >>> > Pw_forum at pwscf.org >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Thanks and Regards >> Bramha Prasad Pandey >> GLA University >> Mathura (U.P) >> INDIA. >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140306/0084f938/attachment.html
[Pw_forum] Convergence problem for relax calculation
I changed the value of ecutwfc = 80 and ecutrho = 880 but the calculation is still not converging. In my calculations, I didn't add degauss in my input file, so it was using the default value of 0. Can you please suggest how much should I keep my degauss value at? Also, should I change smearing? Thanks Mitul Mundra Final year Dual Degree Student Department of Chemical Engineering IIT Kanpur On Tue, Mar 4, 2014 at 11:54 PM, Bramha Pandey wrote: > Dear Mitul and Chugh, > (1) points will not affect any more and ignored by code itself. > > (2) points is a valid point because you are using > ecutwfc = 40, > ecutrho = 320, > But by seeing the Si and Li USPP pseudo, it is suggested that > ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80 > and check convergence at that value. > ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo. > so it may be set 80*11=880 > > By setting these parameters see the calculation if it is converged, if not > try from degauss as suggested earlier. > > > > On Wed, Mar 5, 2014 at 1:10 PM, wrote: > >> Mitul >> >> 1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'. >> 2. Are you taking converged values of ecutwfc and ecutrho (if not, first >> optimize these two)? >> >> Hope this helps! >> >> Manjusha >> Department of Chemistry >> IIT Kanpur >> >> >> > Dear QE users, >> > >> > I am a beginner in electronic structure calculations and I have been >> > trying >> > to do relax calculations for my system. The input and output files are >> > attached along with this mail. My calculations are not converging and I >> > have tried a number of changes discussed on our forum earlier. I have >> > changed the value of mixing_beta from 0.7 to 0.3, I have also increased >> > ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. >> > But all my efforts have been futile till now. I would be extremely >> > thankful >> > if anyone could suggest me something which can help my calculations >> > converge. >> > >> > Thanks >> > Mitul Mundra >> > Final year Dual Degree Student >> > Department of Chemical Engineering >> > IIT Kanpur >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > GLA University > Mathura (U.P) > INDIA. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140305/ade1dcab/attachment.html
[Pw_forum] Convergence problem for relax calculation
Dear Mitul and Chugh, (1) points will not affect any more and ignored by code itself. (2) points is a valid point because you are using ecutwfc = 40, ecutrho = 320, But by seeing the Si and Li USPP pseudo, it is suggested that ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80 and check convergence at that value. ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo. so it may be set 80*11=880 By setting these parameters see the calculation if it is converged, if not try from degauss as suggested earlier. On Wed, Mar 5, 2014 at 1:10 PM, wrote: > Mitul > > 1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'. > 2. Are you taking converged values of ecutwfc and ecutrho (if not, first > optimize these two)? > > Hope this helps! > > Manjusha > Department of Chemistry > IIT Kanpur > > > > Dear QE users, > > > > I am a beginner in electronic structure calculations and I have been > > trying > > to do relax calculations for my system. The input and output files are > > attached along with this mail. My calculations are not converging and I > > have tried a number of changes discussed on our forum earlier. I have > > changed the value of mixing_beta from 0.7 to 0.3, I have also increased > > ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. > > But all my efforts have been futile till now. I would be extremely > > thankful > > if anyone could suggest me something which can help my calculations > > converge. > > > > Thanks > > Mitul Mundra > > Final year Dual Degree Student > > Department of Chemical Engineering > > IIT Kanpur > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140305/35be66ae/attachment.html
[Pw_forum] Convergence problem for relax calculation
Mitul 1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'. 2. Are you taking converged values of ecutwfc and ecutrho (if not, first optimize these two)? Hope this helps! Manjusha Department of Chemistry IIT Kanpur > Dear QE users, > > I am a beginner in electronic structure calculations and I have been > trying > to do relax calculations for my system. The input and output files are > attached along with this mail. My calculations are not converging and I > have tried a number of changes discussed on our forum earlier. I have > changed the value of mixing_beta from 0.7 to 0.3, I have also increased > ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. > But all my efforts have been futile till now. I would be extremely > thankful > if anyone could suggest me something which can help my calculations > converge. > > Thanks > Mitul Mundra > Final year Dual Degree Student > Department of Chemical Engineering > IIT Kanpur > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Convergence problem for relax calculation
Dear Mitul , You can try with apply a small value of smearing and degauss in your system because of Li nature is metallic. On Wed, Mar 5, 2014 at 12:33 PM, Mitul Mundra wrote: > Dear QE users, > > I am a beginner in electronic structure calculations and I have been > trying to do relax calculations for my system. The input and output files > are attached along with this mail. My calculations are not converging and I > have tried a number of changes discussed on our forum earlier. I have > changed the value of mixing_beta from 0.7 to 0.3, I have also increased > ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. > But all my efforts have been futile till now. I would be extremely thankful > if anyone could suggest me something which can help my calculations > converge. > > Thanks > Mitul Mundra > Final year Dual Degree Student > Department of Chemical Engineering > IIT Kanpur > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140305/302ef34d/attachment.html
[Pw_forum] Convergence problem for relax calculation
Dear Mitul Mundra Use electron_maxstep > 100, (100 is Defult ) - Original Message - From: "Mitul Mundra" To: "PWSCF Forum" Sent: Tuesday, March 4, 2014 11:03:15 PM Subject: [Pw_forum] Convergence problem for relax calculation Dear QE users, I am a beginner in electronic structure calculations and I have been trying to do relax calculations for my system. The input and output files are attached along with this mail. My calculations are not converging and I have tried a number of changes discussed on our forum earlier. I have changed the value of mixing_beta from 0.7 to 0.3, I have also increased ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. But all my efforts have been futile till now. I would be extremely thankful if anyone could suggest me something which can help my calculations converge. Thanks Mitul Mundra Final year Dual Degree Student Department of Chemical Engineering IIT Kanpur ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- f.Houshmand Faculty of chemistry K.N.Toosi University of Technology -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140305/bfb0f530/attachment.html
[Pw_forum] Convergence problem for relax calculation
On Wed, 2014-03-05 at 11:13 +0330, fateme hooshmand wrote: > Use electron_maxstep > 100, NO. If it doesn't converge in 100 iterations, there is something wrong (in the specific case: the system must be treated as a metal) > (100 is Default ) > > > > __ > From: "Mitul Mundra" > To: "PWSCF Forum" > Sent: Tuesday, March 4, 2014 11:03:15 PM > Subject: [Pw_forum] Convergence problem for relax calculation > > > Dear QE users, > > > I am a beginner in electronic structure calculations and I have been > trying to do relax calculations for my system. The input and output > files are attached along with this mail. My calculations are not > converging and I have tried a number of changes discussed on our forum > earlier. I have changed the value of mixing_beta from 0.7 to 0.3, I > have also increased ecutrho from 160 to 240 to 320 as I am using > ultrasoft pseudopotentials. But all my efforts have been futile till > now. I would be extremely thankful if anyone could suggest me > something which can help my calculations converge. > > > Thanks > Mitul Mundra > Final year Dual Degree Student > Department of Chemical Engineering > IIT Kanpur > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > > f.Houshmand > Faculty of chemistry K.N.Toosi University of Technology > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Convergence problem for relax calculation
Dear QE users, I am a beginner in electronic structure calculations and I have been trying to do relax calculations for my system. The input and output files are attached along with this mail. My calculations are not converging and I have tried a number of changes discussed on our forum earlier. I have changed the value of mixing_beta from 0.7 to 0.3, I have also increased ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. But all my efforts have been futile till now. I would be extremely thankful if anyone could suggest me something which can help my calculations converge. Thanks Mitul Mundra Final year Dual Degree Student Department of Chemical Engineering IIT Kanpur -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140304/f8816da9/attachment.html -- next part -- A non-text attachment was scrubbed... Name: cell_opt_final.in Type: application/octet-stream Size: 3057 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/f8816da9/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: cell_opt_final.out Type: application/octet-stream Size: 64587 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/f8816da9/attachment-0001.obj
