[Wien] volume optimization
Dear Wien2k users, I am running volume optimization for a spin polarized system. After getting charge convergence for the first structure (say for 10% more volume than the initial volume) when it was running for second structure after 9 cycles it was stopped showing lapw1 error. Then I remove the error file and click the vol. optimize option in w2web. It shows 3 options save_lapw, delete broyden files: and run anyway. I chose the option run anyway and it shows the option for x optimize and run optimize.job. I choose run optimize.job and after completing dstart it continues with SCF cycle. My question is: 1) whether it starts its SCF cycle by taking into account the first structure (10% more than initial volume) or it starts its SCF from the second structure *keeping intact the calculation for the 1st structure (I have not gone for the option save_lapw )?* Thank you in advance regards, Shamik Chakrabarti Research Scholar IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/42ee6572/attachment.htm
[Wien] volume optimization
No, it will start with first structure again. shows the option for x optimize and run optimize.job. I choose run optimize.job and after completing dstart it continues with SCF cycle. What you should have done after the crash (and we hope it was due to some computer/network error, otherwise it will show up again ?) is choosing another option, namely: edit optimize.job comment (put a #) the line with the volume you already have (+10) My question is: 1) whether it starts its SCF cycle by taking into account the first structure (10% more than initial volume) or it starts its SCF from the second structure *keeping intact the calculation for the 1st structure (I have not gone for the option save_lapw )?* -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] volume optimization
Dear Peter Blaha Sir, Thank you very much for your reply and suggestion. with best regards, Shamik Chakrabarti On Thu, Feb 11, 2010 at 1:24 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: No, it will start with first structure again. shows the option for x optimize and run optimize.job. I choose run optimize.job and after completing dstart it continues with SCF cycle. What you should have done after the crash (and we hope it was due to some computer/network error, otherwise it will show up again ?) is choosing another option, namely: edit optimize.job comment (put a #) the line with the volume you already have (+10) My question is: 1) whether it starts its SCF cycle by taking into account the first structure (10% more than initial volume) or it starts its SCF from the second structure *keeping intact the calculation for the 1st structure (I have not gone for the option save_lapw )?* -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/9e8d8fb4/attachment.htm
[Wien] w2web
Dear Prof Blaha and wien2k users, I am running wien2k 9.1 vesion in core2duo PC with MKL 10.1.1.018 and FC 10.1.018 (Fedora core 10). I am facing a strange kind of problem, while beginning any computation lots of w2web programs are running simultaneously and it makes my PC extreamly slow. The w2web programs even sometimes consume 75% of the processor (commands show 10-15, w2web are running). I don't know how to get rid of this problem ? However with the version of MKL and FC in fedora 8 that problem is not there but it is only using only one processor (50%). At the beginning it was utilising 100% of processor and after few month it is utilising only half of the processor. Any suggestion in this regard ? with regards susanta -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/633b79d3/attachment.htm
[Wien] rutile DOS
Dear Wien2k users and developers, I am running Wien2k_08 using a Windows XP terminal and connecting to a Linux server using Putty and Cygwin. I am calculating the DOS of TiO2 rutile using the w2web interface. The calculated DOS is provided in the energy range -10 - 15 eV, whereas the lowest valence bands ( -17 eV) are not displayed. I increased the energy range in case.in1 (as suggested in the FAQ's), rerun the SCF and tetra via interface and nothing changed. Can you please help me? With kind regards, Emanuela Liberti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/0833f076/attachment.htm
[Wien] rutile DOS
Did you change the emin value in the case.int file ? By default Emin = -0.5 Ry, so you must change this value to -1.5 Ry for instance. Title -1.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(;de) 1 NUMBER OF DOS-CASES specified below 01 total atom, case=column in qtl-header, label Regards Xavier Liberti, Emanuela a ?crit : Dear Wien2k users and developers, I am running Wien2k_08 using a Windows XP terminal and connecting to a Linux server using Putty and Cygwin. I am calculating the DOS of TiO_2 rutile using the /w2web/ interface. The calculated DOS is provided in the energy range -10 -- 15 eV, whereas the lowest valence bands ( -17 eV) are not displayed. I increased the energy range in case.in1 (as suggested in the FAQ's), rerun the SCF and tetra via interface and nothing changed. Can you please help me? With kind regards, Emanuela Liberti ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/a1567692/attachment.htm
[Wien] rutile DOS
One more comment.You do not need to rerun lapw1 (and particularly you should not change Emax to better see semi-core or core levels). You just need to rerun TETRA after changing Emin in the input file of TETRA (case.int). Hope that this explanation will help you to better figure out how DOS calculations are realized. Regards Xavier Liberti, Emanuela a ?crit : Dear Wien2k users and developers, I am running Wien2k_08 using a Windows XP terminal and connecting to a Linux server using Putty and Cygwin. I am calculating the DOS of TiO_2 rutile using the /w2web/ interface. The calculated DOS is provided in the energy range -10 -- 15 eV, whereas the lowest valence bands ( -17 eV) are not displayed. I increased the energy range in case.in1 (as suggested in the FAQ's), rerun the SCF and tetra via interface and nothing changed. Can you please help me? With kind regards, Emanuela Liberti ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/43d78f0e/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: smime.p7s Type: application/x-pkcs7-signature Size: 4159 bytes Desc: S/MIME Cryptographic Signature URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/43d78f0e/attachment.bin
