[Pw_forum] Fw: defect formation energy

I think that calculations relaxing the volume should give defect formation enthalpy. But I always saw people fixing the defective cell to its original volume, as in general one is interested in low defect concentration and the elastic field created by the defect is larger than the simulation ce

[Pw_forum] Fw: defect formation energy

Duy Le wrote: > if the defect concentration is too hight, when you do vc-relax the > lattice parameter will be re-optimized. In reality, the defect > concentration is about zero. I must admit that I have no experience in computing defects, but I agree with the above comment. If you want to st

[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

- > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090918/90e814c5/attachment.htm

[Pw_forum] Fw: defect formation energy

Dear Ali, a positive formation energy means that it cost energy to create the defect. A negative one means that the system lower its energy by forming defects --> it will spontaneously form defects. layla Quoting ali kazempour : > > > Ali Kazempour > > Physics department, Isfahan University o

[Pw_forum] thin film construction

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[Pw_forum] Fw: defect formation energy

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[Pw_forum] How can I search the mail list archive?

Haowei: I usually just use Google and start the search with pwscf and whatever I want to search on. If you want, you can also start your search with pw_forum site:democritos.it For example you could put this into Google: site:democritos.it diagonalization failed -OR- pwscf diagonalization faile

[Pw_forum] thin film construction

here any >> example/material to study related or any such problem in forum ?? >> Thanks , >> With regards, >> Dev Sharma, >> Univeristy of Delhi >> >> > > > Hui Wang > School of physics, Nankai University, Tianji

[Pw_forum] workfunction and efield

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[Pw_forum] How can I search the mail list archive?

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[Pw_forum] Acceptable error in cohesive energy

[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

Dear Haowei Peng, in my experience this error may happen with GGA functionals when you push the scf threshold very low (let's say conv_thr below 10^(-10) ). Since you're hiding some relevant information of your input file (such as PP files, atomic coordinates and k-points) I cannot be su

[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

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[Pw_forum] Fw: defect formation energy

w_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > -- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090918/fb5aa81f/attachment.htm

[Pw_forum] Fw: defect formation energy

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[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

On Fri, September 18, 2009 06:37, Haowei Peng wrote: > However, the relax calculation using similar parameters and input file > goes well. Dear Haowei Peng, your input looks ok, apart that you may have missed to set lda_plus_U to true (or you just wanted to try the calculation without the U) >

[Pw_forum] Fw: defect formation energy

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[Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".

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[Pw_forum] thin film construction

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