Hi Prof Towler
Thanks
Search found 9 matches
- Wed Jul 24, 2013 5:56 am
- Forum: The CASINO program
- Topic: pwfn generation
- Replies: 7
- Views: 22538
- Mon Jul 22, 2013 2:14 pm
- Forum: The CASINO program
- Topic: pwfn generation
- Replies: 7
- Views: 22538
Re: pwfn generation
Hi Prof Towler
Yes I have studied the manual (section 8.8)
it says 'If blip convert in the pw2casino.dat file
is F, a pwfn.data file is produced'
I changed the pw2casino.dat file as the manual mentioned
but it produces the bwfn.data!!!!!
Would you please guide me more.
Thanks
Yes I have studied the manual (section 8.8)
it says 'If blip convert in the pw2casino.dat file
is F, a pwfn.data file is produced'
I changed the pw2casino.dat file as the manual mentioned
but it produces the bwfn.data!!!!!
Would you please guide me more.
Thanks
- Sun Jul 21, 2013 12:29 pm
- Forum: The CASINO program
- Topic: pwfn generation
- Replies: 7
- Views: 22538
Re: pwfn generation
Hi Prof Towler Yes I have studied the section 8.8 of the manual but I do not understand the meaning of the expression 'To change what is produced (pwfn.data, bwfn.data etc..) change the options in the pw2casino.dat file.' in the README file of the PWSCF directory in CASINO. Here is the copy of the R...
- Sat Jul 20, 2013 4:11 pm
- Forum: The CASINO program
- Topic: pwfn generation
- Replies: 7
- Views: 22538
pwfn generation
Hi Prof Towler I run the command 'runpwscf --qmc' and the bwfn.data.b1 is generated but as mentioned in the manual we can obtain other formats of wave function like pwfn.data would you please let me know how can I change the pw2casino.dat or what should I write instead of blip-converts and ... in th...
- Fri Jul 12, 2013 11:07 am
- Forum: The CASINO program
- Topic: Expansion coefficient
- Replies: 10
- Views: 30332
Re: Expansion coefficient
Dear Prof Tower
Thank you very much.
Thank you very much.
- Tue Jul 09, 2013 1:30 pm
- Forum: The CASINO program
- Topic: Expansion coefficient
- Replies: 10
- Views: 30332
Re: Expansion coefficient
Hi Prof Towler,
I know about the effect of random numbers and . . . but I mean these results have
different variance and energy minimum !
one of them has minimum variance and the other
has minimum energy. Is this correct? what should we infer from these results?
I know about the effect of random numbers and . . . but I mean these results have
different variance and energy minimum !
one of them has minimum variance and the other
has minimum energy. Is this correct? what should we infer from these results?
- Tue Jul 09, 2013 8:10 am
- Forum: The CASINO program
- Topic: Expansion coefficient
- Replies: 10
- Views: 30332
Re: Expansion coefficient
Hi Prof Towler, the results (optimized correlation .out0, 1, 2, ..) are not the same as the defaulte correlation.data for this example. Also I optimized the considered example by minimizing the energy(emin method, the attached file) but the results are out of orders. The results are: VE v0.50: Scrip...
- Sun Jul 07, 2013 4:49 am
- Forum: The CASINO program
- Topic: Expansion coefficient
- Replies: 10
- Views: 30332
Re: Expansion coefficient
Hi Prof. Towler I optimized the Jastrow factors (the attached file) for one of the examples of CASINO (crystal/pw/silicon/222G) but the results are not the same as the real correlation.data for this example. Also I am wondering which of the correlation.out is the main result since one of them has th...
- Tue Jul 02, 2013 4:42 am
- Forum: The CASINO program
- Topic: Expansion coefficient
- Replies: 10
- Views: 30332
Expansion coefficient
I am working with CASINO code. While studying the manual it is not easy for me to understand how to make the cut off or parameter values (expansion coefficients) in the correlation.data file in CASINO. Also I run the examples without this file and it runs with the default Jastrow factor which I can ...