[Wien] Suggestions on Size of SuperCell for phonon Calculations

[Ghosh SUDDHASATTWA]

Thanks for the mail. My command is run_lapw -i 200 -cc 0.0001 -in1ef -fc 0.1
-p
in the phonon script

SG



-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Vojtech Chlan
Sent: Wednesday, April 06, 2011 5:17 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Suggestions on Size of SuperCell for phonon Calculations

Dear Suddhasattwa,

since you want to get *total* forces, you should include criterium for 
the force convergence in your run_lapw script, e.g., -fc 1.0
(Which changes the switch in the 1st line of in2 file to "FOR".)
Otherwise you only get the partial forces.

Regards,
Vojtech

Dne 6.4.2011 13:47, Ghosh SUDDHASATTWA napsal(a):
> Dear Dr. Blaha,
> I did not understand the hint...
>
> SG
>
>
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
> Sent: Tuesday, April 05, 2011 6:25 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Suggestions on Size of SuperCell for phonon
Calculations
>
>
> When I see:  "partial forces"  .....
>
>> Now, when I do
>>
>> grep -e:FGL case_1.scf, I get the following
>>
>> :FGL054: 54.ATOM -0.144000000 -34.520000000 -0.244000000 pa
>>
>> rtial forces
>>

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