t; >
> >
> >
>
> > *From:* Wien > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
> > shamik chakrabarti > <mailto:shamik15041...@gmail.com>>
> &
rti mailto:shamik15041...@gmail.com>>
*Sent:* Tuesday, March 10, 2020 10:46 AM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Volume optimization of Sulphur
It may be a clue for solving the above problem;
In the struct file (as seen in the GUI) a l
behalf of
> shamik chakrabarti
> *Sent:* Tuesday, March 10, 2020 10:46 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Volume optimization of Sulphur
>
> It may be a clue for solving the above problem;
>
> In the struct file (as seen in the GUI)
users
Subject: Re: [Wien] Volume optimization of Sulphur
It may be a clue for solving the above problem;
In the struct file (as seen in the GUI) a line remains added :
"positions must be specified in rhombohedral coordinates!"
Looking forward to your response eagerly.
wi
on behalf of
>> shamik chakrabarti
>> *Sent:* Tuesday, March 10, 2020 9:58 AM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] Volume optimization of Sulphur
>>
>> Dear Wien2k users,
>>
>> I am also certain t
> You can visualize the primitive and conventional cells of case.struct with
> xcrysden (press F3 or F4).
>
>
> --
> *From:* Wien on behalf of
> shamik chakrabarti
> *Sent:* Tuesday, March 10, 2020 9:58 AM
> *To:* A Mailing list for WIEN2k use
).
From: Wien on behalf of shamik
chakrabarti
Sent: Tuesday, March 10, 2020 9:58 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Volume optimization of Sulphur
Dear Wien2k users,
I am also certain that I am not doing any mistake
in the formula of Volume
Dear Wien2k users,
I am also certain that I am not doing any
mistake in the formula of Volume=a^2 c Sin 60. However, the V0 printed in
the window showing the fitted BM curve is coming much less than that
expected from a^2 c Sin 60 . What could be the cause? Is it
10.03.2020 10:45, shamik chakrabarti wrote:
> I have started volume optimization of S using a cif file attached
> herewith using nlvdw. The simulation goes well and presented a
> minima in the volume vs energy curve. However, when I opt for the
> calculation of unit cell volume for R_3 (space
Dear Lyudmila Sir,
To remove the confusion I am sending the struct
file which have been used in our simulation. I have good results as far as
the volume optimization curve is concerned. However, while calculating the
lattice parameters using the formula V = a^2 c sin60 I
Dear Wien2k users,
I have started volume optimization of S using a cif
file attached herewith using nlvdw. The simulation goes well and presented
a minima in the volume vs energy curve. However, when I opt for the
calculation of unit cell volume for R_3 (space group no.
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