Dear Elias,
Thank you for your reply.
> If you want to “change the .vector files” (to continue with lapw2 using
> the new ones?) are you sure vec2ascii is the best way to proceed? If
> you need to write them in binary, maybe you can skip the plain-text step.
If one would like to shift up the un
On 10/24/2014 05:56 PM, Zhu, Jianxin wrote:
Hi Elias,
In the earlier versions, I did
$x w2w -so
$cp CASE.eig CASE.eigup
$cp CASE.eig CASE.eigdn
Will it work still?
For w2w, -so only makes sense together with -up or -dn.
Jianxin
On 10/24/14 7:00 AM, "Elias Assmann" wrote:
Dear wien2w
Hi Majid,
I am cross-posting this to the mailing list.
On 10/25/2014 12:34 PM, Majid Yazdani wrote:
I have two questions about the vec2ascii program. Could you help me to
solve them?
First off, I do not really consider ‘vec2ascii’ fully supported. I
wrote that code for a specific problem an
Dear users and developers,
i am using DFT-D3 for calculation of structure optimization of bulk MoS2. For
the minimum energy structure (calculated by including dftd3) there is huge a
net attractive force on the S atom (-2810 mRy/bohr). When I am trying to
minimize the forces, the energy of syste
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