Re: [Wien] Some questions about the vec2ascii program

2014-10-25 Thread Majid Yazdani
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

Re: [Wien] wien2wannier for non-spinpolarized SOC cases

2014-10-25 Thread Elias Assmann
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

Re: [Wien] Some questions about the vec2ascii program

2014-10-25 Thread Elias Assmann
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

[Wien] Help needed in DFTD3 of layered structure

2014-10-25 Thread Dileep Krishnan
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