ABINIT Discussion Forums

Dear abiniter: Hi, Thanks for making great software. Right now, I am trying to see the temperature effect ,i.e) basically see the total magnetization difference, on my magnetic material using fermi dirac smearing. So, i set the occopt as 3, and changed the temperature using tsmear variable. But the ...

Hi. I sept almost one week to resolve this. I am having error to running nPT ensemble simulation using ionmov=13 and optcell=2. But whenever I applied the temperature, unitcell expand to infinity. I cause the bound error in the end. bound: BUG - Trouble finding boundary of G sphere for kpt= 0.0000 0...

Hi, I want to see the thermal expansion using abinit ionmov=13(nPT ensemble) Luckily, there's optcell=1/2 option in ionmov=13. I put many atom in one box and made it relax in finite temperature, but some how its not running. I cannot figure out why. It cannot find gamma point. Is there any mistake t...

Oh. I just solved the problem. My scipy version was too old. But I couldn't installed new version. (it cannot be done with sudo or yum. As ubuntu software has old version.) Only was is download the package of new scipy and install it witch is kind of complex. So, I just downloaded latest version of ...

By the way, when i execute diag_moldyn.py it say that

AttributeError: 'netcdf_variable' object has no attribute 'data'


Help me..

Hi, Is it normal the data set of _DEN _WFK _HIST looks like '^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@@^H33^T<84>ɳ@^Q =ZÂÑÙ^@^@^@^@^@^@^@^@@^H33^T<84>ɳ^@^@^@^@^@^@^@^@@^C­^T<9a>èpË?ø33^T<84>ɳ@^Q =ZÂÑÙ@^C­^T<9a>èpË?ø33^T<84>ɳ@^A =[^]»O?ó­^T<9a>èpË@^R&fO^H­Ñ@^Y<8f>\^HQ¯<81>?ó­^T<9a>èpË@^R&a...

At MD tutorial( http://www.abinit.org/documentation/hel ... emperature )
,Input file is located in ~/abinit-6.10.2/tests/tutoparal/Input

They denote that its in ~abinit/tests/tutorial/Input .

Thanks,
Soo

Isn't it ionmov=13? Isothermal/isenthalpic ensemble.

Dear all: I am trying to relax MnBi hexagonal structure ( spgroup 194) using Broyden-Fletcher-Goldfarb-Shanno minimization (BFGS). I used HGH pseudopotential and initialized the spin regarding spin-orbit coupling. Ultimately what I want to do is observing structural relaxation of MnBi in finite temp...