ABINIT Discussion Forums

Dear friends I run my GW job and use freqremin as a variable. but I have an ERROR i have abinit-6.0.4 . . . chkvars : ERROR - Found the token FREQREMIN in the input file. This name is not one of the registered input variable names (see the Web list of input variables). Action : check your input file...

Dear friends,

I want to plot Spectral Function.
I can do it.
but my frequency interval is from -54 eV to +54 eV.
I want to have a closer interval.
I mean -20 eV to +10 eV

what should i do ?
would you please help me?

thanks in advance.
hamideh

Dear abinit users I'm trying to plot a Graphene band structure & my job run successfully but when I chang the bondlength for example when I use 1.44 angstrom instead of 1.42 my ETOT is smaller & the min of ETOT is for 1.47 or 1.48 but it should be for 1.42 . I mean ....... for lattice consta...

hi payam
I think you can use nsym as an input variable in your input file it shows your space group but i advise U to check your xred ...
if you have correct xred & choose a suitable rprim & shiftk your out put shows correct SPgroup.
regards.
hamideh.

dear professor
my vesta output is no as same as your out put
do U work by vesta software ???
is there any abinit test that takes my xangst & gives me the xred?

sincerely
hamideh.

hi Professor Zwanziger, i usually use vesta software to simulate my atomic position when i export the data to cif file it gives me the wyckoff position again . & my wyckoff position is not as same as the xred imean iknow the value of the xred for my structure (i find it in forum) that it is not ...

hi friends, i usually use xangst in running my jobs but now i have to use xred . so i have confused... xred act as like as wyckoff position in my vesta software how can i find xred ???? i dont know the hamiltonian .... would you please help me & say how can i find xred ?? king regards, hamideh

hi raff
do U mean psp by fhi suffix ????
SO I can say YES OF COURSE in the answer of your question .
but you have to be carefully about choosing the psp ?
you can find different out put data in response to different psp .
best regards,
hamideh .

hi i want to plot the Graphene band Structure ,my job run successfully but the result is not good i think i didn't understand the meaning of acell very well it is my input file #Graphen tention ndtset 2 kptopt1 1 nshiftk1 1 shiftk1 0.0 0.0 0.5 ngkpt1 10 10 10 prtden1 1 toldfe1 1.0d-6 iscf2 -2 getden...

hi , in general i can say that .... there isn't any difference between the psp that you download & psp for test in abinit . file both of theme are true and usually don't lead to error if U have an error i think it is related to your input file . if there is your psp among psp for test you can us...

dear friends i'm working on a graphene layer i want to relex & plot band structure the code reads my input file but can not read pseudopotential. i think i can not find a best pseudopotential for my job would you please help me that how can i choose a best pseudopotential? I mean ... how can i u...

Hi Rob , first >>> thank's for your help .... second >>> I think , there is some differece between atomic relaxation & optimization . " optcell " means : optimize the CELL SHAPE and DIMENTIONS is it possible to relax atomic position by ionmov = 0 ??? I don't think so ...... I mean : io...

hi , I want to relax a Graphene layer , but i dont know all the relaxation variable completely , i want to know how can i relax atomic position . i couldn't find any relaxation example in abinit site or other sites would you please help me & introduce some simple example about relaxation in abin...