ABINIT Discussion Forums

Hello! I already fixed the problem of "structure/force" convergence. Therefore I used ionmov 1 before and took the structure parameter after a few steps were it seemed to congregate (but very slow). Afterwards I turned on damping (vis=20) and did the same. Finally I tried it again with ion...

Hello, I recently opened a topic about how to calculate the DOS of PE (polyethylene) -> Link: http://forum.abinit.org/viewtopic.php?f=8&t=3188 This I could already succelsfully simulate with Abinint. Now i tried the same with PVA, but it failed. I think it is because of the asymmetry of the mono...

Hello, I am sill at the problem of calculating the DOS for polypropylene. How I proceeded so far: I defined the Cell and ran a relaxation like: #determine of latice parameters #optcell 0 (to not get a sigle molecule but a 1D periodic polymer) #ionmov 2 #ntime 10 #dilatmx 1.1 My new Cell definition a...

Thx a lot! 1. The I chose this acell because I want to investigate Polyethylene and not a single molecule. I don't know a other way to get a periodic molecule. The overlapping i get for the diamond structure. (I will try the relaxation for this problem! thx) 2. For the polypropylene I don t know how...

Hello, the use of the xyzfile did not work, so I typed in the atomic position by hand: xangst 0.000000 0.000000 0.000000 0.000000 1.783395 1.783395 1.783395 1.783395 0.000000 1.783395 0.000000 1.783395 2.675093 0.891698 2.675093 0.891698 0.891698 0.891698 0.891698 2.675093 2.675093 2.675093 2.675093...

Thx for the hint! I can not really find an input file. I now try to use xyzfile for the tutorial PAW1_4: So i created the diamond structure in VESTA and saved it as xyz file. Now i want to replace this: #Cell and atoms definition acell 3*3.567 angstrom rprim 0.0 1/2 1/2 1/2 0.0 1/2 1/2 1/2 0.0 ntypa...

Hello, I am very new and very alone in the topic of DFT. Usually I am doing XPS measurements, but now I want to calculate the DOS of Polymers (beginning with PP and goal is PA6) using Abinit and than compare it with the XPS spectra (valence band) by convolve it with the correct Voigt-profile. I alre...

I didn't saw the in files in the tutorial directory. The solution is already implemented in the file there. ndtset 21 # 21 datasets xcart: -0.5 0.0 0.0 # The starting values of the 0.5 0.0 0.0 # atomic coordinates xcart+ -0.025 0.0 0.0 # The increment of xcart from one dataset to the other 0.025 0.0...

Hello, plz. don`t hit me, but I don't know where I should open this trad. I have Problems with tutorial 1.2, where I should vary the distance from 1..2 bohr. Hence vary xcart. I don't know if I already made a mistake in filenames or storage past. I crated a new Work1_2 in Work and copied the files: ...

It works!! I tried in once more like before (following the README and avoid path Macintosh HD) and in works know.
thx very much for the help and sry for my disqualification
BR maths

Thx for your answer! But it didn't work: matthiaskehrer:build$ make mj4 make: *** No rule to make target `mj4'. Stop. after matthiaskehrer:abinit-7.10.5$ cd build/ matthiaskehrer:build$ ../configure FC=gfortran CC=clang FCFLAGS_EXTRA="-ffree-li make distclean make mj4 I didn't really get your o...

I entered abinit now threw /Benutzer/matthiaskehrer/abinit/abinit-7.10.5 There is no space in the path. make looked good but make test_fast failed again in /Benutzer/matthiaskehrer/abinit/abinit-7.10.5/src/98_main (seems there is no such file/directory) Result of matthiaskehrer:tests$ ./runtests.py ...

If I understand the README right, i have to type: user:~$ tar -xzf Downloads/abinit-7.10.5.tar user:~$ cd abinit-7.10.5/ user:~$ mkdir build && cd build user:~$ ../configure FC=gfortran CC=clang FCFLAGS_EXTRA="-ffree-line-length-none" user:~$ make mj4 also tried it with simple make...

I tried it know with option 3- COMPILING ABINIT BY YOURSELF under MacOSX:

There I fail at the point
* Create a working directory:
cd abinit_src_dir
mkdir build && cd build
where schuld I type in cd abinit_src_dir (such a directory does not exist!!??)
argh!

plz help!
mthx

Hi,
I Found the same in web see link above! I tried it with homebrew but I can't find main directory ....as mentioned
It's frustrating me arrr
Bg lg

New status! I again installed de fortran g77 compiler. I dragged the abinit-xxx directory into Applications. Via terminal I (created a temp) mkdir temp, where I plugged in ../configure. After it was done, I typed make and it showed: ===================================================================...

Hi, I can not fined a README.MacOSX file in abinit-7.10.4!? I followed the instruction on the web page. I tried also to create a tmp directory and ../configure and then it installed I think, but make test_fast didn`t work then I deleted it and cofigurate it new and now I am again not able to install...

Hello, I try to install abinit on my mac for two days without success . I can easily ./configure. After its done --You may now type "make" to build ABINIT.-- appears, but if I type make. the following ERROR massage appears: /Applications/Xcode.app/Contents/Developer/usr/bin/make all-recurs...