ABINIT Discussion Forums

Hi, Sadly, it is not possible to restart a calculation from a density, potential or wavefunction file that was obtained using a different cutoff. More precisely (this is a comment extracted directly form the relevant part of the code, e.g. the subroutine hdr_check) : !!****f* ABINIT/hdr_check !! (.....

It would be quite hepful for us if you gave additional information on your problem. For instance, where did you download the sources files for abinit (the exact URL) ? What program did you run to uncompress the .tar.gz file containing abinit ? And which operating system do you use ?

Hi, It is a simple error in your input file : you forgot to append the number of the dateset to some variables : shiftk 3.0 3.0 2.0 3.0 3.0 2.0 toldfe 1.0d-6 iscf -2 should become shiftk1 3.0 3.0 2.0 3.0 3.0 2.0 toldfe1 1.0d-6 iscf2 -2 It is the last keyword (iscf -2) that made abinit think it requi...

Hi, For abinit to generate all the atomic coordinates in the primitive cell from the irreducible set, you need to put natom 44 natrd 7 and not natom 7 Now, I realize you have only 42 atoms in your cell. Only, abinit finds 44 from your 7 positions and spacce group 176. I also see only 42 atoms when c...

Hi, What abinit complains about is that the numbers in your rprim aren't precisely enough respecting the symmetries of your space group (spgroup 172). You need to put more significant digits so that the first and second vectors in rprim have the same norm. Four your given values, we have : 9.4307230...

Hi, There is also 2 errors with acell : acell 9.430723*2 6.917214 Angstr should be : acell 2*9.430723 6.917214 angstrom Given your error message, you probably have corrected already 9.430723*2 into 2*9.430723, but writing Angstr instead of angstrom will cause the code to fail to recognise the units ...

Hi,

Did you use :

Could you post your input file?

Jonathan

Hi,

Solving your problem would require knowing why Abinit didn't properly run the second part of your calculation. In order to help you with this, I would need you to post you .out (or .log) file on the forum.

Jonathan

Good luck with your calculations, then!

Jonathan

Yes, I've seen that kind of behavior before. To begin with, I notice you don't define explicitely the tolerance you want on the forces at the end of the relaxation (tolmxf). That's not the source of your current problem, since the default value of 5.0d-5 is reasonable, but you should write it down i...

Hi Paul, I see you use dilatmx 1.1 ecutsm 0.5 in your input file while you don't do any optimization of the primitive cell (optcell not present). I commented those, but they shouldn't be the source of the problem. I successfully made a few steps that converged fast: bouboule:2011_11 jonathan$ grep E...

Hi Paul,

There could be several things at fault in the parameters. To properly diagnose the problem, it would be very useful if you posted your .log file. Then, I could suggest relevant solutions.

Jonathan

Hi samabdel, Visualizing a structure is unfortunately not yet built-in in abinit. Therefore, to visualise a crystal structure, there are 3 steps you have to do and some require you to install extra software. First, run your calculation a short time (about 10 s) to allow abinit to produce an .out fil...

Hi, If you modified the tldau_3.in file as you stated, I assume you obtained this .in : #Spin nsppol 1 nspden 2 nspinor 1 spinat 0 0 1 0 0 -1 0 0 0 0 0 0 #Parameters nstep 50 ecut 15 pawecutdg 30 iscf 17 toldfe 1.0d-5 nband 40 occopt 1 #tsmear 300 K #Structural parameters natom 4 ntypat 2 typat 1 1 ...

Hi, By symmetry, the forces are supposed to keep your structure in the same space group throughout relaxation. However, the numerical errors can add up to a level where Abinit breaks the symmetry of your structure during relaxation. To help prevent this, it is useful to input coordinates using fract...

Hi! First, don't blindly copy my corrections to your input file. I just saw that I wrote 0.25 0 0.5#te for one of the Te atom, while the real coordinates are 0.25 0 0.25#te Also, I don't understand what you mean by "what does the gap between two purple coloured atoms show"... Maybe you cou...

Hi,

About your first question, the natom keyword is explained in your context at the 7th post (written on october 13) of the tread http://forum.abinit.org/viewtopic.php?f=8&t=1322. The natrd keyword just counts the number of coordinates supplied in xred.

Jonathan

Hi, It might be that LDA (ixc 3) finds your material metallic. However, values of occopt others than 1 aren't allowed with berryopt -2, meaning that your system HAS to be semiconducting if your are to carry out your calculation. First, could you check the eigenvalues of your system resulting from th...

Hi, Your error comes from the fact that istwfk must be an array of the same length as your number of k-points (as mentioned in the help for that keyword : http://www.abinit.org/documentation/helpfiles/for-v6.8/input_variables/vardev.html#istwfk ). Therefore, you should use in your calculation (assum...

Hi, There is nothing wrong with your input file. In abinit, the 2 bands highest in energy are not as well converged as the others. If you want all of the bands in your band structure to look nice, calculate at least 2 more bands in your abinit calculations than you display in your final band structu...

Hi, The first hint to your problem is the error message : inarray : An error occurred reading data for keyword " KPTBOUNDS2", looking for 12 array elements. It means the code seeks to read 12 floats from kptbounds2, yet you provide only 9: kptbounds2 1/2 0 0 # K point 0 0 0 # gamma point 1...

Here is a diff showing how to correct your input : diff s23.bak s23.in 5c5 < rprim 0.5 0 0 0 0.5 0 0 0 0.5 --- > rprim 1 0 0 0 1 0 0 0 1 Since you translate your atoms by 5.68 bohr, your supercell HAS to be 2*5.68 bohr big. And, your prim*acell vector must define your supercell, not your primitive c...

Hi Mukul.pu02,

It is difficult to address all of the different problems in one reply. If you could post your input file, the pseudopotentials you use and copy-paste the error message you get in your log file when you run your calculation, I would be pleased to help you.

Hi, It seems the geometry builder can be used to do just what you asked, sorry for the inaccuracy of my first reply. To create the supercell, you will need to define your rprim and acell according to the supercell you want. In my case, I want the 2*2*2 supercell of a simple cubic crystal of periodic...

Hi, 1. what is the required command to generate supercell? There is no supercell specific command. If you have a simple cubic crystal, you would have : rprim 1 0 0 0 1 0 0 0 1 natom 1 typat 1 xred 0 0 0 Instad, if you use a 2*2*2 supercell with one vacancy, you'll have : rprim 2 0 0 0 2 0 0 0 2 nato...