Search found 34 matches

by jolafc
Mon Nov 17, 2014 3:00 pm
Forum: Bazaar repositories and branches
Topic: Problems in 7.11.3 [SOLVED]
Replies: 9
Views: 12263

Re: Problems in 7.11.3 [SOLVED]

I just modified the problematic file along with all GWLS related files so that the maximum line length is now 130 chars; which should ensure that a similar problem does not happen again. Here is my branch, if you want to try that :

[url]forge.abinit.org/abinit/jolafc/7.11.3-private/[/url]
by jolafc
Fri Jan 18, 2013 11:25 pm
Forum: Ground state
Topic: failure in reading previous WFK
Replies: 2
Views: 1760

Re: failure in reading previous WFK

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 !! (.....
by jolafc
Mon Aug 06, 2012 8:40 pm
Forum: Input file
Topic: question
Replies: 2
Views: 1345

Re: question

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 ?
by jolafc
Tue Jul 24, 2012 5:09 pm
Forum: Input file
Topic: Fortran runtime error. Density file does not exist.
Replies: 2
Views: 1529

Re: Fortran runtime error. Density file does not exist.

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...
by jolafc
Mon Jan 09, 2012 8:08 pm
Forum: Input file
Topic: help to correct input file
Replies: 18
Views: 5451

Re: help to correct input file

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...
by jolafc
Tue Jan 03, 2012 10:18 pm
Forum: Input file
Topic: help to correct input file
Replies: 18
Views: 5451

Re: help to correct input file

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...
by jolafc
Sun Jan 01, 2012 10:13 pm
Forum: Input file
Topic: help to correct input file
Replies: 18
Views: 5451

Re: help to correct input file

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 ...
by jolafc
Mon Dec 19, 2011 7:42 pm
Forum: Input file
Topic: [answered] Output files very large
Replies: 3
Views: 946

Re: Output files very large

Hi,

Did you use :

Code: Select all

prtwf 0

Could you post your input file?

Jonathan
by jolafc
Mon Dec 19, 2011 7:35 pm
Forum: Input file
Topic: SOLVED:Error in the input file for bandstructure calculation
Replies: 3
Views: 1224

Re: Error in the input file for bandstructure calculation

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
by jolafc
Tue Dec 06, 2011 5:20 pm
Forum: Input file
Topic: [solved] The result not converge
Replies: 13
Views: 3058

Re: The result not converge

Good luck with your calculations, then!

Jonathan
by jolafc
Thu Dec 01, 2011 7:12 pm
Forum: Input file
Topic: [solved] The result not converge
Replies: 13
Views: 3058

Re: The result not converge

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...
by jolafc
Mon Nov 28, 2011 6:16 pm
Forum: Input file
Topic: [solved] The result not converge
Replies: 13
Views: 3058

Re: The result not converge

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...
by jolafc
Thu Nov 24, 2011 6:55 pm
Forum: Input file
Topic: [solved] The result not converge
Replies: 13
Views: 3058

Re: The result not converge

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
by jolafc
Thu Nov 24, 2011 6:47 pm
Forum: Input file
Topic: [answered] How to check the crystal structure in abinit
Replies: 1
Views: 1627

Re: How to check the crystal structure in abinit

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...
by jolafc
Fri Oct 28, 2011 4:26 pm
Forum: Input file
Topic: DOS calculation of NiO using LDA (without PAW)
Replies: 2
Views: 1252

Re: DOS calculation of NiO using LDA (without PAW)

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 ...
by jolafc
Wed Oct 26, 2011 5:55 pm
Forum: Input file
Topic: Maintaining a designated space group for a relaxation
Replies: 2
Views: 1075

Re: Maintaining a designated space group for a relaxation

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...
by jolafc
Wed Oct 19, 2011 6:01 pm
Forum: Input file
Topic: Input file for cubic fcc crystal structure
Replies: 10
Views: 7073

Re: Input file for cubic fcc crystal structure

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...
by jolafc
Sun Oct 16, 2011 10:03 pm
Forum: Input file
Topic: ERROR:check the correspondence b/w natom+vacnum on one side
Replies: 1
Views: 1511

Re: ERROR:check the correspondence b/w natom+vacnum on one s

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
by jolafc
Sun Oct 16, 2011 9:19 pm
Forum: Input file
Topic: occeig error?
Replies: 3
Views: 1737

Re: occeig error?

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...
by jolafc
Sun Oct 16, 2011 8:35 pm
Forum: Input file
Topic: spin-orbit calculation
Replies: 6
Views: 2662

Re: spin-orbit calculation

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...
by jolafc
Thu Oct 13, 2011 7:05 pm
Forum: Input file
Topic: Band Structure of Graphene
Replies: 4
Views: 4995

Re: Band Structure of Graphene

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...
by jolafc
Thu Oct 13, 2011 6:52 pm
Forum: Input file
Topic: band structure of Graphene nanoribbon
Replies: 1
Views: 1140

Re: band structure of Graphene nanoribbon

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...
by jolafc
Thu Oct 13, 2011 6:36 pm
Forum: Input file
Topic: Input file for cubic fcc crystal structure
Replies: 10
Views: 7073

Re: Input file for cubic fcc crystal structure

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...
by jolafc
Tue Sep 27, 2011 3:24 pm
Forum: Input file
Topic: Input file for cubic fcc crystal structure
Replies: 10
Views: 7073

Re: Input file for cubic fcc crystal structure

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.
by jolafc
Thu Sep 22, 2011 4:53 am
Forum: Input file
Topic: Input file for cubic fcc crystal structure
Replies: 10
Views: 7073

Re: Input file for cubic fcc crystal structure

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...