ABINIT Discussion Forums

I can not really understand your concerns : Either the structure you input is really unstable and there is no reasons for Abinit to preserve it under structural optimisation ; or you used some wrong calculation parameters and you must correct them. A last possibility would be that the cristal struct...

Could it be that you should use a supercell : your cell with a substitute atom should be surrounded with 7 or 35 or (n^3-1)... cells without a substitute atom. The symmetry will still vanish but the concentration of substitute atom will diminish and thus its effect on the cristal structure.

Have you tried to use more k-point on the z direction ?

Hi, Are you sure that you are really running out of RAM (memory) ? Your input file seems to run fine on my machine (with 2GB of RAM) until it feels my partition (after the beginning of dataset 4). The wave function files use 35 GB each... Maybe, during the run, you could remove wave function file th...

In case no one could do it before september, I'll try to do it at that time.

The following migth not help but I notice that : - Your second k-mesh is much less converged than the first one (have a look at the values of kptrlen in the output). - You haven't tried any of the "classical" pseudopotentials. What about testing the HGH for instance. - If none of the above...

I'm not sure but I guess you used too few kpoints. What do you get using ngkpt 8 8 8 ?

My question is: Is "occopt 7" the correct choice to calculate hcp zinc and the zinc atom in a big box? Do I have to consider anything else when calculating the Zn atom in a big box? Hello, Just like most other "pure" calculation parameters (stuff that are not "physical"...

A few remarks : 1) It looks like the last sensible move from Broyden was step 5. So for next calculation you could start from there. 2) Have you checked that at each SCFcycle step you get a converged result ? Is it the case ? 3) In case you answer yes to 2) Try to improve your k-point sampling and/o...

Hi Yann,

I've almost never had a look to the build system but would it be difficult to test if a simple fortran program calling "getpid()" compile and then to choose whether the available getpid() shall be compiled or a dummy function returning 0 ?

regards

PMA

Yes in case your "jobs" meant processes : you send one job that splits into 4 processes ; each of those uses less than 2 GB of RAM.

1- If I'm not wrong, you are trying to relax your structure, that is find the most accurate cell parameters (rprim+xred) for your compound with respect to your calculation parameters (cutoff energy, kpt sampling, pseudo-potentials, etc). The algorithm you use for this is called Broyden. More or less...

Looks like something went wrong during the relaxation process.
- Is the total energy decreasing along the broyden steps ?
- Do the position of you atoms looks "sensible" at step 74 ?
- What happens if you try to restart your job from the cell parameters of step 74 ?

Hi, you need to use either rprim or angdeg. from : http://www.abinit.org/documentation/helpfiles/for-v6.2/input_variables/varbas.html#angdeg Gives the angles between directions of primitive vectors of the unit cell (in degrees), as an alternative to the input array rprim . Will be used to set up rpr...

The only "sensible" explanation I can guess for such a behavior is that you always round Abinit suggestion to a slightly greater number. Could it be the case ? What happens if you try a value of ecut slightly lower than what is suggested by Abinit ?

Hi, There is actually nothing special about the virtual memory. It's just referring to the RAM + swap space. Have you tried to monitor your memory usage on various node (using top or a system monitoring tool). It could be interesting to see if Abinit really launches a single job on each node (for in...

Are you sure the structure you input is correct and you calculation parameters (kpt and ecut) are converged enough ?

Would you be satisfied with some kind of "dryrun" option (in the input file) that would make Abinit parse the input file, print out its usual output after analysis and escape ? In the case you answer yes, would you be interested in implemented that ? Or would you like prefer someone else t...

Hi, First, I guess ou already know that the error you encounter is most likely coming from the compiling tools you use. I also guess that you have tried various level of optimization of the binary code to try to circumvent your problem ? Here follows a possible way to get out of your problem : Do yo...

Unfortunately (correct me if I'm wrong) fortran codes don't stand input line options. One would have to write an explicit C main function to handle an input line option. Yet, fortunately, Abinit always output in its own systematic way every input data given to him. Can't you try to directly parse th...