ABINIT Discussion Forums

Dear Eric and all Eric wrote : Sorry for the openmpi version, you have a version that is OK... Thank you for the update. Anyway, I did try building abinit-8.6.3 with openmpi-2.1.3. Still get the same failed test results of v67mbpt. For the screening calculations, the _SCR files of each q-point were ...

Dear Eric and all 1. Regarding the failed-test t19 of v67mbpt, I tried adding enable_optim="standard" in the config option. Runtest of v67mbpt with -n2 -j1 -t0 still failed with exactly the same result as before. I will try using a newer version of openmpi to see if that can help on the is...

Dear Eric and all Thank you for your reply. Among the 13 failed tests, there is one that is indeed related to GW calculation, v67mbpt_t19. A close look into the test report and as well as the output file t19.out, it appears that the test got the RPA energy in datatset#3 that is obviously inconsisten...

Dear all I would like to build Abinit-8.6.3 with gpu support(hoping to make the make the most of it). I have tried to build with the options found in the examples and template config.ac and as well as those in several forum posts. However, I am unable to get the right one that works properly for my ...

Dear all I have tried to carry out my gw calculation by following the procedure given in tutoparal/tmbt_x. There were four steps in the calculation: gs_DEN, WFK, srceening, and sigma. There was no problem in the first two steps. But in the screening part, in which I performed at one q-point at a tim...

Dear All I've tried to generate the input files for the Boltzrap code in the calculation using PAW, with Abinit 8.0.8b. I used the the input files from "tpaw1" as my study. I added to the input file a nscf calculation (dataset2) following a usual ground state scf (dataset1), at higher k-gr...

Dear Gmatteo

That works.

Thank you very much.
Thanusit

Dear Gmatteo Thank you for your reply. I tried the patch you suggested. This fixes the above error but a new one came up, as shown below. [thanusit@physics-clusters tmoldyn_01]$ python diag_moldyn_patched.py Traceback (most recent call last): File "diag_moldyn_patched.py", line 213, in <mo...

Dear All I performed the tutorial lesson on Molecular Dynamics, tmoldyn_01, with Abinit-8.0.7. The calculation was successfully completed but post processing of the MD results with diag_moldyn.py got the following error: ... [thanusit@physics-clusters tmoldyn_01]$ python diag_moldyn.py Vous n'avez p...

Dear all,

The crash appeared to be due to insufficient memory and imposing "gwmem 01" fixed the error.

Regards,
Thanusit

Thank you for the notice.

Best regards,
Thanusit.

Dear all I tried to perform self-consistent gw (scgw) calculation using optdriver:8 under abinit-7.6.4 (please see input.in file for details). I got the error message that the optdriver:8 is not allowed, as shown below (please see log-1.in for the full log details). --- !ERROR message: | Unknown val...

Dear all I have tried to calculate the GW band structure of half-metallic alloy Ga4P3Ti using abinit-7.6.4. I split the job into four separated runs: Gs density, WFK, SCR, and sigma calculations. With ngkpt=444 and ecut=16, all runs were completed. The input and log files for the completed sigma run...

Dear jmb Thank you for your suggestion. The flag enable_clib="yes" did fix the above error. However, make still got a hiccup with another error: ------------------------------------------------------------------------------------ ../../../abinit-7.6.3/src/98_main/mrgscr.F90:2313.15: if (is...

Dear all I'm trying to compile abinit-7.6.3 with the supporting levmar library on Rock_clusters-6.1.1/centos6.5/linux_x86_64. The compilers are as follows. $ gcc --version gcc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) $ gfortran --version GNU Fortran (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) $ mpicc --ver...

Dear Horacio and all

May I make a little update to my previous post?.
I've just found out that the script "diag_moldyn.py" appears to work find, provided that Python (>=2.7) and the required third party modules are properly installed.

Kind regards,
Thanusit

Dear Horacio Happy New Year to you too. Sorry for my late response. Firstly, I have to say that I've never been able to get the diag_moldyn.py script work. The above mentioned tool that works for me is Marco's code that was customized to suit my platform (Fedora13) and he (and his boss) kindly allow...

Dear all I'm not sure that the following procedure is a proper way to do, but it works for me. 1. Compile the math.f90 using f2py built on python2.6 (default python on my platform). The compile was completed, and I got a file "math.so" in ../appa/fortran. 2. Edit the header line of "a...

Dear all I'm trying to run the python script APPA, provided in abinit-7.4.1 package, for the analysis of Molecular Dynamics output files. To this, I've installed Python 2.7.5 at a user defined location (to avoid messing up with the default python2.6 of the fedora 13 platform), and the required 3rd-p...

Dear David Hope it's ok to append my question to this post. Following the above discussion, I've tried using the script with silicon and got the gw-interpolated band structure (*.bandstructure file) at the end. I noticed that the energies in the *.bandstructure file seems to be given in "Hartre...

Hi BAMGBOSE I'm not sure if you have solved this problem. This is what I've found out. The error is likely due to the layout of the input file is incorrect. I found that if we introduce a line spacing below any line of input variables, the error arises. So, I think this is also what it's meat by the...

Dear All

With nice help from Marco for providing his MD analysis tool, I am now able to study MD outputs from Abinit.

Best regards,
Thanusit

Hi Marco

It's very kind of you and your boss for proposing me your tool for studying MD in abinit. Since I haven't had your e-mail address, please let me give my e-mail address via this forum. Here it is: thanusit@kku.ac.th.

Kind regards,
Thanusit

Hello Marco Thank you for your reply. I'm new to MD and would like to educate myself with the MD tutorial provided in Abinit. So far I haven't yet been able to get the script work for my system. Before I overcome this problem, I'm thinking of extracting data (likely by hand) of a MD run from output ...

Hi Chem Sorry, I didn't get your point correctly. In performing qpscgw (abinit/test/wannier90/input/t03.in), there is a QPS file resulted from the 1st SCGW iteration. I think this might be the QPS file corresponding to the G0W0. I may be completely wrong about this but It may be worth having a look....