ABINIT Discussion Forums

Dear all, I have encountered some error when doing a GW calculation with the new abinit-6.6.1 using the paw formalism (working good for PW), I don't know if it is some problem with the build or what this is related to? rdqps: reading QP wavefunctions of the previous step looking for file Diamond_paw...

my question is that, at the first run of abinit + wannier, these blocks are needed. But there are saying, these blocks can be copied from the wannier90.nnkp file output after the initial abinit wannier run. it seems to be a paradox . These blocks are not necessary for the abinit + wannier run, just...

new_986 wrote:Hi...
This is my Files file:
tgw1_3.in
tgw1_3.out
tgw1i
tgw1o
tgw1
tgw1o_DS1_KSS
tgw1o_DS1_SCR
14si.pspnc
Nawzad

Hi,

Please remove the KSS and SCR filenames from the Files file. The reading of previous SCR and KSS are handled in the input-file via getscr and getkss variables.

Henrik

Hi again! I am still in doubt, about the functionality of paw+GW+wannier. I am now running with the new 6.4.2 version and have similar problems, or at least what I think. I am using the files for t03 in the wannier folder. When just running the test it works fine and give a good result. But when I j...

Thank you! Now it works.

I am trying to do a band structure calculation using PAW+GW+MLWF, but have run into some troubles. The PAW+GW calculation seems to go ok, and gives ok results for the gap at Gamma etc. But when I am trying to call the wannier plugin I always get (have tried several different methods and parameters f...

Dear all, I have also some problems with the compilation of abinit 6.4.1 using MPI. I don't know if anything have changed from 6.2.2 which I have compiled with out problems. I am using the suggested test.ac from above, and both configure and make works with out trouble. I am using OpenMPi 1.4.2 + In...

Hi, I haven't seen this problem before (I'm new to GW+Wannier, though). It might be due to the way you generate the KSS file. Is it possible to see your input file? Kind regards, Thanusit yes, it seems to have something to do with the KSS file and symmetries. I arrived at this error when I was exte...

Hello, I don't know if this is the right section of the forum, but when I have some problems with GW+wannier. The GW calculation goes fine, but when I want to use the results to make wannier functions something goes wrong. I think it is when abinit tries to read the generated QPS-file. I don't know ...

Actually I have solved the problem for me. I am not completely sure what the solution was, but I think linking with mkl instead of standard blas, lapack made the trick, still using gfortran as compiler.

Dear all, I have some problem with the Wannier90 plugin with abinit. When I try to run the tests/tutorials for Wannier90 the run stops and shows this in wannier90.wout Time to get kmesh 0.022 (sec) ERROR: unitarity of initial U nkp= 1 i= 1 j= 1 [u_matrix.transpose(u_matrix)]_ij= 1.040102 0.000000 Ex...