ABINIT Discussion Forums

Dear Maxim,
Thank you so much indeed for your help. The warning has vanished as I took your advice. It is now running without any problem. By the way its not a supercell.
Regards,
Maryam

I forgot to say that the code stops with tihis error: chkpawovlp : ERROR - PAW SPHERES ARE OVERLAPPING ! Distance between atoms 7 and 33 is : 1.78461 PAW radius of the sphere around atom 7 is: 1.90454 PAW radius of the sphere around atom 33 is: 1.90454 This leads to a (voluminal) overlap ratio of 34...

This is the output file.

Dear Maxim,
I tried Si_ps.abinit.paw for psp but I have no idea for ixc. The warning did not disapeared. Would you please check the new input file?
Thanks a lot.
Regards,
Maryam

Dear Maxim,
I removed nband and ran it, but the same warning occurred, abinit set its own nband to 100. Then, I ran it with nband 100.
This is the out put file (log file).
Thank you very much indeed for your time.
Warm regards,
Maryam

Dear Maxim, Thank you very much for your help. I took your advice and changed the input variables. By the way, I have choosen 14-Si.nlcc.UPF for pseudopotential. But in output these warnings and comments appeared. WARNING - These should obey zval-nelect_occ=charge to better than 0.10E-10 Action : ch...

Dear all users, I have a difficulty in relaxation of 47 atoms of Si. Below is the input file that I give. #Unit cell definition acell. (xred is in angstrom). How can I modify the input file to run it without any comments , warning or errors and what should I do to lessen the time taken for running r...

Dear Maxim, Thank you so much for your help I will get back to the structral relaxation after correction but I have another problem with SCF density computation a non-SCF band structure calculation.The code stops following this error message below rwwf.F90:579:ERROR Reading option of rwwf. Trying to...

Dear Maxim, I`m trying to do a structural relaxation but the code stops with the following error message about k-point: berryphase_new : BUG - For k-point # 3, the determinant of the overlap matrix is found to be 0. Action : contact ABINIT group. And in the log file this warning was shown: WARNING -...

Dear all, I`m trying to do a structural relaxation but the code stops with the following error message about k-point: berryphase_new : BUG - For k-point # 3, the determinant of the overlap matrix is found to be 0. Action : contact ABINIT group. and in the log file this warning was shown: WARNING - T...

Dear all, I came across the error below when I was trying to caculate the relaxation: At line 209 of file ioarr.F90 (unit = 9, file = '') Fortran runtime error: File 'reli_DS11_DEN' does not exist The input file was under these conditions: ecut 60 ecutsm 0.5 dilatmx 1.05 kptopt 1 ngkpt 6 6 6 nshiftk...