ABINIT Discussion Forums

Greetings everyone, I would like to initialize tio2 which has the rutile structure. I am aware of two different ways to initialize the geometry of rutile. The first goes like this: brvltt -1 natom 6 natrd 2 spgroup 136 ntypat 2 typat 1 2 acell 4.59373 4.59373 2.95812 Angstrom angdeg 90 90 90 xred 0....

Dear All, I would like to ask if it's possible to perform a calculation with self-interaction corrected energies? If it is, how may I do so? My guess is that we initialize the spin polarization variables such as nsppol, nspden, spinat and nspinor together with the commonly know lsda-sic functionals ...

Hi I was wondering if anyone has performed a non-collinear magnetism calculation, meaning using nspinor=2 in a GW calculation. I have obtained the *DEN and the *KSS file but when I want to perform a screening calculation it asks me to add the terms usewvl 1 iscf 2 icoulomb 1 If I'm not mistaken usew...

I've added the term fftgw 11 as used in

gwdp/Input/tv5_63.in
gwdp/Input/tv5_68.in

and the error disappeared.

Here is the log file and subsequent error for gwpara 2 [Utarid:12955] *** Process received signal *** [Utarid:12955] Signal: Segmentation fault (11) [Utarid:12955] Signal code: Address not mapped (1) [Utarid:12955] Failing at address: 0xc27dd008 [Utarid:12955] [ 0] [0xbb840c] [Utarid:12955] [ 1] abi...

Hi, I'm trying to perform a screening calculation for nio as given in my file "gwscreening.in". I have previously obtained the DEN and KSS files from an SCF and non-SCF calculations as given in "gwscf.in" and "gwnscf.in" respectively. For some insight, If run on just on...

Hi Alain, You were right. I changed paral_kgb=0 and chose the number of nodes as a factor of the k-points and everthing works great. I have to admit that i exited the parallel tutorial after i thought that paral_kgb=-n will recommend the parallel variables for you in the same way that prtkpt 1 will ...

Hi, I'm trying to relax zinc in bulk on an 11 node cluster. I have included the input file (zn.in). After it relaxes, I am given the error ----iterations are completed or convergence reached---- -P-0000 wffopen.F90:165:WffOpen -P-0000 MPI_ERR_IO: input/output error -P-0000 -P-0000 leave_new : decisi...

Hi, I was wondering if someone can teach me why ABINIT obtained 9 columns and 4 rows of values in the output below. I would also be grateful if you can teach me how ABINIT obtained those values. I know it's got something to do with the oscillator matrix elements and possibly the eigenvaalues from th...

Ahh, how careless of me. Thanks jolafc..

Hi, I'm trying to obtain the band diagram of ZnO in a wurtzite structure. I've just modified tutorial 3.5 and added some details on the structure as per my input file below. Unfortunately what is returned is the error : At line 198 of file ioarr.F90 (unit = 9, file = 'p��') Fortran runtime error: Fi...