ABINIT Discussion Forums

.Version 7.6.2 of ABINIT .(MPI version, prepared for a x86_64_linux_intel13.0 computer) I want to calculate a structure with space group 53 (D2h^7). Because the atom postions do not have enough precisions, I want to set "tolsym 1e-4" to correctly find the space group No. 53. However, abini...

Does anyone know this?

In the version 6.12.*, I can use cut3d to read wavefunction and write it to NetCDF .nc file. I find it a convenient format to be manipulated. However, when I use 7.0.4 version, cut3d says that: "NetCDF output is not available anymore" I want to know why this happens? Can NetCDF support com...

As far as I can see, the coefficients Cprj_k are already dimensioned correctly, but there is a commented section relating to the fourier transform from reiprocal to real space of the second spinor plane-wave component that would have to be uncommented and probably corrected with the right arrays al...

About the original problem, see the post http://forum.abinit.org/viewtopic.php?f=9&t=1620 . Now, I have modified the file 66_paw/pawmkaewf.F90 to make the output of AEWF work for nspinor=2. For nspinor=1 case, the addition of PAW on-site contribution is done by (only pseudo code): ur = ur + Cprj...

I need the all-electron wave functions (AEWF), so I use pawprtwf 1 to output it. It works all right for system without SOC, but not SOC cases. That is to say, pawprtwf 1 confilits with pawspnorb 1 ! I read the source file 66_paw/pawmkaewf.F90 and found that from line 729 ABI_ALLOCATE(ur,(2,n1*n2*n3)...

I have konwn that, wavefunctions stored in WFK file is the PSWF. If AEWF is wanted, "pawptrwf 1" should be used and then a xxxx_AE_WFK-etsf.nc file will be generated which is the AEWF. It should be noted that this AEWF is real space functions and can be read by NetCDF libs. However, pawprt...

I need the plane wave coefficients of the ground state Bloch wave functions. That is, psi_k(r) = u_k(r) exp(ik.r) where u_k(r) is the periodic part of the Bloch function psk_k(r) and u_k(r) = sum_G c(G) exp(iG.r) in which G are reciprocal vectors. What I need are the coefficients c(G). As I know, DF...