ABINIT Discussion Forums

Dear all, i am try to do a wannier90 calculation with abinit8.10.3 using hgh potential and with SOC effect(nspinor=2). Attached are .in and .win files. The data set 1 is OK. But when I run the data set 2, I got an error, the message in the .werr file says "param_get_projections: spin is defined but ...

Dear All,
Is it possible to do a fat band calculation with HGH pseudopotential? like the attached file.
I found PAW is ok for this purpose. But I have to use HGH in order to simulate alloy with mixalch.
Thanks in advance.

Hello all,
I am doing a calculation with mbjlda method on a slab model, but after several hundred scf cycles, the energy is still not converged. Are there any skill to accelerate the converge process? Thanks.

Hello all, I have extracted wavefunction coefficient cg and k grid in a sphere kg from WF generated by abinit, I want use these data to rebuild wavefunction phi(k,r). In the calculation the "nspinor" is 2. I find for each plane wave there are four elements of cg for it. I am wondering how ...

Thanks for your help very much.

When I try to download 7.4.3 abinit for linux system by clicking "Static x86_64 / Parallel version (SMP only) " I got this message "The requested URL /abinit-7.4.3_x86_64_linux_gnu4.5.bz2 was not found on this server." Is there anyone can fix it? Many thanks.

Hello all, In my PAW calculation I want to tune the spin-orbit coupling (SOC) effect from 0% (nonrelativistic) to 100%(relativistic) gradually. How can I realize this goal? I have read the tutorial of abinit about PAW calculation, I guess I have to modify the atompaw code to change the ratio of SOC...

Hello all,
I want to calculate megnetic system with spin-obital coupling(SOC) effect, can abinit calculate such a system? How should I set the key related input variables.
Thanks for your help.

Hi jmb,

Thanks a lot. It is really helpful.

Best regards,

zjuer

Dear all,
Is there anyone can do me a favor to post a compiled abinit 6.12.3 for linux 64bit system? I always cannot compile it successfully. Many thanks.

Best,

zjuer

Hello all,

I want to optimize the structure (cell and atomic positions)of Sb2Se3 with symmetry constraint,space group is R-3M (166), then what kind of input keywords should I use to keep symmetry during optimization? Thanks in advance.

zjuer

Hello all,

I found the the Fermi energies from SCF, Fermi surface, DOS calculation are a bit different. Then my question is Why all the Fermi energies are not identical for the same system, which one should I use? Thanks a lot.

Zjuer

Hello there,
I want to tune the spin orbital couping strength in heavy atom, How can I realize this purpose? Thanks.

Zjuer

Hello all, I have some questions about potential of abinit. I calculated the potential of a slab model with prtpot,prtvha,prtvhxc,prtvxc. But I found that the total potential is not zero in vacuum space. The total potential value changes in vacuum space for different systems. I have two questions: H...

Hello all,
Is there anyone know that whether the Abinit6.6.3 support the Intel new AVX instruction or not? Thanks.

zjuer

Hello there,
I want to use abinit to calculate energy barrier of chemical reaction, but I can't find a proper example input file as a model in the abinit share fold, so could anyone give me some suggestions, such as what keywords should I use or the calculation process? Thanks in advance.

Hello all, I am optimizing Bi2Te3 Slab with abinit, 5 atoms are free to adjust their position while the rest are fixed. The process is really slow. I choose the parameter like this: ionmov 2 getwfk -1 toldff 5d-7 tolmxf 5d-5 Anyone has ideal about how to accelerate convergence by proper input keywor...

Hello all,
Are there any input variables to specifiy the amount of charges of a charged unit cell? For example, I want to calculate the energy level of O2- anion in a supercell, then how can I define its valence -2? Thanks in advance.

Hello Alain,
Thanks your suggestion. It work fine up to now.

Best,

Zjuer

Hello Zjuer, Look in config.log ... configure:34043: using tarball repository /home/pc/.abinit/tarballs configure:34055: WARNING: no 'patch' command available configure:34058: WARNING: disabling BigDFT (requires patch) configure:34063: WARNING: disabling Wannier90 (requires patch) Same story for yo...

Hello Alain,
I attached my config.log ,could you have a look to see what's the problem with it? Thank you.

Best,

zjuer

pouillon wrote:Try to configure with the following option:

Code: Select all

../configure --with-dft-flavor="libxc+wannier90"

Hello pouillon,
I also compiled abinit662 following your suggestion, but it still not succeed.

Hello Alain,
I have recompiled abinit662. but there is no bigdft_api.mod exist. Last time I also encountered the same problem and I tried to cope a bigdft_api.mod from other machine, but it didn't work as well. I don't know what's the problem is? Do you have any idea? Thanks

Best regards,

Zjuer

Hello, when I install 6.6.2 on my computer, there are some errors show up. Could anyone help me out? Thanks. Making all in 10_defs make[3]: Entering directory `/home/pc/Downloads/abinit-6.6.2/src/10_defs' /usr/lib64/openmpi/bin/mpif90 -m64 -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/inc...

Thank you for your enlightening suggestions.