Search found 42 matches

by zjuer
Tue Sep 01, 2020 4:33 pm
Forum: Input file
Topic: a question about Wannier90 function
Replies: 0
Views: 85

a question about Wannier90 function

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 ...
by zjuer
Wed Jul 22, 2020 6:47 am
Forum: Input file
Topic: Fat band calculation with HGH
Replies: 1
Views: 200

Fat band calculation with HGH

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.
ss.jpg
by zjuer
Mon Jun 01, 2015 12:45 pm
Forum: GW
Topic: about mbjlda calculation
Replies: 0
Views: 1120

about mbjlda calculation

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.
by zjuer
Wed Sep 10, 2014 3:23 am
Forum: Post-processing Tools
Topic: Abinit wavefunction
Replies: 0
Views: 1192

Abinit wavefunction

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 ...
by zjuer
Tue Oct 29, 2013 2:53 pm
Forum: Platform specific questions
Topic: Can not download linux version of 7.4.3 [SOLVED]
Replies: 2
Views: 1538

Re: Can not download linux version of 7.4.3 [SOLVED]

Thanks for your help very much.
by zjuer
Mon Oct 28, 2013 11:45 pm
Forum: Platform specific questions
Topic: Can not download linux version of 7.4.3 [SOLVED]
Replies: 2
Views: 1538

Can not download linux version of 7.4.3 [SOLVED]

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.
by zjuer
Sat Aug 17, 2013 5:51 am
Forum: Pseudopotentials and PAW datasets
Topic: tuning SOC in PAW calculation
Replies: 1
Views: 1442

tuning SOC in PAW calculation

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...
by zjuer
Wed Aug 07, 2013 1:17 pm
Forum: Input file
Topic: Can Abinit handle SOC+magnetic system?
Replies: 1
Views: 734

Can Abinit handle SOC+magnetic system?

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.
by zjuer
Fri Aug 03, 2012 7:29 am
Forum: Platform specific questions
Topic: compiled abinit 6.12.3 for linux 64bit [SOLVED]
Replies: 2
Views: 2421

Re: compiled abinit 6.12.3 for linux 64bit [SOLVED]

Hi jmb,

Thanks a lot. It is really helpful.

Best regards,

zjuer
by zjuer
Thu Aug 02, 2012 3:24 pm
Forum: Platform specific questions
Topic: compiled abinit 6.12.3 for linux 64bit [SOLVED]
Replies: 2
Views: 2421

compiled abinit 6.12.3 for linux 64bit [SOLVED]

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
by zjuer
Sat Oct 29, 2011 4:13 am
Forum: Input file
Topic: otimization with symmetry constraint
Replies: 0
Views: 600

otimization with symmetry constraint

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
by zjuer
Tue Aug 16, 2011 6:24 pm
Forum: Ground state
Topic: Fermi level
Replies: 2
Views: 1791

Fermi level

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
by zjuer
Fri Jul 29, 2011 11:38 pm
Forum: Pseudopotentials and PAW datasets
Topic: how to tune the strength of spin orbital coupling
Replies: 0
Views: 1075

how to tune the strength of spin orbital coupling

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

Zjuer
by zjuer
Fri Jul 29, 2011 6:07 pm
Forum: Pseudopotentials and PAW datasets
Topic: about potential
Replies: 0
Views: 1072

about potential

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...
by zjuer
Fri Jun 17, 2011 5:43 pm
Forum: Platform specific questions
Topic: about intel AVX
Replies: 2
Views: 2490

about intel AVX

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

zjuer
by zjuer
Mon May 23, 2011 10:04 pm
Forum: Input file
Topic: energy barrier of chemical reaction
Replies: 0
Views: 957

energy barrier of chemical reaction

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.
by zjuer
Thu Apr 14, 2011 5:07 pm
Forum: Ground state
Topic: optimization
Replies: 0
Views: 1005

optimization

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...
by zjuer
Wed Apr 13, 2011 11:17 pm
Forum: Input file
Topic: charged unit cell
Replies: 0
Views: 804

charged unit cell

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.
by zjuer
Sat Apr 09, 2011 1:58 am
Forum: Configuration
Topic: install 6.6.2
Replies: 11
Views: 3718

Re: install 6.6.2

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

Best,

Zjuer
by zjuer
Thu Apr 07, 2011 8:30 pm
Forum: Configuration
Topic: install 6.6.2
Replies: 11
Views: 3718

Re: install 6.6.2

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...
by zjuer
Thu Apr 07, 2011 2:41 pm
Forum: Configuration
Topic: install 6.6.2
Replies: 11
Views: 3718

Re: install 6.6.2

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

Best,

zjuer
by zjuer
Tue Apr 05, 2011 10:59 pm
Forum: Configuration
Topic: install 6.6.2
Replies: 11
Views: 3718

Re: install 6.6.2

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.
by zjuer
Tue Apr 05, 2011 6:06 pm
Forum: Configuration
Topic: install 6.6.2
Replies: 11
Views: 3718

Re: install 6.6.2

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
by zjuer
Mon Apr 04, 2011 8:41 pm
Forum: Configuration
Topic: install 6.6.2
Replies: 11
Views: 3718

install 6.6.2

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...
by zjuer
Wed Mar 30, 2011 4:20 am
Forum: Configuration
Topic: about video card acceleration
Replies: 2
Views: 1369

Re: about video card acceleration

Thank you for your enlightening suggestions.