ABINIT Discussion Forums

Dear all, I have a problem in the nonlinear response calculation. The input file is show below. # Linear and nonlinear response calculation # Perturbations: electric fields & atomic displacements # (M. Veithen, 21.4.2005) #Definition of lattice parameters #******************************** acell ...

Hello, You can restart from dataset 4 by setting ndtset 2 jdtset 4 5 (meaning, there are two datasets and their numbers are 4 and 5) but you cannot restart dataset 4 where it stopped. David David, Thanks for your advice. I know the way you said. I want to know how to restart dataset4 from where it ...

hello, I have run a job about computation of non-linear optical susceptibilities for two months, unfortunately, the job was killed by my careless manager. The job was stopped in DATASET4, and most job of this DATASET has been completed. If I want to continue the job from the end of DATASET4 , how to...

Hi Mazuju, No need to throw the baby out with the bath water. Download http://archives.abinit.org/plugins/atompaw-3.0.1.tar.gz "by hand" - for example with wget - and copy it into ~/.abinit/tarballs/ If all the rest goes well, you'll finish with a cute Atompaw generator. Or go back to htt...

The easiest for now is to disable AtomPAW: ../configure --with-dft-flavor="bigdft+libxc+wannier90" Please also note that GCC 4.1 is a lttile bit oldish and might not be able to compile Abinit. I suggest you to install a newer version. 4.5 is performing very well. Hi, pouillon Yes ,you are...

hi, I have some trouble compiling ABINIT 6.6.1 in X86-64 . Compiler: gnu 4.1 ; Mpich version: openmpi 1.4 ; System: redhat Before configuring, I download all the Plug-ins needed for ABINIT6.6, and put them in the directory of "~/.abinit/tarballs/". These Plug-ins are atompaw-3.0.tar.gz, bi...

Hi,
It means to copy tgw1_2o_DS2_KSS to tgw1_3o_DS1_KSS and tgw1_2o_DS3_SCR to tgw1_3o_DS1_SCR when you come to section 3. Because in tgw1_3.in file, you can find :
getkss 1
getscr 1

MJ

denny wrote:reply question 2：using the GW calculation to estimate the true band gap.

Thank you for your advice.

Dear colleagues Is there anyone who have used Abinit to compute nonlinear optical properties, especially second harmonic generation? I have two questions. 1, In the Optic output files, I can only find the smallest frequency nonlinear optical coefficients but not the zero frequency. How to get zero f...

The simple but very approximate way is to use the Virtual Crystal Approximation: see input variable mixalch and related variables. I think this approach is only allowed in abinit with norm-conserving pseudopotentials, not with PAW. The more "realistic" approach but more time-consuming is ...

Hi,

In compound ABC, A atoms and B atoms are at the same position, and half occupied.
How to write the position information in input file?

Best，
Ma ZJ

Hi, Are you sure that you are really running out of RAM (memory) ? Your input file seems to run fine on my machine (with 2GB of RAM) until it feels my partition (after the beginning of dataset 4). The wave function files use 35 GB each... Maybe, during the run, you could remove wave function file t...

I am running abinit 6.0.4 on an x86_64_gnu_4.1 eight-core 16gb machine, compiled with mpirun, and everything works well for small systems, and recently I am following the tutorial to calculate the linear and non-linear optic properties of GaAs crystal. When I set ngkpt to be 24*24*24, ecut 30, the j...

hi, I have trouble compiling ABINIT 6.0.4 in X86-64 in parallel . my compiler: gnu 4.1 ; mpich version: openmpi 1.4 ; system: redhat configure: $ ../configure FC=f95 --enable-mpi="yes" --prefix=/home/jghe/abinit --disable-all-plugins $ make configure.log: ==================================...

aslopis wrote:The problem appears to have been resolved now, our sys admin has managed to install Abinit 6.03. Thanks for your time and interest.

Thanks,
Anton

I had the same problems. could you tell me how to solve the problems.
Thank you very much

Zj Ma