Re: [SIESTA-L] Pseudos for vdW functional?

Please, use PBE pseudos with vdW functionals. It is difficult to generate a vdW pseudo. Good luck, Peter El mié., 5 ago. 2020 22:00, D. Bennett escribió: > Hi all, > > I wanted to try out the van der Waals in siesta (DRSLL/DF1 by > Román-Pérez and Soler), but wasn't sure about what to use for

Re: [SIESTA-L] Ionization potential and electron affinities

Dear Koussai, You could you Delta SCF approach. SIESTA accepts NetCharge parameter. Best regards, Peter On Wed, May 29, 2019 at 10:02 PM Koussai LAZAAR wrote: > Dear Siesta users, > > How can I calculate ionization potential (vertical and adiabatic) and > electron > affinities (vertical an

Re: [SIESTA-L] Hamiltonian&hopping parameter

http://zerothi.github.io/sisl/docs/latest/index.html or https://github.com/cfm-mpc/pyscf On Wed, Mar 20, 2019 at 10:01 PM zhy wrote: > Dear All， >Can anyone know how to extract hamiltonian and matrices data from > HSX file and how to express the wave functions of atomic- orbital > ba

Re: [SIESTA-L] << SIESTA wavefunction -> Multiwfn >>

> > Unfortunately, this cannot be easily realized. AFAIK, Siesta employs > numerical basis set, however, to carry out wavefunction analysis in Multiwfn, > the wavefunction must be represented by Gaussian type functions (GTFs). > > Best regards, > > Tian > > > []'

Re: [SIESTA-L] << SIESTA wavefunction -> Multiwfn >>

http://sobereva.com/multiwfn/ It seems there are only Gaussian orbitals in the data files? No? On Wed, Aug 15, 2018 at 10:05 PM I. Camps wrote: > > Hello SIESTers, > > I was wondering if there is any tool that can convert the wavefunction file > obtained from SIESTA to a format recognized by Mul

Re: [SIESTA-L] Siesta as a package of Anaconda

in shared/? On Fri, Aug 3, 2018 at 9:26 AM, Peter Koval wrote: > Wau! I did not know this is possible... > > On Thu, Aug 2, 2018 at 5:19 PM, berna uyanık wrote: >> Hi, siesta users. >> I have installed siesta using Anaconda. My system is ubuntu 18.04. You >> should in

Re: [SIESTA-L] Siesta as a package of Anaconda

Wau! I did not know this is possible... On Thu, Aug 2, 2018 at 5:19 PM, berna uyanık wrote: > Hi, siesta users. > I have installed siesta using Anaconda. My system is ubuntu 18.04. You > should install Anaconda without sudo command otherwise installing siesta > breaks with permission denied error

Re: [SIESTA-L] MATEL: NQ too small for required cutoff.

Interesting. I found that increasing NQ was necessary for longer orbitals (sodium and lithium) which is a different reason to this post. However, the default value 1024 results in better quality of matrix elements in general. The point is that one has to be careful with this brittle NQ. Peter O

Re: [SIESTA-L] Parallel SIESTA: segmentation error depending on the number of atoms and cores.

Dear Dima, let me comment on this familiar sucking behaviour. Ifort is fast but it is known for crashing with larger sizes at some innocent places such as intrinsic reshape, transpose, or even copy commands... Using unlimited stack helps in some cases (ulimit -s unlimited in bash) You could try

Re: [SIESTA-L] optical gap

https://github.com/cfm-mpc/pyscf http://mbpt-domiprod.wikidot.com/ http://people.bordeaux.inria.fr/coulaud/Softwares/FAST/index.html There are a few options currently. Peter On Sat, Sep 30, 2017 at 10:00 PM, Koussai LAZAAR wrote: > Dear Siesta users, > > I would I would thank you if someone co

Re: [SIESTA-L] Pseudopotential and basis set for Ag

Dear Nicolas, we were using the pp for silver from this article by Rivero etal and found that the plasmonic resonance disappears. http://iopscience.iop.org/article/10.1088/0953-8984/28/21/214001/meta be careful. >From the other hand, the normal TM pp for GGA or LDA work well. Best regards, Pe

Re: [SIESTA-L] range of the basis function

Dear Toufik, the basis functions are generated on the fly based on pseudo-potentials. .psf files only contain pseudo-potentials and therefore there is no on information on the radial orbitals. However, after a calculation, the .ion files are generated. The orbital shapes are stored in these files

Re: [SIESTA-L] A note of warning regarding pseudopotentials for vdW-DFT calculations

In case of silver atom, the pseudos provided by Rivero etal give a screwed up TDDFT spectra (without plasmonic peak, which is easy to reproduce with PPs provided by icmab http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-intro.html) http://stacks.iop.org/0953-8984/28

Re: [SIESTA-L] ghost states with K.psf

Hello, I was also interested in that case (of potassium pseudo). It is possible to get it working with a custom PAO block from examples downloaded on the same page, but maybe somebody could explain how to make it work with default way of defining PAOs ? i.e. via EnergyShift parameter. Peter On T

Re: [SIESTA-L] How to open HSX file

wondering how to extract the data out from HSX file, which is a binary > one. > > Thanks. > > JK > -- Dr. Peter Koval inet: http://sites.google.com/site/kovalpeter/ phone: +34 943 01 8770

Re: [SIESTA-L] C60

f can't be run.I examined diferent > LatticeConstantes,NumberPulay,... . > how I can run my fdf when I change AtomicCoordinat? > please help me > tanks a lot -- Dr. Peter Koval inet: http://sites.google.com/site/kovalpeter/ phone: +34 943 01 8770 fullerene-c60.fdf Description: application/vnd.fdf

Re: [SIESTA-L] Extracting H and S matrix from SIESTA

earest neighbor coupling > matrix from SIESTA? > > Thanks a lot. > > Qun > > -- Dr. Peter Koval inet: http://sites.google.com/site/kovalpeter/ phone: +34 943 01 8770

Re: [SIESTA-L] DropBox

Institute of Materials Science and Nanotechnology. > Bilkent University. 06800 Bilkent, Ankara/Türkiye > Tel: 0090 312 290 3527 ; Fax: 0090 312 266 4365 > UNAM-web : www.nano.org.tr > \-*-/ > -- Dr. Peter Koval email: koval.pe...@gmail.com inet: http://sites.google.com/site/kovalpeter/

Re: [SIESTA-L] basis set overlap matrix

ter, > Thank you so much for sharing your code with me. > I did not understand what are the modifications needed for a periodic > case: I should just take the transpose of the matrix? > > Thanks very much, > -Doron. > > > > > > On Sat, March 13, 2010 3:11

Re: [SIESTA-L] basis set overlap matrix

d do icol=1,ndim do i=1,col2nnzero(icol); sparse_ind = col2displ(icol)+i; irow = sparse_ind2row(sparse_ind); M_full(irow, icol) = M_sparse(sparse_ind) enddo enddo end subroutine !sparse2full On Fri, Mar 12, 2010 at 7:41 PM, Doron Naveh wrote: > Hi, > I'm trying to obtain the overlap matrix of basis set functions, > does anyone know how? > Thanks, > Doron. > > -- Dr. Peter Koval email: koval.pe...@gmail.com inet: http://sites.google.com/site/kovalpeter/

Re: [SIESTA-L] compilation of transiesta

On Wed, Feb 24, 2010 at 12:32 PM, akbar jahangiri wrote: > Dear Peter > > Here is the file. > > in additioin i should mention that just while compiling Transiesta there is > problem and i get the same massage that i sent you. > > Thank you very much. > > > > >

Re: [SIESTA-L] compilation of transiesta

; >> Compile with the following: >> >> > make zgesv_lapack.a >> and then >> > make >> >> For some reason the zgesv package is NOT compiled by default. >> Hence the first required make statement. >> >> Good luck, >> >&g

Re: [SIESTA-L] compilation of transiesta

x_rout.F:344: undefined > reference to `zgesv_' > collect2: ld returned 1 exit status > make: *** [transiesta] Error 1 > > > can anyone help me please ? > > Best regards > Akbar > -- Dr. Peter Koval email: koval.pe...@gmail.com inet: http://sites.google.com/site/kovalpeter/

Re: [SIESTA-L] What is the reason causing hardly convergency?

I totally agree! Peter 2010/1/21 Marcos Veríssimo Alves > Peter, > > In the case of a badly converged DM, it is not good to re-use it. > Better stay with DM.UseSaveDM set to false in this case. > > Marcos > > On Thu, Jan 21, 2010 at 8:55 AM, Peter Koval > wrote: &g

Re: [SIESTA-L] What is the reason causing hardly convergency?

12 -194626.5929 121073.7644 121073.7622647.5265 > siesta: 13 -311744.897678419.363678419.3611 > siesta: 14 -283356.157572687.740072687.7400994.2691 > siesta: 15 -100361.586225252.089925252.0899440.5067 > sie