[SIESTA-L] Zn pseodo error
Dear SIESTA users I'm trying to produce DOS for Zn. But my job stopped with this error:GHOST: WARNING: Ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: WARNING: Ghost states have been detected KBgen: WARNING: Some parameter should be changed in the KBgen: WARNING: pseudopotential generation procedure. Stopping Program from Node: 0 Is someone can help me? Does the problem come from Zn pseudopotential ?
Re: [SIESTA-L] mpirun run siesta
>From your arch.make file it seems you are using OpenMPI. However you are linking blacs_intelmpi. Secondly, are you sure mpirun is /public/software/openmpi-intel/bin/mpirun ? 2018-01-31 2:33 GMT+01:00 王亮 : > Sorry It is fdf file, not fdd file. And the complete command can't be > shown above. > mpirun -np 6 siesta < Si.fdf > Si.out > > -原始邮件- > *发件人:*"王亮" > *发送时间:*2018-01-31 09:19:03 (星期三) > *收件人:* siesta-l@uam.es > *抄送:* > *主题:* Re: Re: [SIESTA-L] mpirun run siesta > > > Sorry, the cammand is: mpirun -np 6 Si.out > Main proplem here is Siesta serials run on each CPU I think. > > 2018-01-30 05:03:55>"Nick Papior" 写道: > > Are you sure your fdf file is named Si.fdd and not Si.fdf? > > 2018-01-29 6:26 GMT+01:00 王亮 : > >> Hello Siesta user, >> >> >>I compiled Siesta-4.1-b3 with attached arch.make. When I tested the >> example of Si, I got errors: >> >> forrtl: No such file or directory >> forrtl: No such file or directory >> forrtl: No such file or directory >> forrtl: No such file or directory >> Block Chemical_species_label does not exist. >> Stopping Program from Node:0 >> forrtl: severe (28): CLOSE error, unit 100, file "Unknown" >> Image PCRoutineLine >> Source >> libmpi_usempif08. 2B87BDB034EB Unknown Unknown >> Unknown >> libmpi_usempif08. 2B87BDB019BE Unknown Unknown >> Unknown >> siesta 00B576C4 Unknown Unknown >> Unknown >> siesta 005B0878 Unknown Unknown >> Unknown >> siesta 00B63E1A Unknown Unknown >> Unknown >> siesta 00405A8E Unknown Unknown >> Unknown >> libc.so.6 2B87BE9B4B15 Unknown Unknown >> Unknown >> siesta 00405999 Unknown Unknown >> Unknown >> forrtl: severe (28): CLOSE error, unit 100, file "Unknown" >> >> which seems no parallel run at all. >> >> My fdf file is: >> >> SystemName Bulk Silicon >> SystemLabel Si >> NumberOfSpecies 1 >> NumberOfAtoms 2 >> %block ChemicalSpeciesLabel >> 1 14 Si >> %endblock ChemicalSpeciesLabel >> >> LatticeConstant 5.43 Ang >> %block LatticeVectors >> 0.00 0.50 0.50 >> 0.50 0.00 0.50 >> 0.50 0.50 0.00 >> %endblock LatticeVectors >> >> AtomicCoordinatesFormat ScaledByLatticeVectors >> %block AtomicCoordinatesAndAtomicSpecies >> 0.00 0.00 0.001 >> 0.25 0.25 0.251 >> %endblock AtomicCoordinatesAndAtomicSpecies >> >> %block kgrid_Monkhorst_Pack >>4 0 0 0.5 >>0 4 0 0.5 >>0 0 4 0.5 >> %endblock kgrid_Monkhorst_Pack >> and ran with command: mpirun -np 6 < Si.fdd > Si.out >> >> Does anyone know how to fix it? >> > > > > -- > Kind regards Nick > > -- Kind regards Nick
[SIESTA-L] wsf.band.max problem
Dear siesta users, How we can specify number of wfs.band.max for calculation of fatband? sincerely yours, maryam jamaati
[SIESTA-L] Bands at lower energies
Dear all Siesta users, I am trying to calculate and reproduce the band structure for a certain 2D system. The band structure of the system has already been calculated using a different software and published. Even though the band structure remains the same when calculated using Siesta, the bands are forming at lower energy values with respect to the Fermi level. How to correct this mismatch and get the bands at their correct energies? In my calculation the Fermi level lies near the conduction band whereas in the already published data the Fermi level lies very close to the valence band. Is there any way to correct for this discrepancy? The calculations have been performaned in GGA-PBE exchange correlation functional as was done in published data. Any suggestion is humbly appreciated. Thankfully, Sunetra Das.
Re: [SIESTA-L] Band Structure and PDOS results not matching
If I run your system without performing cell relaxations I find the attached eigenvalues (for the Monkhorst-Pack grid). In this case there is *only* a bandgab of ~0.5 eV. Provided that the cell-relaxation does not change the spectrum drastically then this is what you should suspect in the PDOS. Secondly, the PDOS is *exactly* reproducing the bandgab in this calculation. 1) I would highly suggest you to perform cell/coordinate relaxations in one directory, then afterwards perform analysis on the relaxed structure, PDOS, band-structure, optical, etc. 2) Possibly your band-structure coordinates are wrong because when I plot the bandstructure for this structure it does not capture the correct band gab (this *has* to be the problem). 2018-01-31 16:35 GMT+01:00 Suman Chowdhury : > I have just tried to see the variation of TDOS by changing the smearing > parameter. But I could not observe any change in it. > > On Wed, Jan 31, 2018 at 6:44 PM, Suman Chowdhury < > sumanchowdhur...@gmail.com> wrote: > >> This is the fdf that I have used... >> >> On Thu, Jan 25, 2018 at 11:40 AM, Nick Papior >> wrote: >> >>> Dear Suman, >>> >>> Without data (plots) or fdf file it is very difficult to help you. >>> It could be that your smearing parameter is too large. >>> >>> >>> 2018-01-24 15:13 GMT+01:00 Suman Chowdhury : >>> Dear SIESTA User, Recently I am getting some confusing results by using SIESTA. While plotting a band structure I am getting a band gap which is quite large. However, when I am trying to plot its corresponding total partial density of states (PDOS), I can clearly see that there is no existence of any band gap. But interestingly the component PDOS are giving the required band gap. The problem is with the total PDOS. Do any of you have any idea about these kinds of results... -- *Dr. Suman Chowdhury* *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79, West Bengal, India.* >>> >>> >>> -- >>> Kind regards Nick >>> >> >> >> >> -- >> *Dr. Suman Chowdhury* >> >> >> >> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79, >> West Bengal, India.* >> >> >> > > > -- > *Dr. Suman Chowdhury* > > > > *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79, > West Bengal, India.* > * Ph no-+91-9830512232 <+91%2098305%2012232>* > > -- Kind regards Nick