Re: [SIESTA-L] Band Structure and PDOS results not matching

[Nick Papior]

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

[SIESTA-L] Bands at lower energies

[Sunetra Das]

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.

[SIESTA-L] wsf.band.max problem

[maryam jamaati]

Dear siesta users,

How we can specify number of wfs.band.max for calculation of fatband?

sincerely yours,

maryam jamaati

Re: [SIESTA-L] mpirun run siesta

[Nick Papior]

>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] Zn pseodo error

[Masoud Ansarino]

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 ?