R_LDOS

Andres Ortega oandr... at gmail.com
Fri Aug 17 15:11:02 CEST 2018


Dear Marcella, 

Thank you for your answer, 
What do you mean by combine them?, You mean like printing the specific MO 
orbitals of my interest( in which I already know the energy range) and then 
merged them ??

thank you for your time, 


best, 

Andres O.
EPFL-Sion LSMO

El viernes, 17 de agosto de 2018, 10:43:31 (UTC+2), Marcella Iannuzzi 
escribió:
>
> Dear Andres,
>
> This specific feature is not available. However, you could maybe obtain 
> what you need by printing the cube files of the wave functions within that 
> energy range, and then combine them to get the corresponding density.
> best,
> Marcella
>
>
> On Thursday, August 16, 2018 at 6:57:07 PM UTC+2, Andres Ortega wrote:
>>
>> Dear CP2K Users, 
>>
>> I was wondering if you could help with a doubt. 
>>
>> I am trying to compute the local PDOS, projected on 3D volume in real 
>> space. 
>>
>> initially I used this to print 
>>
>>  &PRINT
>>
>>         &PDOS
>>
>>         COMPONENTS
>>         &R_LDOS
>>         LIST 1..184
>>         ERANGE -0.105 -0.095
>>         XRANGE 0 31.556
>>         YRANGE 0 6.654
>>         ZRANGE 0 17.264
>>         &END R_LDOS
>>         &R_LDOS
>>         LIST 1..184
>>         ERANGE -0.09 -0.085
>>         XRANGE 0 31.556
>>         YRANGE 0 6.654
>>         ZRANGE 0 17.264
>>         &END R_LDOS
>>
>>
>>         FILENAME RDOS
>>         &END PDOS
>>   &END PRINT
>>
>> However i only got a .pdos file with the MO within this range of energies 
>> I selected. 
>> I was wondering if instead I can get a .cube file to properly obtain the 
>> projected on 3D volume
>> Could you point out my mistake?
>>
>>
>> thank you for your help 
>>
>>
>> Best, 
>>
>> Andres O.
>> EPFL-Sion   LSMO
>>
>>
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