[QE-users] Problem with PDOS output file (Paolo Giannozzi)

[Nicola Marzari]

Maybe google? fXX.YY means XX places for printing, of which YY after the
decimal point.

Try f20.10


			nic


On 22/02/2019 10:00, Juan Manuel Radear wrote:
> Hello Prof. Paolo, thank you so much for your suggestion. I did as you 
> said and edited the file partialdos.f90 , I saved it and then I compiled 
> the whole QE suite as if I was installing from scratch. However the 
> result is the same. I tried with different values instead of f7.3, going 
> up to f10.10 and the only thing that I perceive is that the number of 
> *'s increases. Here is my pdos_tot output file after using f10.10 in the 
> f90 file:
> 
> # E (eV)  dos(E)    pdos(E)
> **********  0.116E+02  0.109E+02
> **********  0.950E+01  0.898E+01
> **********  0.772E+01  0.730E+01
> **********  0.620E+01  0.586E+0
> ...
> 
> At the pdos.out file I see that the energy appears as follows:
> 
>   k =   0.0000000000  0.0000000000  0.0000000000
> ==== e(   1) =  -218.23843 eV ====
>       psi = 0.985*[#  65]+0.004*[#  56]+0.002*[#  61]+0.001*[#  74]+
>      |psi|^2 = 0.993
> 
> 
> Is there any insight that you could give me? Thanks in advance for your help
> 
> Dr. Juan Manuel Ramirez de Arellano
> Profesor de Cátedra, Departamento de Ciencias,
> Tecnologico de Monterrey, Calle del Puente 222, 14380, Tlalpan,
> Mexico
> Email: jramirezdearellano at tec.mx <mailto:jramirezdearellano at tec.mx>
> 
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> 


-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project