[Pw_forum] What is happening?

[Roberto G. A. Veiga]

Thanks, Eyvaz, but... now I'm seeing the following error message:
 
from readpp : error #         2
inconsistent DFT read

[]s,
 
Roberto

Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
Hi, 

Please find attached file as your corrected input.
Generally, you forgot quots for some keywords in
&control section. 
Besides, ecutrho was unacceptable. It should be at
least 4*ecutwfc, but you specified just 4 (Ry) which
is, sure, too low.

I also would like to advice you to put temporary files
in another directory. It is also recommended to keep
pseudopotentials in a specified folder (say,
/your/PWSCF/directory/pseudo). 


Bests, and Happy New Year,
Eyvaz.

--- "Roberto G. A. Veiga" wrote:

> Hi, friends:
> 
> when I try to run the following PW input
> 
>
--------------------------------------------------------------------------
> 
> 
> &CONTROL
> 
> title = BF3(HF) ,
> 
> calculation = 'scf' ,
> 
> restart_mode = 'restart' ,
> 
> outdir = . ,
> 
> pseudo_dir = . ,
> 
> prefix = BF3(HF)_ ,
> 
> tstress = .false. ,
> 
> tprnfor = .true. ,
> 
> tefield = .false. ,
> 
> /
> 
> &SYSTEM
> 
> ibrav = 0,
> 
> celldm(1) = 24,
> 
> nat = 6,
> 
> ntyp = 3,
> 
> ecutwfc = 50 ,
> 
> ecutrho = 4 ,
> 
> /
> 
> &ELECTRONS
> 
> diagonalization = 'cg' ,
> 
> diago_cg_maxiter = 100,
> 
> /
> 
> CELL_PARAMETERS cubic 
> 
> 1.000000000 0.000000000 0.000000000 
> 
> 0.000000000 1.000000000 0.000000000 
> 
> 0.000000000 0.000000000 1.000000000 
> 
> ATOMIC_SPECIES
> 
> B 10.81100 B.UPF 
> 
> F 18.99840 F.UPF 
> 
> H 1.00794 H.UPF 
> 
> ATOMIC_POSITIONS angstrom 
> 
> B -1.824896638 0.195666675 0.202809892
> 
> 
> F -2.729464011 -1.082750705 1.576871537
> 
> 
> F -1.392329705 0.509287484 -1.721146223
> 
> 
> F -0.629450936 1.269468177 1.602476404
> 
> 
> F -6.330946654 1.609929316 -0.892876570
> 
> 
> H -6.455784057 2.768638698 -1.739796139
> 
> 
> K_POINTS automatic 
> 
> 1 1 1 1 1 1 
> 
> 
> 
>
--------------------------------------------------------------------------
> 
> I see an error 64 when PW.X is reading namelist
> control. What's happening? I'm using PW.X 2.0.4
> compiled by Intel Fortran 8 in a Red Hat Linux box
> and the input was generated using PWGUI.
> 
> Thanks in advance,
> 
> Roberto Veiga
> 
> 
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> ATTACHMENT part 2 application/octet-stream name=BF3

		
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