[Pw_forum] IOS=80 (from davcio:error # 99, i/o error in davcio) and from mix_potential : error # -1, file not found, restarting)

[Wyllian]

BioPhysics

Grupo de Pesquisa em Biofísica 
Instituto de Física 
Universidade Federal de Uberlândia



--------------------------------------------------------------------------------


Dear Eyvaz, 

I tried to make a calculation and the program stopped in the following line: 
total cpu time spent up to now is 343.15 secs
iteration # 4 ecut= 24.00 ryd beta=0.30
Davidson diagonalization with overlap
WARNING: e( 15) = -7.58343 is not converged to within 1.7E-07
WARNING: e( 16) = -7.47643 is not converged to within 1.7E-07
WARNING: e( 17) = -7.24087 is not converged to within 1.7E-07
WARNING: e( 18) = -7.16739 is not converged to within 1.7E-07
WARNING: e( 19) = -7.16446 is not converged to within 1.7E-07
WARNING: e( 20) = -7.03029 is not converged to within 1.7E-07
WARNING: e( 21) = -6.95160 is not converged to within 1.7E-07
WARNING: e( 22) = -6.82683 is not converged to within 1.7E-07
WARNING: e( 23) = -6.71619 is not converged to within 1.7E-07
WARNING: e( 24) = -6.61025 is not converged to within 1.7E-07
WARNING: e( 25) = -6.39109 is not converged to within 1.7E-07
WARNING: e( 25) = -6.42661 is not converged to within 1.7E-07
warning : 1 eigenvectors not converged after 2 attemps
ethr = 1.72E-07, avg # of iterations = 40.0
IOS = 80

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 99
i/o error in davcio
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...

But, before it pointed another problem: 
total cpu time spent up to now is 740.80 secs
iteration # 5 ecut= 20.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 6.90E-08, avg # of iterations = 8.0

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from mix_potential : error # -1
file not found, restarting
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

potential mean squ. error = 9.6E-10 ryd^2
total energy = -194.17379808 ryd


I am sending out and input. I am using the PWSCF to make calculations in nucleotídeos (DNA: Adenine, Citosina, Guanina, Timina). 
I am pupil of graduation in physics for the Federal University of Uberlândia (Brazil) and am making scientific initiation in biofísica. It could, for gentility, to help me? 

Regards, 
Wyllian. 


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Dear Wylliam,

If I correctly understood, you tried to do some
calculations and for some reasons it was stopped. Then
you decided to restart and met a problem from davcio.
Did you change something in your input file before
restarting?
 
Regards,
Eyvaz.
  
--- Wyllian Bezerra da Silva - WBS
<fisicabiomolecular at yahoo.com.br> wrote:
> Please,
> 
> It was using the PWSCF in a process and appeared the
> following error:
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> fron davcio : error #     99
> i/o error in davcio
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
> 
> 
> 
> 
> It could help me?
> 
> 
> Thanks!
> 
> 
> Wyllian
> 
>










--------------------------------------------------------------------------------



W B S

Wyllian Bezerra da Silva

http://www.biophysics.hpg.com.br/ 


---

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