[Pw_forum] dynamics (vc-md) error!

[临 住]

Dear all:
      I have performed the Molecular dynamics with Varible-Cell <vc-md>, becuase I want relax the surface,but there is an error in the output as follwing:
********************************************************************************
 G cutoff = 1028.0180  ( 150039 G-vectors)     FFT grid: ( 72, 72, 81)
     G cutoff =  356.9507  (  30737 G-vectors)  smooth grid: ( 40, 40, 48)
     nbndx  =  1152  nbnd   =   288  natomwfc =   336  npwx   =    3876
     nelec  =  480.00 nkb   =   816  ngl    =  150039
  warning: negative or imaginary core charge    -0.000035    0.000000
     Initial potential from superposition of free atoms
     starting charge  479.98858, renormalised to  480.00000
     Starting wfc are atomic
  IOS =          161
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%   from davcio : error #        10
     i/o error in davcio
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
***********************************************************************************
 
Can someone tell me how to relax the surface with pwscf?
 
Best wishes!

		
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