[Pw_forum] problem with vc-relax

loc duong ding mambom1902 at yahoo.com
Wed Jan 7 13:06:21 CET 2009


Dear all,

I have a problem when I run vc-relax input file. 
The force is increasing when the energy is decreasing. 
I wonder this is the normal case or not.   


     Total force =     0.008423     Total SCF correction =     0.001451
     Total force =     0.250397     Total SCF correction =     0.001413
     Total force =     0.050557     Total SCF correction =     0.000845
     Total force =     0.023345     Total SCF correction =     0.000806
     Total force =     0.023806     Total SCF correction =     0.000490
     Total force =     0.012668     Total SCF correction =     0.000976
     Total force =     0.018448     Total SCF correction =     0.000564
     Total force =     0.007273     Total SCF correction =     0.000217
     Total force =     0.009299     Total SCF correction =     0.000773
     Total force =     0.020024     Total SCF correction =     0.000250
     Total force =     0.020090     Total SCF correction =     0.000275
     Total force =     0.019091     Total SCF correction =     0.000327
     Total force =     0.015802     Total SCF correction =     0.000400
     Total force =     0.015637     Total SCF correction =     0.000278
     Total force =     0.016418     Total SCF correction =     0.000350
     Total force =     0.015572     Total SCF correction =     0.000426
     Total force =     0.012873     Total SCF correction =     0.001104
     Total force =     0.010242     Total SCF correction =     0.000505
     Total force =     0.011922     Total SCF correction =     0.000188
     Total force =     0.010932     Total SCF correction =     0.000262
     Total force =     0.009932     Total SCF correction =     0.000551
     Total force =     0.011343     Total SCF correction =     0.000600
     Total force =     0.014450     Total SCF correction =     0.000690
     Total force =     0.014524     Total SCF correction =     0.000966
     Total force =     0.011143     Total SCF correction =     0.000587
     Total force =     0.009504     Total SCF correction =     0.000221
     Total force =     0.011470     Total SCF correction =     0.000335
     Total force =     0.014026     Total SCF correction =     0.000562
     Total force =     0.014418     Total SCF correction =     0.000610
     Total force =     0.014141     Total SCF correction =     0.000876
     Total force =     0.014633     Total SCF correction =     0.000997
     Total force =     0.015387     Total SCF correction =     0.001111
     Total force =     0.015936     Total SCF correction =     0.001014
     Total force =     0.015588     Total SCF correction =     0.000677
     Total force =     0.014659     Total SCF correction =     0.000955
     Total force =     0.013135     Total SCF correction =     0.000591
     Total force =     0.011533     Total SCF correction =     0.000887
     Total force =     0.011797     Total SCF correction =     0.000345
     Total force =     0.011249     Total SCF correction =     0.000261
     Total force =     0.009558     Total SCF correction =     0.000150
     Total force =     0.009430     Total SCF correction =     0.000226
     Total force =     0.009257     Total SCF correction =     0.000241
     Total force =     0.010596     Total SCF correction =     0.000144
     Total force =     0.011993     Total SCF correction =     0.000211
     Total force =     0.012208     Total SCF correction =     0.000626
     Total force =     0.011316     Total SCF correction =     0.000538
     Total force =     0.012541     Total SCF correction =     0.000283
     Total force =     0.013752     Total SCF correction =     0.000313
     Total force =     0.014861     Total SCF correction =     0.000345
     Total force =     0.014663     Total SCF correction =     0.000492


!    total energy              =  -311.65667063 Ry
!    total energy              =  -311.53467416 Ry
!    total energy              =  -311.65476738 Ry
!    total energy              =  -311.65809859 Ry
!    total energy              =  -311.65746738 Ry
!    total energy              =  -311.65818908 Ry
!    total energy              =  -311.65836015 Ry
!    total energy              =  -311.65850034 Ry
!    total energy              =  -311.65862191 Ry
!    total energy              =  -311.65888214 Ry
!    total energy              =  -311.65922406 Ry
!    total energy              =  -311.65963798 Ry
!    total energy              =  -311.66003012 Ry
!    total energy              =  -311.66040611 Ry
!    total energy              =  -311.66078796 Ry
!    total energy              =  -311.66117923 Ry
!    total energy              =  -311.66141965 Ry
!    total energy              =  -311.66161990 Ry
!    total energy              =  -311.66177274 Ry
!    total energy              =  -311.66190991 Ry
!    total energy              =  -311.66205510 Ry
!    total energy              =  -311.66222069 Ry
!    total energy              =  -311.66243963 Ry
!    total energy              =  -311.66268794 Ry
!    total energy              =  -311.66289592 Ry
!    total energy              =  -311.66304908 Ry
!    total energy              =  -311.66320915 Ry
!    total energy              =  -311.66340482 Ry
!    total energy              =  -311.66361063 Ry
!    total energy              =  -311.66386806 Ry
!    total energy              =  -311.66413998 Ry
!    total energy              =  -311.66442184 Ry
!    total energy              =  -311.66467976 Ry
!    total energy              =  -311.66497799 Ry
!    total energy              =  -311.66518668 Ry
!    total energy              =  -311.66545797 Ry
!    total energy              =  -311.66563977 Ry
!    total energy              =  -311.66584671 Ry
!    total energy              =  -311.66601473 Ry
!    total energy              =  -311.66615866 Ry
!    total energy              =  -311.66626437 Ry
!    total energy              =  -311.66638311 Ry
!    total energy              =  -311.66651248 Ry
!    total energy              =  -311.66665949 Ry
!    total energy              =  -311.66687447 Ry
!    total energy              =  -311.66704465 Ry
!    total energy              =  -311.66725797 Ry
!    total energy              =  -311.66744622 Ry
!    total energy              =  -311.66766939 Ry
!    total energy              =  -311.66791148 Ry

Another problem is related c_bands eigenvalue. I often get the notice: 

Davidson diagonalization with overlap
c_bands:  1 eigenvalues not converged
c_bands:  1 eigenvalues not converged


But It until runs well. I wonder the result for this calculation is believable or not.

Best regards,   
-----------------------------------------------
Loc Duong Dinh
Ms-Ph.D Student
Sungkyunkwan Advanced Institute of Nanotechnology,
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com



      



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