[Pw_forum] PWscf vs. CP

[Peter Winey]

Dear Nicola and Axel,

Thanks for the quick reply! I was aware of the unit difference, and both the
CP
and PWscf runs were well converged.

The system is a simple C2H4 molecule in a supercell, so the calculations
were
very fast -- just took a couple of minutes on my PC cluster.

My experience with CP is limited. Maybe there is something wrong with my
CP input file (as shown in my initial message)?

Thanks again!

-Peter

PS.
1). My pwscf run gave the following:
-----------------------------------------------------------------------
!    total energy              =   -27.44577321 ryd
     estimated scf accuracy    <        8.3E-09 ryd

     band energy sum           =   -10.24130443 ryd
     one-electron contribution =   -93.97118129 ryd
     hartree contribution      =    48.15240670 ryd
     xc contribution           =    -9.70116731 ryd
     ewald contribution        =    28.07416868 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00001190    0.00000000    0.00000000
     atom   2 type  1   force =    -0.00001190    0.00000000    0.00000000
     atom   3 type  2   force =    -0.00009911    0.00000000   -0.00008380
     atom   4 type  2   force =     0.00009911    0.00000000   -0.00008380
     atom   5 type  2   force =     0.00009911    0.00000000    0.00008380
     atom   6 type  2   force =    -0.00009911    0.00000000    0.00008380

     Total force =     0.000260     Total SCF correction =     0.000042
-----------------------------------------------------------------------


2). My CP run gave quite difference results:
-----------------------------------------------------------------------
   Forces acting on atoms (au):
   C    0.644188E-01  0.411253E+00  0.458051E+00
   C   -0.644221E-01  0.411256E+00  0.458049E+00
   H    0.640055E-02  0.147247E-01  0.834130E-02
   H   -0.640012E-02  0.147240E-01  0.834107E-02
   H   -0.702662E-02  0.146529E-01 -0.873173E-02
   H    0.702701E-02  0.146514E-01 -0.873243E-02


   Partial temperatures (for each ionic specie)
   Species  Temp (K)   Mean Square Displacement (a.u.)
        1       0.00     0.0000
        2       0.00     0.0000

  nfi    ekinc  temph  tempp        etot      enthal       econs
econt    vnhh   xnhh0    vnhp   xnhp0
  123  0.00000    0.0    0.0   -14.14165   -14.14165   -14.14165   -14.14165
0.0000  0.0000  0.0000  0.0000

   MAIN:          EKINC   (thr)          DETOT   (thr)       MAXFORCE
(thr)
   MAIN:   0.135714D-08  0.1D-04  0.404064D-09  0.1D-08  0.000000D+00
0.1D+11
   MAIN: convergence achieved for system relaxation
-----------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20070418/c2a79832/attachment.htm