[Pw_forum] pw.x(relax calculation)

[Jaita Paul]

hi everyone,

i was running 'relax' calculations and it was in the 'restart' mode when
in the first set of electronic iterations it came up with the following:

     iteration # 15     ecut=    20.00 ryd     beta=0.10
     Davidson diagonalization (with overlap)
     ethr =  2.89E-07,  avg # of iterations =  6.1

     total energy              = -4323.57959208 ryd
     estimated scf accuracy    <     0.00047466 ryd

     total cpu time spent up to now is 493466.18 secs

     iteration # 16     ecut=    20.00 ryd     beta=0.10
     Davidson diagonalization (with overlap)
     integrated charge         =   695.39908513

     total energy              = -4106.65818160 ryd
     estimated scf accuracy    <   227.38990399 ryd

     total cpu time spent up to now is 531111.99 secs


     ethr =  6.74E-08,  avg # of iterations =  7.7

why did this happen? the energy changes drastically.

    one more problem encountered was:

    Initial potential from superposition of free atoms

     starting charge = 703.53844
     Starting wfc are atomic

this is supposed to be read from Au.rho.but it does not do so.
the version used was 2.0.1

any help would be highly appreciated.
best regards,
Jaita