[CPMD-list] Fe calculations

[Eyvaz Isaev]

Hi Juerg,

I have fixed the problem with magnetic moments. It 
was due to insufficient STATES.
Now the line reads:
TOTAL INTEGRATED SPIN DENSITY         2.761892        
                  

Regards,
Eyvaz.

-- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> Hi
> 
> this bug has been reported before. You can find the
> bugfix
> at
> 
>
http://www.cpmd.org/pipermail/cpmd-list/2003-February/000687.html
> 
> 
> We will soon make a new version available with the
> recently found bugs fixed.
> 
> Juerg
> 
> 
> 
>
----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 1 635
> 4491
> Physical Chemistry Institute   FAX   : ++41 1 635
> 6838
> University of Zurich           E-mail:
> hutter at pci.unizh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
>
----------------------------------------------------------
> 
> 
> On Fri, 14 Feb 2003, Eyvaz Isaev wrote:
> 
> > Dear all,
> >
> > Now I have my own question. I tried to calculate
> using
> > CPMD_3.7 the total energy for a number of lattice
> > parameters for BCC Iron with one atom in the unit
> > cell. Input file I have used is attached.
> > Surprisingly,  I could not start the job on
> > Athlon/1700 based PC with 512Mb core memory. The
> same
> > happened on Athlon/2100 with 1Gb core memory. In
> both
> > cases cpmd.x  stops with error about memory
> > allocation:
> >
> >
>
****************************************************************
> >  PROCESSOR     0 ALLOCATION OF   140810176 WORDS
> OF
> > MEMORY FAILED
> >
> >
>
****************************************************************
> >
> >  PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION
> FAILED
> > (SCR)
> >
> > The job started for small cutoff energy (15Ry),
> but
> > there was a restriction for k-mesh, i.e. the 
> 6x6x6
> > mesh worked, but 8x8x8 mesh did not.  Then I have
> > observed another puzzle: "grep 'NFI' Fe.out"
> showed
> > that the total energy converged, but the last
> value
> > was different compared to total energies  for
> > preceding iterations.
> >
> > I have to note that CPMD_3.5 works well with
> > E_cut=60Ry and 20x020x20 k-mesh on the same PC.
> > Lattice parameter 2.72Ang for BCC Fe, probably, is
> not
> > bad for  the LDA calculation. But there is no
> magnetic
> > moment though the "LSD" key is mentioned. The
> above
> > mentioned difference for the total energy between
> the
> > last and preceding
> > iterations takes place, too (The next cited
> results
> > reference to CPMD_3.5).
> >
> >  ==     NFI=     32      ETOT=    -19.953008  
> TCPU=
> >  397.85 ==
> >  ==     NFI=     33      ETOT=    -19.953007  
> TCPU=
> >  221.33 ==
> >  ==     NFI=     34      ETOT=    -19.953006  
> TCPU=
> >  497.17 ==
> >  ==     NFI=     35      ETOT=    -19.953006  
> TCPU=
> >  236.00 ==
> >  ==     NFI=     36      ETOT=    -19.953075  
> TCPU=
> >  443.73 ==
> >
> >  == DRHOMAX= 1.366E-03  DETOT=     2.240E-06   
> THL=
> > 5.124E-01 ==
> >  == DRHOMAX= 1.179E-03  DETOT=     6.589E-07   
> THL=
> > 5.346E-01 ==
> >  == DRHOMAX= 1.053E-03  DETOT=     1.330E-06
> > THL=-1.930E-03 ==
> >  == DRHOMAX= 1.067E-03  DETOT=    -8.935E-08   
> THL=
> > 1.861E+00 ==
> >  == DRHOMAX= 9.999E-04  DETOT=    -6.931E-05   
> THL=
> > 9.562E-01 ==
> >
> >
> > I guessed it is due to a rather sharp change of
> the
> > parameter DRHOMAX and put 5.D-4 (instead 1.D-3).
> > It turned out that the suggestion is not true:
> >
> >  ==     NFI=     20      ETOT=    -19.953006  
> TCPU=
> >  139.03 ==
> >  ==     NFI=     21      ETOT=    -19.953006  
> TCPU=
> >  120.44 ==
> >  ==     NFI=     22      ETOT=    -19.953006  
> TCPU=
> >  136.42 ==
> >  ==     NFI=     23      ETOT=    -19.953006  
> TCPU=
> >   72.60 ==
> >  ==     NFI=     24      ETOT=    -19.953075  
> TCPU=
> >  218.27 ==
> >
> >  == DRHOMAX= 6.108E-04  DETOT=    -2.409E-08   
> THL=
> > 1.091E+00 ==
> >  == DRHOMAX= 6.504E-04  DETOT=    -6.143E-08   
> THL=
> > 1.074E+00 ==
> >  == DRHOMAX= 5.551E-04  DETOT=     1.478E-07
> > THL=-1.008E-01 ==
> >  == DRHOMAX= 5.225E-04  DETOT=     4.693E-08
> > THL=-3.112E+00 ==
> >  == DRHOMAX= 3.774E-04  DETOT=    -6.899E-05   
> THL=
> > 3.587E-01 ==
> >
> > One can see that ETOT(24) and ETOT(23) are
> different
> > (69 a.u.) again and the convergence  for the last
> > iteration unexpectedly becomes worser.
> >
> > Later the problem was fixed using more strong
> DETOT
> > (1.D-5). So, this kind of convergence behaviour
> makes
> > one be careful everytime about convergence.
> >
> > Could you please tell me what is wrong in my input
> > file for total energy calculations and why the job
> > faild to start for such a small system?
> > Why Fe is nonmagnetic despite "LSD" key presents?
> > Besides, may be something is wrong in my notes
> about
> > convergence?
> >
> > Any suggestions are welcome.
> >
> > Regards,
> > Eyvaz Isaev, PhD
> > Senior Scientific Researcher
> > Theoretical Physics Department
> > Moscow Steel and Alloys Institute
> >
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