The ABINIT Users Mailing List ( CLOSED )

[<ilukacevic@fizika.unios.hr>]

Dear all!

I'm trying to calculate the elastic constants at various pressures for SiO2
crystal. The calculations are run on a cluster with intel's mpich and abinit's
5.4.4p version. With 5.4.4 version (until 31.12.2008.) I had no problems
running these calculations (I'm not saying that there is a problem with 
patched
abinit).

The problem is that I get an .out file full of NaN values instead of numbers:



the end of DS1 ->
 ETOT 29  -72.138266970276    -2.132E-13 6.893E-11 1.611E-20 2.717E-13
4.352E-06
 ETOT 30 NaN                   NaN       3.834E-11 NaN       NaN       NaN

 At SCF step   30       vres2   = NaN       < tolvrs=  1.00E-20 =>converged.

  Components of total free energy (in Hartree) :

    Kinetic energy  =  NaN
    Hartree energy  =  NaN
    XC energy       =  NaN
    Ewald energy    = -6.58401175816303E+01
    PspCore energy  =  1.57491814011899E+00
    Loc. psp. energy=  NaN
    NL   psp  energy=  NaN
    >>>>>>>>> Etotal=  NaN

 Other information on the energy :
    Total energy(eV)=  NaN                  ; Band energy (Ha)=  NaN
--------------------------------------------------------------------------------

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)= NaN              sigma(3 2)= NaN
  sigma(2 2)= NaN              sigma(3 1)= NaN
  sigma(3 3)= NaN              sigma(2 1)= NaN

-Cartesian components of stress tensor (GPa)         [Pressure= NaN        
GPa]
- sigma(1 1)= NaN              sigma(3 2)= NaN
- sigma(2 2)= NaN              sigma(3 1)= NaN
- sigma(3 3)= NaN              sigma(2 1)= NaN



DS2 ->
     iter   2DEtotal(Ha)        deltaE(Ha) residm    vres2
-ETOT  1 NaN                    NaN       0.000E+00 NaN

 At SCF step    1   max residual=  0.00E+00 < tolwfr=  1.00E-20 =>converged.
================================================================================

 ----iterations are completed or convergence reached----

 Mean square residual over all n,k,spin=  -1.0000E+00; max=  0.0000E+00
   0.0625  0.0625  0.0417    1 -1.00000E+00 kpt; spin; max resid(k); each 
band:
-1.00E+00-1.00E+00-1.00E+00-1.00E+00-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-1.00E+00-1.00E+00-1.00E+00-1.00E+00-1.00E+00-1.00E+00-1.00E+00-1.00E+00
-1.00E+00-1.00E+00

 Eight components of 2nd-order total energy (hartree) are
 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
     kin0=   0.00000000E+00 eigvalue= NaN               local= NaN
 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
     kin1= NaN               Hartree=   0.00000000E+00     xc= NaN
 7,8,9: eventually, occupation + non-local contributions
    edocc= NaN                  enl0=   0.00000000E+00   enl1=   
0.00000000E+00
 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
   erelax= NaN
  No Ewald or frozen-wf contrib.: the relaxation energy is the total one
 2DEtotal= NaN                 Ha. Also 2DEtotal= NaN                   eV
    (  non-var. 2DEtotal : NaN                 Ha)



DS3 ->
     iter   2DEtotal(Ha)        deltaE(Ha) residm    vres2
-ETOT  1 NaN                    NaN       0.000E+00 NaN

 At SCF step    1       vres2   = NaN       < tolvrs=  1.00E-14 =>converged.
-open ddk wf file :t11o_DS2_1WF19
-open ddk wf file :t11o_DS2_1WF20
-open ddk wf file :t11o_DS2_1WF21


The calculation stopped with the message in the log file:

 ----iterations are completed or convergence reached----

 outwf  : write wavefunction to file t11o_DS3_1WF30
-P-0000  leave_test : synchronization done...

 Seventeen components of 2nd-order total energy (hartree) are
 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
     kin0=   0.00000000E+00 eigvalue= NaN               local= NaN
 4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
 loc psp = NaN               Hartree= NaN                  xc= NaN
     kin1= NaN
 8,9,10: eventually, occupation + non-local contributions
    edocc= NaN                  enl0=   0.00000000E+00   enl1= NaN
 1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
   erelax= NaN
 11,12,13 Non-relaxation  contributions : frozen-wavefunctions and Ewald
  fr.hart= NaN                fr.kin= NaN              fr.loc= NaN
 14,15,16 Non-relaxation  contributions : frozen-wavefunctions and Ewald
  fr.nonl= NaN                 fr.xc= NaN               Ewald=   
2.25162750E+01
 17 Non-relaxation  contributions : pseudopotential core energy
  pspcore=   0.00000000E+00
 prtene3 : non-relax= NaN
 Resulting in :
 2DEtotal= NaN                 Ha. Also 2DEtotal= NaN                   eV
    (2DErelax= NaN                 Ha. 2DEnonrelax= NaN                 Ha)
    (  non-var. 2DEtotal : NaN                 Ha)


 loper3 : exiting
================================================================================

 ---- first-order wavefunction calculations are completed ----


 ==> Compute Derivative Database <==
  gath3 : enter 
  dyout3 : exit 




Has anybody encountered before situation like this? It would be a great help 
if
someone could clarify this for me.

Thank You in advance!

Yours
Igor Lukacevic


PS. Input file

#SiO2 stishovit phase - rutile (tetragonal) structure
#Response function calculation for:
#    * rigid-atom elastic tensor
#    * rigid-atom piezoelectric tensor
#    * interatomic force constants at gamma


ndtset   3

# Set 1
  iscf1   5
kptopt1   1
tolvrs1   1.0d-20


# Set 2 :

getwfk2  -1
  iscf2  -3
kptopt2   2
  nqpt2   1
   qpt2   0 0 0
rfelfd2   2
 rfdir2   1 1 1
tolwfr2   1.0d-20 

# Set 3 :

 getddk3  -1
 getwfk3  -2
   iscf3   7
 kptopt3   2
   nqpt3   1
    qpt3   0 0 0
 rfphon3   1
rfatpol3   1 2 
 rfstrs3   3
  rfdir3   1 1 1
 tolvrs3   1.0d-14

# Common input data
# pressure 40 GPa
# acell...taken from the struct. relax. calc.

  acell    2*7.6450548625E+00  4.9502082748E+00

# xred...taken from the struct. relax. calc.
   xred    0.00              0.00             0.00
           3.0313187045E-01  3.0313187045E-01 0.00
          -3.0313187045E-01 -3.0313187045E-01 0.00

# Space group info
 angdeg   90 90 90
spgroup   136
 brvltt  -1

# Definition of the atom types and atoms
 ntypat   2
  znucl   14 8 8
  natom   6
  natrd   3
  typat   1 2 2

#Gives the number of bands, explicitely (do not take the default)
  nband   18

 occopt   1

#Definition of the plane wave basis set
   ecut   60
 ecutsm   0.1

#Definition of the k-point grid
 kptopt   1
  ngkpt   8 8 12

#Definition of the self-consistency procedure
  diemac  9.0
    iscf  7 
  iprcel  45
npulayit  7 
  nnsclo  2 
   nline  6
   nstep  100

#Definiton of the xc approximation
     ixc  11