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[Aldo Humberto Romero <ahromero@bethe.fis.puc.cl>]

Dear Masayoshi and Ab init users,


let me then complete my question, here I am including the input file
I have used to optimized the cell parameters as function of tue
cutoff energy. 

With respect to the pseudos, I have used the pseudos found at the
Abinit web page.... I would like also to point out that
as I increases the cutoff the agreement with respct to
the experimental lattice parameters gets worst (at 30ry is 5% at 60 ry
oiis 8%!) ....here is the report  in the output:

- pspatm: opening atomic psp file    ./39y.pspnc
  Troullier-Martins psp for element  Y         Thu Oct 27 17:39:06 EDT
1994
  39.00000   3.00000    940714                znucl, zion, pspdat
    1    1    2    0      2001   0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
    0   3.763   7.439    0   2.8904620        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
epsatm
    1   1.340   3.336    1   3.5304324        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
epsatm
    2   7.352   9.722    1   2.8904620        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
epsatm
    3.77869318742782    0.03790408035416    1.78466965569179
rchrg,fchrg,qchrg

pspatm: epsatm=   84.09799435
         --- l  ekb(1:nproj) -->
             1    0.397139
             2   -2.848780
 pspatm: atomic psp has been read  and splines computed
 
- pspatm: opening atomic psp file    ./23v.pspnc
  Troullier-Martins psp for element  V         Thu Oct 27 17:33:59 EDT
1994
  23.00000   5.00000    940714                znucl, zion, pspdat
    1    1    2    0      2001   0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
    0   6.704  10.456    0   2.1748425        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
epsatm
    1   3.062   5.016    1   2.6897970        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
epsatm
    2  21.816  28.020    1   1.9926227        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
epsatm
    2.54061776212796    0.14301071947837    2.04660280594678
rchrg,fchrg,qchrg
 pspatm: epsatm=   66.12637516
         --- l  ekb(1:nproj) -->
             1    1.496370
             2   -9.013216
 pspatm: atomic psp has been read  and splines computed
 
- pspatm: opening atomic psp file    ./8o.pspnc
  Troullier-Martins psp for element  O         Thu Oct 27 17:29:57 EDT
1994
   8.00000   6.00000    940714                znucl, zion, pspdat
    1    1    1    1      2001   0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
    0   5.480  16.893    1   1.4482335        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
epsatm
    1  20.911  28.075    0   1.4482335        l,e99.0,e99.9,nproj,rcpsp
   0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
epsatm
    0.56990156784787    3.95561236318184    0.63894027514378
rchrg,fchrg,qchrg
 pspatm: epsatm=    1.57752239
         --- l  ekb(1:nproj) -->
             0    5.670783
 pspatm: atomic psp has been read  and splines computed
---




I didn't check over any otehr possible compound, mainly because many of
the
examples I have found for Vanadium are oxides, which the electronic
correlation is important and the agrement could be bad... I just went
straigth to the system I am interested of...


I have not been able to use OPIUM pseudos due to an erro in my compilation
in my
linux system and I have not been able to solve it.

Thansk again and I hope this will clarify some of my problems..

Best regards

-aldo.
# Full optimisation of the cell
   optcell   1
   kptopt   1
   toldfe   1.0d-12
   ionmov   2
   tolmxf 1.0d-6
   strfact 1.0
# Number od data sets
   ndtset  5
   ecut1 30
   ecut2 40
   ecut3 50
   ecut4 60
   ecut5 70
#######################################################################

#Definition of the k-point grids

nshiftk 1
shiftk  0.0 0.0 0.5
ngkpt  4 4 3 
getwfk -1         
                  
                  
# prtvol -1       
# brvltt -1      
                
acell
     1.00000000000000    1.00000000000000    1.00000000000000
rprim
     13.451076    0.00000000000000    0.00000000000000
     0.00000000000000   13.451076     0.00000000000000
     6.725538           6.725538    5.942245      
# the coordinates of the atoms:
xred
  -0.12500000 -0.37500000  0.25000000
   0.12500000  0.37500000 -0.25000000
  -0.37500000 -0.12500000 -0.25000000
   0.37500000  0.12500000  0.25000000
  -0.19530000 -0.12920000  0.39060000
  -0.19530000  0.23860000  0.39060000
  -0.26140000  0.30470000 -0.10940000
   0.37080000  0.30470000 -0.10940000
   0.19530000  0.12920000 -0.39060000
   0.19530000 -0.23860000 -0.39060000
   0.26140000 -0.30470000  0.10940000
  -0.37080000 -0.30470000  0.10940000
natom  12
nsppol 1
zatnum 39.00  23.00  8.000
# amu    91.2200  28.0860  15.9994 Masses for MD in ZrSiO4
ntype  3
type   2*1 2*2 8*3

#Definition of the SCF procedure
nstep 30          
diemac 8.12