The ABINIT Users Mailing List ( CLOSED )

[<hichem.bouderba@gmail.com>]

hello,
as promised here are some numbers about Ca LDA PAW:
1 ) softwares: 
      - abinit-5.7.3
      - atompaw - 2.2.patched
      - Atompaw2Abinit.v3.2.1

2 ) calculations :
     -  Ca FCC cell parameter optimized with the following abinit input file:

 ixc 7
 optcell  1
 ionmov   3
 ntime    15
 ecutsm  0.5
 dilatmx 1.05

 acell 3*10.30
 rprim
  0.0  0.5  0.5
  0.5  0.0  0.5
  0.5  0.5  0.0
 ntypat 1
 znucl 20
 natom 1
 typat 1
 xred
 0.0  0.0  0.0

 occopt 4
 tsmear 0.04
 nband 11

 ecut 34
 pawecutdg 60

 kptopt 1
 ngkpt 8 8 8
 nshiftk 4
 shiftk  0.5 0.5 0.5
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.5

 nstep 20
 toldfe 1.0d-10

  - the PAW converted to loggrid with 350 points, logrithmic step 0.025 and
without real space optimization.
  - the atompaw input file was :
Ca 20
LDA-PW
4 3 3 0 0 0
3 2 0
0 0 0
c
c
v
v
c
v
v
2
1.9
n
y
2
n
n
Vanderbilt
3 0
1.9
1.9
1.9
1.9
1.9
0

    - as indicated before this input, as it is, doesn't give a matching curves
in logderiv.2.
   - the projector in "wfn2" seems slightly too high ( isn't it ? )

3) results :
     - PAW in abinit package  (20Ca.paw)     : acell    1.0111287022E+01
      - PAW with the above atompaw input file : acell    1.0162627206E+01

corrections, advices or comments are welcome ...
thanks