[Pw_forum] something about Pt.pw91-n-van.UPF

[vega lew]

Dear all

i have a question about the pseudo potential of Pt.pw91-n-van.UPF.

When I want to calculate the total energy of Pt atom in a large box, the
calculation could coverge. the box is consistent with the surface
calculation. the calculated value of total energy in output file is
-88.64000965 Ry which is a little different from the value, -88.64879046471
Ry, in the Pt.pw91-n-van.UPF file. do you think the deviation is acceptable?

And when I add more empty band, two or three more, in the system using
'nbnd' command , the calculation can't coverge with 100 scf cycles. How do
you think about it?

My input files as follows,


 &CONTROL

                       title = 'Pt' ,

                 calculation = 'scf'
,
                restart_mode = 'from_scratch'
,
                      outdir = '/tmp/' ,
                      wfcdir = '/tmp/'
,
                  pseudo_dir = '/home/vega/espresso-4.0/pseudo/' ,
                      prefix = 'Pt' ,

                     disk_io = 'none'
,
                       nstep = 1000
,
 /

 &SYSTEM

                       ibrav =
8,
                   celldm(1) =19.6144,
                   celldm(2) = 1.0955,
                   celldm(3) = 1.7218,
                         nat =
1,
                        ntyp =
1,
                       nosym = .ture.
,
                   ecutwfc   =   30,
                   ecutrho   =  300,
                        nbnd = 8,                     # or nbnd =7, the
calculation can't converge for this two value
/

 &ELECTRONS



 /

 &IONS


 /

ATOMIC_SPECIES

   Pt  195.09000
Pt.pw91-n-van.UPF
ATOMIC_POSITIONS crystal
Pt    0.68061   0.25139   0.40394     1     1     1
K_POINTS gamma

thank you for reading

vega

-- 
==================================================================================
Vega Lew ( weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
******************************************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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