Dear Alexandre,
Why do you fix the radius of all the channels to the same value?
In principle the matching radius is different for each angular
momentum channel.
Best regards,
Eduardo
On 15/10/2008, at 16:00, Alexandre Lebon wrote:
Dear Siesta users,
I am meeting some difficulty at creating a gga pseudo for C that
include relativistic effects. In fact, I get an inconsistent
behaviour in the log derivative for the channel l=0. The problem
vanishes if I switch off the r flag.
Here are some pieces of .inp files:
1. The .inp file without r flag
pg C TM2 Pseudopotencial GS ref
tm2 3.00
C pb
0
1 4
2 0 2.00
2 1 2.00
3 2 0.00
4 3 0.00
1.25 1.25 1.25 1.25 0.0 0.00
123456789012345678901234567890123456789012345678901234567890
ALL LOG DEV OK
2. same .inp file with r flag
pg C TM2 Pseudopotencial GS ref
tm2 3.00
C pbr
0
1 4
2 0 2.00
2 1 2.00
3 2 0.00
4 3 0.00
1.25 1.25 1.25 1.25 0.0 0.00
123456789012345678901234567890123456789012345678901234567890
LOG DEV BAD FOR L=0
3. .inp file rc was increased to 1.50 r flag present
pg C TM2 Pseudopotencial GS ref
tm2 3.00
C pbr
0
1 4
2 0 2.00
2 1 2.00
3 2 0.00
4 3 0.00
1.50 1.50 1.50 1.50 0.0 0.00
123456789012345678901234567890123456789012345678901234567890
LOG DEV TROUBLE FOR L=0
4. .inp file rc=1.25 r flag present rpc added and set to 0.5
pg C TM2 Pseudopotencial GS ref
tm2 3.00
C pbr
0
1 4
2 0 2.00
2 1 2.00
3 2 0.00
4 3 0.00
1.25 1.25 1.25 1.25 0.0 0.50
123456789012345678901234567890123456789012345678901234567890
LOG DEV TROUBLE FOR L=0
Does anyone have a clue to solve this problem? By the way is it
important?
Thanks in advance for any answer.
Alexandre
