[SIESTA-L] Strange problem about denchar

[Yusia Rosee]

Hello, all,

In my system, there are 88 atoms. After the SCF, I can get the right
siesta.WFS file. I checked and everything is good. However, when I use
denchar to get the wave functions, what I get in the siesta.CON.WF* files,
the value for each grid point is all zero. By the way, the charge density is
also very good. I do not know what is wrong in calculating the wave
functions. I tried DZP  and SZ basis and  I could not get the right wave
functions in both cases.

However, if I reduce the number of atoms to 76 or other smaller numbers, I
can get the right wave functions. Do you have any ideas about this, please?

Sincerely,
Yusia

Re: [SIESTA-L] Strange problem about denchar

[Matheus Paes Lima]

 Hi Yusia,
 
  I had a similar problem. Thererore, when I write the .WFS with a 
SIESTA compiled in serial mode,

this problem was fixed.

 bests,

 Matheus



Yusia Rosee wrote:

Hello, all,
 
In my system, there are 88 atoms. After the SCF, I can get the right 
siesta.WFS file. I checked and everything is good. However, when I use 
denchar to get the wave functions, what I get in the siesta.CON.WF 
* files, the value for each grid point is all 
zero. By the way, the charge density is also very good. I do not know 
what is wrong in calculating the wave functions. I tried DZP  and SZ 
basis and  I could not get the right wave functions in both cases.
 
However, if I reduce the number of atoms to 76 or other smaller 
numbers, I can get the right wave functions. Do you have any ideas 
about this, please?
 
Sincerely,

Yusia