[Wien] (no subject)

[Добышева Людмила]

30.03.2013 12:07, Ghazal Bishal wrote:
>> i do initialization and initso and
>> runsp_lapw - so again , but this error was appeared . in the struct
>> file before so we have 3 inequvalent atoms but after so we have 4
>> inequvalent atoms . i send to you struct and in2c files .

Dear Ghazal,

The struct file looks for me o'k.
The in2c file certainly does not correspond to the struct file:
You see: only three atoms are described in it:
   0 0  4 0  4 4  6 0  6 4
   0 0  4 0  4 4  6 0  6 4
   0 0  2 0  4 0  4 4  6 0  6 4

I don't know why initso does not make in2c correctly. I have also met 
such cases when I had to use in addition the usual initialization 
procedure by init_lapw with the new struct file from initso.
Repeat in a fresh directory init_lapw with your 4 atoms struct file (do 
refuse when nn and sgroup suggest you to change the struct file). At 
this procedure you'll obtain in2 file that will suit. Rename it to in2c.

By the way, the program lstart gives two warnings:
1) the R0 parameter of Ca atom is too large (0.0001) and should be 
changed to 0.00005.
2) There is a leakage of electrons from Mn atomic sphere. As there is no 
room for the larger sphere, you are to change the energy parameter in 
lstart program (instead of -6 default value take -8 Ry.)
I am sending you what I have received in this procedure, I have also 
changed Rmt's due to initrmt suggestion.

Best regards
   Lyudmila Dobysheva
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