The ABINIT Users Mailing List ( CLOSED )

[hyello25@gmail.com]

Dear Abinit forum members:
   When I did the GW calculation of LaMnO3, if I use the T-M 
pseudopotentials(La.3.pspnc, Mn.7.pspnc, O.6.pspnc), it can go ahead with 
kssform=1 or kssform=3.
   However, when I use the H-G-H pseudopotentials(La.11.hgh, Mn.15.hgh, 
O.6.hgh),if I set kssform=1, it doesn't do the calculation at all,and the 
message in the log flie is:

 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency, jdtset= 1.

 chkinp: Checking input parameters for consistency, jdtset= 2.

 chkinp: Checking input parameters for consistency, jdtset= 3.

 leave_new : decision taken to exit ...
And if I do the SCF calculation at first to get the *.DEN file, the I do a 
calculation to get the *.KSS file, it can't go,and the message in log file is:
 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency.

 leave_new : decision taken to exit ...



 When I set kssform=3 with H-G-H pseudopotentials, it can go through, but I 
can't get the *_KSS.file, the message in the log is:
 Calculating and writing out Kohn-Sham electronic Structure file
 Using conjugate gradient wavefunctions and energies (kssform=3)

 outkss: ERROR -
 Variable mpspso should be 1 !!
 Program does not stop but _KSS file will not be created...
-P-0000  leave_test : synchronization done...

What does the variable mpspso mean?the module?

The GW calculation seems to be related to the choice of pseudopotentials.And 
can I do GW calculation with H-G-H pseupotentials?

   Best Regards,
                                                    

G.R. Qian
NJU CN