The ABINIT Users Mailing List ( CLOSED )

[mamikon Gulian <mamikon.armen.gulian@gmail.com>]

Dev,

I was never able to solve this problem. 

Regarding so_psp one way to try is

so_psp 2
nspinor 2

but then the program gives asks that nbandkss be 0, so that no KSS file is made. 
 
I don't think ABINIT can make KSS files with HGH psp's. 

Sorry I can't give more help,

Mamikon

On Tue, Nov 3, 2009 at 12:59 PM, Dev Sharma <champbond1983@gmail.com> wrote:

hi mamikon,

You said u were getting

 
outkss.F90:355:WARNING
  Variable mpspso should be 1 !
 Program does not stop but _KSS file will not be created...

I think , you were using HGH pseudo potentials.
would you please explain , how u solved this problem ???
I have searched this on forum , and tried the option
so_psp 0 0 0
even with version 5.8.4, And mpspso variable is not in the input namelist.
Thanks
With regards,
Dev
,

On Fri, Oct 30, 2009 at 9:52 PM, mamikon Gulian <mamikon.armen.gulian@gmail.com> wrote:

Dev,

Do you get the usual files like DEN, DOS, etc.?

If yes, and you have written in the input file that the KSS file should be made it must give some error or warning if it does not form.

For example, once I had the same problem and in my log file there was the following WARNING:
 
outkss.F90:355:WARNING
  Variable mpspso should be 1 !
 Program does not stop but _KSS file will not be created...

Have searched for these warnings in the log file?

-Mamikon

On Fri, Oct 30, 2009 at 11:51 AM, Dev Sharma <champbond1983@gmail.com> wrote:

 hi mamikon,

I am using GGA.fhi PSPs. that is 39-Y.GGA.fhi, 23-V.GGA.fhi, 08-O.GGA.fhi.

thanks
take care
Dev
University of Delhi,
India

On Fri, Oct 30, 2009 at 8:56 PM, mamikon Gulian <mamikon.armen.gulian@gmail.com> wrote:

What PSP are you using?

On Fri, Oct 30, 2009 at 6:43 AM, Dev Sharma <champbond1983@gmail.com> wrote:

hi 2 all,

i want the output in KSS form ,but not geting it. Can anyobody,please help , where i am going wrong ?/

Thanks in advance

Dev

Univeristy of Delhi

India

 

Input file

 

ndtset 2

 

acell 13.4516  13.4516 11.8850

angdeg 90 90 90

ntypat 3

znucl 39 23 8

natom 24         

typat 1 1 1 1 2 2 2 2  3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3       

xangst              

             0.000000000   5.338725356    0.786162553

             3.559150238   1.779575118    3.930812762

             3.559150238   5.338725356    2.358487657

             0.000000000   1.779575118    5.503137866

             0.000000000   1.779575118    2.358487657

             3.559150238   5.338725356    5.503137866

             0.000000000   5.338725356    3.930812762

             3.559150238   1.779575118    0.786162553

             0.000000000   3.090765987    1.262891534

             3.559150238   6.649916224    4.407541744

             3.559150238   4.027534488    4.407541744

             0.000000000   0.468384251    1.262891534

             5.807109607   5.338725356    2.835216639

             4.870341106   1.779575118    5.979866849

             3.559150238   3.090765987    1.881758675

             0.000000000   6.649916224    5.026408885

             0.000000000   4.027534488    5.026408885

             3.559150238   0.468384251    1.881758675

             4.870341106   5.338725356    0.30943357

             5.807109607   1.779575118    3.45408378

             1.311190868   1.779575118    3.45408378

             2.247959369   5.338725356    0.30943357

             2.247959369   1.779575118    5.979866849

             1.311190868   5.338725356    2.835216639

ecut 10

 

nstep 100

iscf1 3

nband1 100

tolwfr1 1.0d-16

kptopt 1

ngkpt1  4 4 4

prtden 1

 

getden2   1

iscf2    -2

tolwfr2   1.0d-16

nband2  100

nbandkss2  110

kssform2  3

kptopt2    1

ngkpt2   4 4 4

symmorphi2   0

istwfk2   10*1