Proper use of getkss variable

jmullen · Post by **jmullen** » Tue Oct 19, 2010 9:44 pm

Hello all,

I am a bit confounded by separating runs from one giant file to multiple input files so I can reuse the KSS data in GW calculations. I want to run the SCF calculation and then generate the KSS data in order to continue the next step of converging the screening configuration.
For example, I want to run (the geometry is left out for brevity)

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ndtset    2 
                                                                                        
# Dataset 1: SCF                                                                         
prtden1 1                                                                                
istwfk *1                                                                                
                                                                                         
# Dataset 2: KSS file                                                                    
iscf2 -2                                                                                 
getden2 -1                                                                               
nband2 8                                                                                 
nbandkss2 300

then I want to run the SCR stuff

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#Dataset 3: SCreening                                                                   
optdriver 3                                                                             
getkss ?         # question mark is for number that I thought should be 2                                                                 
ecutwfn 15                                                                              
ecuteps 10                                                                              
ppmfrq 16.7 eV

When I run all these at once (1 file), I use getkss -1 and, if I understand correctly, I should use getkss 2 in order to get access to output files from part 2 of the first run. However, when I do this, I get the following error

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reading Fortran Kohn-Sham structure file gri_KSS
     
 m_io_kss.F90:1070:ERROR
 Opening file: gri_KSS as old                                                            
-P-0000
-P-0000  leave_new : decision taken to exit ...

I do not have any files labeled as gri***** in my directory structure as output from the first set of calculations, only gro_DS2_KSS (and other DS2 output files). What am I misunderstanding about the getkss flag ?

Thanks
Jeff Mullen
NCSU Physics

jmullen · Post by **jmullen** » Thu Oct 21, 2010 9:44 pm

I figured it out. My mistake was assuming the inputs and outputs were managed in flags in the configuration file. Simply copying the KSS output file to the gri_KSS file that the system was looking for accomplished the task.

Cheers
Jeff Mullen
NCSU Physics

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Proper use of getkss variable

Proper use of getkss variable

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