Problem with PRTCML variable  [SOLVED]

Total energy, geometry optimization, DFT+U, spin....

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elchatz
Posts: 15
Joined: Wed May 03, 2017 12:17 pm

Problem with PRTCML variable

Post by elchatz » Wed May 03, 2017 12:31 pm

I am having problesm with the prtcml and prtgeo variables.

When I try to set the variable to 1 in my SCF calculation
----------------------------------
iscf 5
nstep 200
toldfe 1.0d-8
prtcml 1
prtgeo 1
---------------------------------

I get the following output:

---------------------------------

--- !ERROR
src_file: chkvars.F90
src_line: 340
mpi_rank: 0
message: |
Found the token PRTCML in the input file.
This name is not one of the registered input variable names (see the Web list of input variables).
Action: check your input file. You likely mistyped the input variable.
...


leave_new: decision taken to exit ...

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 39856 RUNNING AT
= EXIT CODE

-------------------------------------------------------------------------------------------------------------------------------------


I am using abinit version 7.6.1
Last edited by elchatz on Fri May 26, 2017 2:27 pm, edited 1 time in total.

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Problem with PRTCML variable  [SOLVED]

Post by mverstra » Tue May 09, 2017 10:56 pm

The CML support of abinit has been removed - it was out of sync with the evolution of the CML format. See the new list of input variables

http://www.abinit.org/doc/helpfiles/for ... ables.html
Matthieu Verstraete
University of Liege, Belgium

elchatz
Posts: 15
Joined: Wed May 03, 2017 12:17 pm

Re: Problem with PRTCML variable

Post by elchatz » Thu May 11, 2017 3:15 pm

Thank you.

Is this te reason I am getting this error i GW too, or is it unrelated?

------------------------------------------------------------------------------------
--- !ERROR
src_file: chkvars.F90
src_line: 340
mpi_rank: 0
message: |
Found the token GETKSS in the input file.
This name is not one of the registered input variable names (see the Web list of input variables).
Action: check your input file. You likely mistyped the input variable.
-------------------------------------------------------------------------------------

elchatz
Posts: 15
Joined: Wed May 03, 2017 12:17 pm

Re: Problem with PRTCML variable

Post by elchatz » Thu May 11, 2017 3:59 pm

Thank you for your answer. I've downloaded the new test files for GW as well as I was copying from an older version.

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