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bug in ypp -r version 4.0
Posted: Thu Feb 04, 2016 10:17 pm
by javad
Dear Yambo developpers
I tried the BZ energy RIM analyzer in ypp 4.0
but when I do ypp -r nothing appears,
while in yambo 3.4.1 I get the input as explained in the webpage
http://www.yambo-code.org/input_file/ypp/ypp_rim.php
what can I do to solve this problem?
regards
Javad
Re: bug in ypp -r version 4.0
Posted: Fri Feb 05, 2016 8:25 am
by Daniele Varsano
Dear Javad,
this feature has been substituted with the command:
Thanks for noticing, we will update the documentation.
Best,
Daniele
Re: bug in ypp -r version 4.0
Posted: Fri Feb 05, 2016 12:01 pm
by javad
Dear Daniele
thank you for the reply, but now I have another problem,
when I generate the input with ypp -k r
bzgrids # [R] BZ Grid
Random_Grid # [R] Random grids
#NoWeights # Do not print points weight
cooOut= "rlu" # Points coordinates (out) cc/rlu/iku/alat
BZ_random_Nk=0 # BZ Random points to be printed
there is not more the variable
BZ_RIM_path= "." # Path to the SAVE folder with the RIM DB1
to read the folder with the new k-points.
regards
Javad
Re: bug in ypp -r version 4.0
Posted: Fri Feb 05, 2016 12:47 pm
by Davide Sangalli
Dear Javad,
sorry, we still have to update the documentation.
With the previous version ypp -r was the same input file was used to do two separate things:
1) generate a list of random kpts given in output
2) do the mapping from the grid of kpts you are working with (i.e. a 4x4x4 regular grid in your SAVE) to another grid with different kpts (i.e the random grid)
Some variable were needed for step 1, other for step 2
Now the two thing are done with two different commands
1) ypp -k r create the input file to generate a list of random kpts
2) ypp -m create the input file for the mapping
In particular for the mapping you will find the variable which you can fill with one (or more) paths
One is required.
%DbGd_DB1_paths
"path1"
"path2"
%
Best,
D.
Re: bug in ypp -r version 4.0
Posted: Tue Feb 09, 2016 9:40 am
by javad
Dear Davide
sorry but the -m option is not included in the present version of ypp
Code: Select all
Tool: ypp 4.0.2 rev.90
Description: Y(ambo) P(ost) P(rocessor)
-h :Short Help
-H :Long Help
-J <opt> :Job string identifier
-V <opt> :Input file verbosity [opt=gen,qp,all]
-F <opt> :Input file
-I <opt> :Core I/O directory
-O <opt> :Additional I/O directory
-C <opt> :Communications I/O directory
-N :Skip MPI initialization
-S :DataBases fragmentation
-k <opt> :BZ Grid generator [(k)pt,(q)pt,(s)hifted,(h)igh symmetry]
-q :Generate/modify a quasi-particle database
-w :Wannier 90 interface
-b :Read BXSF output generated by Wannier90
-e <opt> :Excitons [(s)ort,(sp)in,(a)mp,(w)ave]
-s <opt> :Electrons [(w)ave,(d)ensity,(m)ag,do(s),(b)ands]
-f :Free hole position [excitons plot]
-r :BZ energy RIM analyzer
-n :Remove symmetries not consistent with an external perturbation
if I run ypp -m the program tells me that this option does not exist
Code: Select all
This is ypp 4.0.2 rev.90
Usage: ypp -h -H -J <opt> -V <opt> -F <opt> -I <opt> -O <opt> -C <opt> -N -S -k <opt> -q -w -b -e <opt> -s <opt> -f -r -n
Try `ypp -H' for more information
Javad
Re: bug in ypp -r version 4.0
Posted: Tue Feb 09, 2016 10:37 am
by Davide Sangalli
Dear javad,
you are right. We did not update the driver/ypp.h file with the last revision.
Please find attached the fixed version of the file. Just put it in the driver folder and recompile ypp.
Otherwise, if you are using the svn version, just run "svn up".
Best,
D