WFK file has wrong file header?

[schumann]

Dear all,

I'm trying to run a phonon calculation at Gamma. Since my three-dataset-run (as in the examples) always gets killed with no reasonable error message, I tried to first calculate the WFKs to make my search for the error quicker.

Therefore I ran a GS calculation and then wanted to use the WFKs, where I get the following error message. It seems that the restart file has no code version of abinit in it. But I used version 5.8.4 which is the only one I ever had installed.

-P-0000 - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000 current calculation restart file
-P-0000 ------------------- ------------
-P-0000
-P-0000 calculation expects a wf_planewave | input file contains a wf_planewave
-P-0000 . ABINIT code version 5.8.4 | ABINIT code version
-P-0000
-P-0000 hdr_check: BUG -
-P-0000 input fform= 2 differs from disk file fform= 0.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...

Thanks in advance for your help.

Silvia Schumann

[mverstra]

fform = 0 means there was an error in the reading of the wf file. What is strange is that the beginning of the header is ok. Check the integrity of the file (was it overwritten or something?), and perhaps try to read it with cut3d to test it: ask cut3d to operate on the last band and k-point, in order to make it scan the whole file, and it should show any errors before then...

Otherwise we need more information on input file, abinit version, platform etc...

Good luck

Matthieu

[schumann]

After it tried cut3d, I had another idea concerning the input WFK I use. Since my fix works, I now would like to know something else.

My input file which reads the WFK consists of two datasets and in the first one I use "irdwfk 1" and in the .files ../xyz_i for input files while the WFK itself is named xyz_i_WFK. Obviously the first dataset looks for something else as the input_WFK. If I just use one dataset with the same .files it works. So I think I would have to rename the WFK in xyz_i_DS1_WFK.

irdwfk1 1 # Read wavefunctions from file

irdwfk2 1 # Read wavefunctions from file
getddk2 -1 # Uses as input ddk wfs the output of the dataset 2

But what do I do with the irdwfk2, which should expect xyz_i_DS2_WFK in that case?

I hope that I have not spread confusion with this post.

Silvia

[mverstra]

In multidataset mode, you usually want to use the get* variables: as you deduced, irdwfk imposes the filename for the current DS, with the input prefix (xyz_i_DS2 for DS2 irdwfk2 1)

you should be using
getwfk2 1 # read wf from DS 1 _output_

irdwfk1 1 will impose reading in from xyz_i_DS1_WFK, which you will have to copy yourself from somewhere else.

Matthieu

After it tried cut3d, I had another idea concerning the input WFK I use. Since my fix works, I now would like to know something else.

My input file which reads the WFK consists of two datasets and in the first one I use "irdwfk 1" and in the .files ../xyz_i for input files while the WFK itself is named xyz_i_WFK. Obviously the first dataset looks for something else as the input_WFK. If I just use one dataset with the same .files it works. So I think I would have to rename the WFK in xyz_i_DS1_WFK.

irdwfk1 1 # Read wavefunctions from file

irdwfk2 1 # Read wavefunctions from file
getddk2 -1 # Uses as input ddk wfs the output of the dataset 2

But what do I do with the irdwfk2, which should expect xyz_i_DS2_WFK in that case?

I hope that I have not spread confusion with this post.

Silvia