llodeiro / densitytool Goto Github PK

Thank you for providing such a good program. I have encountered a problem in the calculation process and need your help urgently. When running DOPCA, some PARCHG files can run normally, and some files have error prompts, such as PARCHG.0486.0001 prompts an error, but the adjacent band numbers PARCHG.0485.0001 and PARCHG.0487.0001 can be calculated.

At line 207 of file DENSITYTOOL.F90 (unit = 12, file = 'PARCHG.0486.0001')
Fortran runtime error: Bad real number in item 14044038 of list input

Error termination. Backtrace:
#0 0x445170 in read_real
at ../.././libgfortran/io/list_read.c:2026
#1 0x4473ec in list_formatted_read_scalar
at ../.././libgfortran/io/list_read.c:2180
#2 0x412555 in ???
#3 0x42bcdc in ???
#4 0x467ac3 in ???
#5 0x400d50 in ???
Could you provide an input document (INCAR) for calculating PARCHG? Thank you very mach! Looking forward to your reply.

Thanks for sharing such a excellent package which was used to obtain the LDOS from the outfiles of VASP.
I tested the examples on the github(https://github.com/llodeiro/DensityTool/Examples) , the tool work well! However, when I applied it to my own files, I get some trouble that the DENSITYTOOL.OUT would report the error :

At line 205 of file DENSITYTOOL.F90 (unit = 12, file = 'PARCHG.0623.0001')
Fortran runtime error: End of file

Error termination. Backtrace:
#0 0x2afc36e7bb59 in read_sf
at ../.././libgfortran/io/transfer.c:395
#1 0x2afc36e78a56 in read_default_char1
at ../.././libgfortran/io/read.c:420
#2 0x2afc36e7d074 in formatted_transfer_scalar_read
at ../.././libgfortran/io/transfer.c:1591
#3 0x2afc36e7de8c in formatted_transfer
at ../.././libgfortran/io/transfer.c:2270
#4 0x4128ec in ???
#5 0x4010ec in ???
#6 0x2afc3784d554 in ???
#7 0x40111c in ???
#8 0xffffffffffffffff in ???

By the way, can you provide the INCAR of the example MAPI/PBI , which obtains the PARCHG?

Thank you for sharing such an excellent program. I have read the User_Manual but am not sure how to set the value of variable Lbox (please see the below).

#################################################
###VARIABLES NEEDED FROM PREVIOUS VASP CALCULATION

Ni = 640 # Number of points along r_i

Lbox = 75.199695 # Box length along r_i
#################################################

Also, I would like to know how to set parameters to get a series of PARCHG files according to the link below.

https://www.vasp.at/wiki/index.php/Band_decomposed_charge_densities

It would be very helpful if you could provide an example of how to use VASP to calculate a series of PARCHG files for users who are not familiar with VASP.

Thank you very much.

When I tried compiling with ifort on our campus compute cluster all of the STOP commands result in an error due to the use of a non-constant expression in the argument. Could you specify which versions of ifort or gfortran worked for compiling as is?

DENSITYTOOL.F90(240): error #6345: Either a PAUSE, STOP or ERROR STOP statement has an invalid argument.
      IF (OPEN_ERROR > 0) STOP 'An error occurred while creating the file '//TRIM(ONAME)//', the file already exists'
----------------------------------------------------------------------------------------^

I wanted to include the fix I used below in case anyone runs into this in the near future. The fix is simply to remove the variable from the error message which is of course less helpful than your original design.

sed '/IF (OPEN_ERROR > 0) STOP/s/STOP .*/STOP "An IO error occurred."/' DENSITYTOOL.F90 > DensityTool.F90