Difficulty in compiling "DOS projection in Bader volume"

Bader charge density analysis

Moderator: moderators

Post Reply
ross
Posts: 23
Joined: Mon Apr 06, 2009 1:25 am

Difficulty in compiling "DOS projection in Bader volume"

Post by ross »

Hi,

I tried to build the "DOS Projection in Bader Volumes "script into vasp5.2.2. An error occured:


/opt/intel/impi/4.1.0.024/bin64/mpiifort -FR -assume byterecl -I/opt/intel/mkl/include/fftw-FR -O0 -c main.f90
main.f90(114): error #6218: This statement is positioned incorrectly and/or has syntax errors.
PROGRAM VAMP
------^
main.f90(2860): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
7281 FORMAT(I4,' F= ',E14.8,' E0= ',E14.8,1X,' d E =',E12.6)
------------------------^
main.f90(2860): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
7281 FORMAT(I4,' F= ',E14.8,' E0= ',E14.8,1X,' d E =',E12.6)
--------------------------------------^
main.f90(2860): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
7281 FORMAT(I4,' F= ',E14.8,' E0= ',E14.8,1X,' d E =',E12.6)
--------------------------------------------------------^
main.f90(2715): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
7280 FORMAT(I4,' T= ',F6.0,' E= ',E14.8, &
------------------------------------^
main.f90(2716): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
& ' F= ',E14.8,' E0= ',E14.8,1X,' EK= ',E11.5, &
-----------------^
main.f90(2716): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
& ' F= ',E14.8,' E0= ',E14.8,1X,' EK= ',E11.5, &
-------------------------------^
main.f90(2716): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
& ' F= ',E14.8,' E0= ',E14.8,1X,' EK= ',E11.5, &
------------------------------------------------^
main.f90(2717): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
& ' SP= ',E8.2,' SK= ',E8.2)
------------------^
main.f90(2717): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
& ' SP= ',E8.2,' SK= ',E8.2)
-------------------------------^
main.f90(2612): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
72812 FORMAT(I4,' F(METAGGA)= ',E14.8,' E0(METAGGA)= ',E14.8)
---------------------------------^
main.f90(2612): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
72812 FORMAT(I4,' F(METAGGA)= ',E14.8,' E0(METAGGA)= ',E14.8)
--------------------------------------------------------^
main.f90(1133): remark #8290: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+3'.
& ' WEIMIN = ',F6.4,' energy-eigenvalue tresh-hold'/ &
-----------------------------^
main.f90(1075): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
& ' EDIFFG = ',E7.1,' stopping-criterion for IOM'/ &
-----------------------------^
main.f90(1064): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.
& ' EDIFF = ',E7.1,' stopping-criterion for ELM'/ &
-----------------------------^
compilation aborted for main.f90 (code 1)
make: *** [main.o] Error 1


Did I make some stupid mistake in add "USE mbdrpro" in main.F file? The revised main.F starts with:

USE mbdrpro
#include "symbol.inc"
#define usgrid
!****************** PROGRAM VASP Version 5.0 (f90)********************
! RCS: $Id: main.F,v 1.18 2003/06/27 13:22:18 kresse Exp kresse $

Any ideas? Thanks
ross
Posts: 23
Joined: Mon Apr 06, 2009 1:25 am

Re: Difficulty in compiling "DOS projection in Bader volume"

Post by ross »

I do have made a stupid mistake.
"USE mbdrpro" was put in a wrong place in main.F file. The right place should be after "PROGRAM VAMP". Like

PROGRAM VAMP
USE prec
USE mbdrpro
USE......
Post Reply