internal error: use XML_INCAR_V instead LORBIT

[yilmaz]

somebody please help me.

i get a system error like:
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead LORBIT


anytime i set LORBIT=11 and submit a pbs file on SGI machine on 16 procesors.
am i missing any library?
thanks alot in advance.

[admin]

I fear you will have to do some debugging to figure out the reason for the error.
The relevant lines are located in reader.F:
(lines after
! read in LORBIT in vasp.4.6.X)

LORBIT_=.FALSE.
LORBIT=0
CALL RDATAB(LOPEN,'INCAR',IU5,'LORBIT','=','#',';','L', &
& IDUM,RDUM,CDUM,LORBIT_,CHARAC,N,1,IERR)
IF (IERR==5) THEN
CALL RDATAB(LOPEN,'INCAR',IU5,'LORBIT','=','#',';','I', &
& LORBIT,RDUM,CDUM,LDUM,CHARAC,N,1,IERR)
ELSE
IF (LORBIT_) LORBIT=5
ENDIF

IF (((IERR/=0).AND.(IERR/=3)).OR. &
& ((IERR==0).AND.(N=0) &
WRITE(IU0,*)'Error reading item ''LORBIT'' from file INCAR.'
GOTO 150
ENDIF
!TEST!!!!!
WRITE(*,*) N
!TEST!!!!
CALL XML_INCAR('LORBIT','L',IDUM,RDUM,CDUM,LORBIT_,CHARAC,N)

The problematic call is XML_INCAR. Insert the indicated lines (!TEST!!!),
recompile and
run the code. N should be 1 or 0. If this is not the case the compiler has
incorrectly compiled RDATAB (vasp.4.lib/rdatab.X). If it is 0 or 1, it is most likely the module
xml.F that was not correctly compiled. Try to decrease the
optimisation for the problematic routines in the makefile and recompile again.

[apadilha]

I am receiving exactly the same message when I use LORBIT = 10 or 11 and HSE functional in vasp 5.3.3.

I tried to debug inserting the lines above and it looks like N = 2, from my output:

Code: Select all

2
?internal?error:?XML_INCAR?called?with?a?vector,?use?XML_INCAR_V?instead?LORBIT?

Then I looked for the RDATAB routine and found it in the rdatb.F file in the lib directory. I tried to compile just this file using 00 and also no optimization flag at all (mpiifort 12.1.0.233 from Intel composer xe_2011_sp1.6.233) and it looks ok until the linking, when i receive this message:

Code: Select all

main.o:?In?function?`vamp':
/home/a.c.padilha/sources/vasp.5.3.3/vasp.5.3/main.f90:607:?undefined?reference?to?`rdatab_'
/home/a.c.padilha/sources/vasp.5.3.3/vasp.5.3/main.f90:2222:?undefined?reference?to?`rdatab_'
/home/a.c.padilha/sources/vasp.5.3.3/vasp.5.3/main.f90:2235:?undefined?reference?to?`rdatab_'
/home/a.c.padilha/sources/vasp.5.3.3/vasp.5.3/main.f90:2611:?undefined?reference?to?`rdatab_'
main_mpi.o:?In?function?`main_mpi_mp_init_mpi_':
main_mpi.f90:(.text+0x155):?undefined?reference?to?`rdatab_'
main_mpi.o:main_mpi.f90:(.text+0x450):?more?undefined?references?to?`rdatab_'?follow
make:?**?[vasp]?Erro?1

Any clue?
<span class='smallblacktext'>[ Edited Thu Mar 07 2013, 11:00PM ]</span>