[Wien] lapw2 error

Parker, David S. parkerds at ornl.gov
Mon Jan 9 21:27:59 CET 2012


Dear all, I am attempting to run an mBJ scf calculation on tetragonal CuInS2.  I have already run the non-mbJ scf calculation and am attempting to set up the *vresp files to run the mBJ calculation.  Here is what happens:

dp3 at head:CuInS2$ run_lapw -NI -i 1
 LAPW0 END
 LAPW1 END
forrtl: severe (64): input conversion error, unit 1001, file /home/dp3/CuInS2/031
Image              PC                Routine            Line        Source
lapw2c             000000000051FF9D  Unknown               Unknown  Unknown
lapw2c             000000000051EAA5  Unknown               Unknown  Unknown
lapw2c             00000000004BE0F9  Unknown               Unknown  Unknown
lapw2c             00000000004780F8  Unknown               Unknown  Unknown
lapw2c             0000000000477908  Unknown               Unknown  Unknown
lapw2c             000000000049A83B  Unknown               Unknown  Unknown
lapw2c             0000000000460CB2  outp_                     180  outp.f
lapw2c             00000000004531C5  l2main_                  1710  l2main_tmp_.F
lapw2c             000000000045C7A3  MAIN__                    546  lapw2_tmp_.F
lapw2c             0000000000403E0C  Unknown               Unknown  Unknown
libc.so.6          00002B9F7642A586  Unknown               Unknown  Unknown
lapw2c             0000000000403D09  Unknown               Unknown  Unknown

>   stop error

I am using version 10.1 and have identical problems with two other isostructural materials. Has anyone else experienced this problem?

I attach the case.in0 file.  Thanks in advance, David Parker

TOT   13    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
R2V      IFFT      (R2V)
  40  40  90    2.00  1    min IFFT-parameters, enhancement factor, iprint


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