[Wien] LAPW0 error in meta-GGA and mBJ calculations

[Xiahan Sang]

Hi, everyone,

I am running Wien version 12.1 with operating system Linux, fortran compiler
ifort 11.1 and mkl11.1. I am trying to use different functionals (LDA, GGA,
meta-GGA, hybrid functionals) to calculate electron density for pure Cu. The
calculation is successful for any GGA functional. But there is an "LAPW0
stop error" if I ran meta-GGA and mBJ, following the steps from the UG. For
example, for mBJ calculation, the steps are:

1. Prepare the input files for an usual PBE (or LDA) calculation:

init -b -numk 10000 -vxc 13 -rkmax 10

2. Replace "NR2V" by "R2V" in case.in0 and then Create case.inm_vresp (cp
$WIENROOT/SRC templates/case.inm vresp case.inm_vresp).

3. Run the PBE (or LDA) calculation (does not need to be well converged):

run_lapw -cc 0.0001

4. save lapw of the calculation

save_lapw case_Cu

5. Edit case.in0 and choose indxc=28 (MBJ)

6. cp case.in0 case.in0_grr and choose indxc=50 in case.in0_grr

7. Choose "PRATT" in case.inm and try a mixing factor of 0.2

8. Run the MBJ calculation with run_lapw:

run_lapw -cc 0.0001

The first call "lapw0 -grr" was successful. Then the program stopped at the
second lapw0:

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image              PC                Routine            Line        Source


lapw0              000000000040D71A  cffti1_                   475
fftpack_helpers.f

lapw0              000000000040D6AA  cffti_                    457
fftpack_helpers.f

lapw0              00000000004040E2  c3fft_1_                  119
fftpack_helpers.f

lapw0              000000000040DD29  fftpack_mp_c3fft_         397
fft_modules.F

lapw0              000000000047256E  vresp_                    106  vresp.F

lapw0              0000000000487920  xcpot3_                   147  xcpot3.F

lapw0              0000000000440CF5  MAIN__                   1935  lapw0.F

lapw0              00000000004039AC  Unknown               Unknown  Unknown

libc.so.6          00000034B641D994  Unknown               Unknown  Unknown

lapw0              00000000004038B9  Unknown               Unknown  Unknown

 

I got exactly the same error message if I ran meta-GGA vxc=12 following the
steps in the UG. I also tried different rkmax and numk numbers, or
spin-polarized calculation and the problem still exists. I checked the
subroutine CFFTI in line 457 in fftpack_helpers.f:

!     SUBROUTINE CFFTI(N,WSAVE)


!


!     SUBROUTINE CFFTI INITIALIZES THE ARRAY WSAVE WHICH IS USED IN


!     BOTH CFFTF AND CFFTB. THE PRIME FACTORIZATION OF N TOGETHER WITH


!     A TABULATION OF THE TRIGONOMETRIC FUNCTIONS ARE COMPUTED AND


!     STORED IN WSAVE.  

I suspect it is a memory allocation problem but I have no idea how to solve
this. Any insight would be greatly appreciated.

 

Xiahan

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