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

[Gavin Abo]

As previously discussed on the mailing list 
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html), 
there is an array handling problem in the fftpack routine.  You should 
be able to remove the error by using the fftw3 (or older fftw2) library 
instead.

On 9/9/2012 2:04 PM, Xiahan Sang wrote:
>
> 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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