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 1 -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 PCRoutineLine Source
lapw0 0040D71A cffti1_ 475 fftpack_helpers.f
lapw0 0040D6AA cffti_457 fftpack_helpers.f
lapw0 004040E2 c3fft_1_ 119 fftpack_helpers.f
lapw0 0040DD29 fftpack_mp_c3fft_ 397 fft_modules.F
lapw0 0047256E vresp_106 vresp.F
lapw0 00487920 xcpot3_ 147 xcpot3.F
lapw000440CF5 MAIN__ 1935 lapw0.F
lapw0 004039AC Unknown Unknown Unknown
libc.so.6 0034B641D994 Unknown Unknown Unknown
lapw0 004038B9 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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