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<div class="moz-cite-prefix">As previously discussed on the mailing
list
(<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html</a>),
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.<br>
<br>
On 9/9/2012 2:04 PM, Xiahan Sang wrote:<br>
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<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">Hi, everyone,<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">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:<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">1. Prepare the
input files for an usual PBE (or LDA) calculation:<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">init -b -numk
10000 -vxc 13 -rkmax 10<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">2. Replace “NR2V”
by “R2V” in case.in0 and then Create case.inm_vresp (cp
$WIENROOT/SRC templates/case.inm vresp case.inm_vresp).<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">3. Run the PBE
(or LDA) calculation (does not need to be well converged):<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">run_lapw -cc
0.0001<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">4. save lapw of
the calculation<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">save_lapw case_Cu<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">5. Edit case.in0
and choose indxc=28 (MBJ)<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">6. cp case.in0
case.in0_grr and choose indxc=50 in case.in0_grr<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">7. Choose “PRATT”
in case.inm and try a mixing factor of 0.2<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">8. Run the MBJ
calculation with run_lapw:<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">run_lapw -cc
0.0001<o:p></o:p></span></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span
style="font-family:"Times New
Roman","serif";color:black">The first call
“lapw0 –grr” was successful. Then the program stopped at the
second lapw0:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">forrtl: severe (174):
SIGSEGV, segmentation fault occurred<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">Image
PC Routine Line
Source <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">lapw0
000000000040D71A cffti1_ 475
fftpack_helpers.f<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">lapw0
000000000040D6AA cffti_ 457
fftpack_helpers.f<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">lapw0
00000000004040E2 c3fft_1_ 119
fftpack_helpers.f<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">lapw0
000000000040DD29 fftpack_mp_c3fft_ 397
fft_modules.F<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">lapw0
000000000047256E vresp_ 106 vresp.F<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">lapw0
0000000000487920 xcpot3_ 147 xcpot3.F<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">lapw0
0000000000440CF5 MAIN__ 1935 lapw0.F<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">lapw0
00000000004039AC Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">libc.so.6
00000034B641D994 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"" lang="ZH-CN">lapw0
00000000004038B9 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"" lang="ZH-CN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">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:<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-family:"Times New
Roman","serif"">! SUBROUTINE
CFFTI(N,WSAVE)
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-family:"Times New
Roman","serif"">!
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-family:"Times New
Roman","serif"">! SUBROUTINE CFFTI
INITIALIZES THE ARRAY WSAVE WHICH IS USED IN <o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-family:"Times New
Roman","serif"">! BOTH CFFTF AND CFFTB.
THE PRIME FACTORIZATION OF N TOGETHER WITH <o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
style="font-family:"Times New
Roman","serif"">! A TABULATION OF THE
TRIGONOMETRIC FUNCTIONS ARE COMPUTED AND <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">! STORED IN WSAVE. <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">I suspect it is a memory
allocation problem but I have no idea how to solve this. Any
insight would be greatly appreciated.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Times New
Roman","serif"">Xiahan<o:p></o:p></span></p>
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