<div>Dear Prof. Lawrance & Gavin-Abo, </div><div> </div><div>i've not tested the latest version of Wien2k but, let me mention one more place where real*4 are used that is in the creation of case.klist_band. </div><div>
</div><div>for any complicated coordinate in the k-path (mainly in monoclinic systems) by using Xcrysden, the multiplier goes shooting high and coordinate value exceeds real*4 consequently printing <strong><font size="4">****</font></strong> in places of k-point coordinates in case.klist_band file. </div>
<div> </div><div>the XcrySden developers claim it to be on part of Wien2k where it insists on real value but restricts it to 4 digits.</div><div> </div><div>if possible, please also look into it and of-course suggest me a solution as i'm quite not a linux guy.</div>
<div> </div><div>regards,</div><div> </div><div><br><br> </div><div class="gmail_quote">On Mon, Jul 30, 2012 at 5:54 AM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
<blockquote style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid" class="gmail_quote">Almost certainly it is trickier than this. I expect that -O1 is<br>
truncating relevant variables to real*4 which is leading to problems.<br>
With -O2 the compiler may well be not bothering to truncate and, at<br>
the end of the space allocated for the variable, by luck the correct<br>
values are present. This is luck; the same type of bug can in other<br>
cases lead to segmentation violations when code gets overwritten.<br>
<br>
N.B., I think there are only two places where real*4 variables are<br>
used, in parts of aim and for storage of the Hamiltonian in lapw1.<br>
Everything else should be real*8.<br>
<div class="im HOEnZb"><br>
On Sun, Jul 29, 2012 at 3:05 PM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br>
> I didn't use -r8. However, you are right. The scf cycle works<br>
> correctly if I use "-O1 -r8".<br>
><br>
> So the higher optimizations -O2 and -O3 must be invoking the use of -r8,<br>
> whereas -O0 and -O1 should be using the default -r4.<br>
><br>
> On 7/29/2012 1:40 PM, Laurence Marks wrote:<br>
</div><div class="HOEnZb"><div class="h5">>> I have not tested, but it looks like you are probably right. There may<br>
>> be other cases where variables are not explicitly defined to be 8<br>
>> bytes which are normally hidden by the use of "-r8". Did you use -r8?<br>
>><br>
>> On Sun, Jul 29, 2012 at 1:57 PM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br>
>>> Dear Prof. Blaha,<br>
>>><br>
>>> Thanks, the scf cycle runs correctly using -O2 or -O3 with the new<br>
>>> files for the "fftpack" routines. However, the scf cycle of the TiC<br>
>>> example does not converge with -O1 (in the lapw0 makefile) with wrong<br>
>>> values in TiC.output0 such as the plane wave contribution. I don't<br>
>>> know whether the problem is reproducible on another system.<br>
>>><br>
>>> It seems to be due to "IMPLICIT REAL*8 (A-H,O-Z)" not being in the<br>
>>> PIMACH function at the end of the fortran file fftpack_helpers.f.<br>
>>> This line is in the function in the old file zfft3d.F.<br>
>>><br>
>>> Kind Regards,<br>
>>><br>
>>> Gavin<br>
>>><br>
>>> On Thu, Jul 26, 2012 at 1:42 AM, Peter Blaha<br>
>>> <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
>>>> Thank's for the report.<br>
>>>><br>
>>>> The problem concerns lapw0, when compiled in sequential mode WITHOUT<br>
>>>> -DFFTW2 or -DFFTW3<br>
>>>> in the Makefile (i.e. using the old "fftpack" routines instead of the new<br>
>>>> and faster fftw library).<br>
>>>><br>
>>>> The fix suggested in the mail below does not work. Instead, you have to<br>
>>>> replace the 3 attached<br>
>>>> subroutines and recompile. (eramps.f, fft_modules.F fftpack_helpers.f)<br>
>>>><br>
>>>> A corrected version is on the web.<br>
>>>><br>
>>>> PB<br>
>>>><br>
>>>><br>
>>>> Am 25.07.2012 23:21, schrieb Gavin Abo:<br>
>>>>> Dear Prof. Blaha,<br>
>>>>><br>
>>>>> When I run the TiC example with WIEN2k 12 "without" k-point or mpi<br>
>>>>> parallelization, the program stops in lapw2 with the error shown below.<br>
>>>>> Here lapw2 cannot read the TiC.energy<br>
>>>>> file, because it is missing data in it as lapw0 gives bad output such as a<br>
>>>>> Density Integral with the value NaN in TiC.output0.<br>
>>>>><br>
>>>>> The problem seems to be related to the new fft module.<br>
>>>>><br>
>>>>> If lines 536-538 and 612-614 in SRC_lapw0/fft_modules.F:<br>
>>>>><br>
>>>>> N2 = N+N<br>
>>>>> DO 117 I=1,N2<br>
>>>>> C(I) = CH(I)<br>
>>>>><br>
>>>>> are both changed to:<br>
>>>>><br>
>>>>> DO 117 I=1,N<br>
>>>>> C(I) = CH(I)<br>
>>>>><br>
>>>>> Then, the error goes way. On my system, N was the number 64. The array C<br>
>>>>> had a size of 64, such that the loop is indexing outside the array (N2 =<br>
>>>>> 128).<br>
>>>>><br>
>>>>> In Wien2k 11, TiC.output0 had:<br>
>>>>><br>
>>>>> PLANE WAVE CONTRIBUTION -0.235589<br>
>>>>> :DEN : DENSITY INTEGRAL = -754.35311720 (Ry)<br>
>>>>><br>
>>>>> In Wien2k 12 with both changes made in fft_modules.F, TiC.output0 had:<br>
>>>>><br>
>>>>> PLANE WAVE CONTRIBUTION -0.049778<br>
>>>>> :DEN : DENSITY INTEGRAL = -753.97972930 (Ry)<br>
>>>>><br>
>>>>> The density integral value is about the same, but the plane wave<br>
>>>>> contribution value may be significantly different. So I'm not completely<br>
>>>>> sure if my change is correct.<br>
>>>>> Therefore, please let me know if a different change is needed.<br>
>>>>><br>
>>>>> Thanks,<br>
>>>>><br>
>>>>> Gavin<br>
>>>>><br>
>>>>> forrtl: severe (59): list-directed I/O syntax error, unit 30, file<br>
>>>>> /home/gavin/wien/wiendata/TiC/TiC.energy<br>
>>>>> Image PC Routine Line Source<br>
>>>>> lapw2 000000000053676A Unknown Unknown Unknown<br>
>>>>> lapw2 0000000000535266 Unknown Unknown Unknown<br>
>>>>> lapw2 00000000004DFA30 Unknown Unknown Unknown<br>
>>>>> lapw2 000000000049BDEF Unknown Unknown Unknown<br>
>>>>> lapw2 000000000049B2F7 Unknown Unknown Unknown<br>
>>>>> lapw2 00000000004C10B3 Unknown Unknown Unknown<br>
>>>>> lapw2 0000000000437F93 fermi_tetra_ 516 fermi_tmp_.F<br>
>>>>> lapw2 0000000000437423 fermi_ 111 fermi_tmp_.F<br>
>>>>> lapw2 00000000004721BA MAIN__ 278 lapw2_tmp_.F<br>
>>>>> lapw2 0000000000403C9C Unknown Unknown Unknown<br>
>>>>> libc.so.6 00002B3BE2AF5C8D Unknown Unknown Unknown<br>
>>>>> lapw2 0000000000403B99 Unknown Unknown Unknown<br>
>>>>><br>
>>>> --<br>
>>>><br>
>>>> P.Blaha<br>
>>>> --------------------------------------------------------------------------<br>
>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
>>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
>>>> Email: <a href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW:<br>
>>>> <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
>>>> --------------------------------------------------------------------------<br>
>>>><br>
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>><br>
>><br>
><br>
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<br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><b><u>محمد ارشد فرحان</u></b><br>Dept of Chemistry,<br>Pohang Univ of Sci & Tech<br>Pohang, Republic of Korea<br><br>