<div dir="auto"><div>I did not expect it to help. For some reason your broyd2001 is corrupted. The only reasons I can think are:</div><div dir="auto">1) You have some NaN in the file.</div><div dir="auto">2) You restarted with a pre-existing broyd* from some old run (you have to delete).</div><div dir="auto">3) Something else gave a NaN.</div><div dir="auto">4)...</div><div dir="auto"><br></div><div dir="auto">Unfortunately (or fortunately for me) I am on vacation, lying by a pool with poor internet. If you can put the whole directory somewhere I can look at it on Sunday or next week. I would prefer the whole directory so I can look for the unexpected.<br><br><div data-smartmail="gmail_signature" dir="auto">---<br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, Dec 8, 2022, 14:27 Karel Vyborny <<a href="mailto:vybornyk@fzu.cz" target="_blank" rel="noreferrer">vybornyk@fzu.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Unfortunately, this does not help. After I remove the ACTION argument, the <br>
crash happens the same as before. The full error statement is<br>
<br>
Image PC Routine Line Source<br>
mixer 0000000000486793 Unknown Unknown Unknown<br>
mixer 00000000004B61FC Unknown Unknown Unknown<br>
mixer 000000000045F446 qmix9_ 410 qmix9.f<br>
mixer 000000000041AD1E MAIN__ 1545 mixer.F<br>
mixer 0000000000404ADE Unknown Unknown Unknown<br>
<a href="http://libc-2.31.so" rel="noreferrer noreferrer noreferrer" target="_blank">libc-2.31.so</a> 000014F9FB965D0A __libc_start_main Unknown Unknown<br>
mixer 00000000004049EA Unknown Unknown Unknown<br>
<br>
and at line 410, qmix9.f reads the file case.broyd2001 which to my amateur <br>
eyes looks just fine:<br>
<br>
-rw-r--r-- 1 vybornyk users 401696 Dec 8 09:33 FeRh.broyd1<br>
-rw-r--r-- 1 vybornyk users 208 Dec 8 09:33 FeRh.broyd2<br>
-rw-r--r-- 1 vybornyk users 401456 Dec 8 09:33 FeRh.broyd2001<br>
<br>
I mean that comparing this calculation to something else simple, aluminium <br>
(again, spin polarised to keep things the same in both cases) I can see <br>
no obvious difference:<br>
<br>
-rw-r--r-- 1 vybornyk users 125760 Dec 8 09:40 Al.broyd1<br>
-rw-r--r-- 1 vybornyk users 656 Dec 8 09:40 Al.broyd2<br>
-rw-r--r-- 1 vybornyk users 125520 Dec 8 09:40 Al.broyd2001<br>
<br>
This latter calculation finishes without any troubles.<br>
<br>
Best regards,<br>
<br>
Karel<br>
<br>
<br>
<br>
On Wed, 7 Dec 2022, Peter Blaha wrote:<br>
<br>
> You did not tell us the full error statement, because I would hope that <br>
> it also gives the subroutine and a line number, where the crash happens.<br>
><br>
> Anyway, please try the following:<br>
><br>
> SRC_mixer/qmix9.f<br>
><br>
> ! Note to LDM: restore the errors here, on rare occaisions this <br>
> can crash<br>
> open(33,file=fname2,status='old',form='unformatted',ACTION='READ',err=6003)<br>
><br>
> In this open statement, remove the "ACTION='READ' argument.<br>
><br>
> We have some problems in opening non-exisitng unformatted files in <br>
> READ-only mode with some ifort versions.<br>
><br>
><br>
><br>
> Am 06.12.2022 um 16:12 schrieb Karel Vyborny:<br>
>> Right, my apologies.<br>
>><br>
>> Just 1000 k-points, RKMAX=7, GMAX=12, and PBE functional. This was a <br>
>> very basic setup and I got puzzled that what used to work before <br>
>> suddenly runs into troubles (with newer version). The kind of error<br>
>><br>
>> forrtl: severe (39): error during read, unit 33, file ..../FeRh.broyd2001<br>
>><br>
>> did not seem to me like having much to do with input parameters. Did <br>
>> you mean Check-mixing?<br>
>><br>
>> :DIS : CHARGE DISTANCE ( 1.3576701 for atom 2 spin 1) <br>
>> 2.8250267<br>
>> :PLANE: PW TOTAL 7.3740 DISTAN 4.45E+00 % 6.03E+01<br>
>> :CHARG: CLM/ATOM 212.0724 DISTAN 7.62E-01 % 3.59E-01<br>
>> :MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.01018<br>
>> :ENE : *WARNING** TOTAL ENERGY IN Ry = -24232.61180558<br>
>><br>
>> Is there anything else I can look for? Thanks,<br>
>><br>
>> Karel<br>
>><br>
>><br>
>><br>
>><br>
>> On Tue, 6 Dec 2022, Laurence Marks wrote:<br>
>><br>
>>> You have not provided enough information for me or anyone else to <br>
>>> even start<br>
>>> to guess. Please follow the "Nettiquette" with much more <br>
>>> information. For<br>
>>> instance RKMAX, K-pts, functional, gmax, oversampling, output of<br>
>>> check_lapw...<br>
>>><br>
>>> ---<br>
>>> Professor Laurence Marks<br>
>>> Department of Materials Science and Engineering<br>
>>> Northwestern University<br>
>>> <a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>
>>> "Research is to see what everybody else has seen, and to think what <br>
>>> nobody<br>
>>> else has thought" Albert Szent-Györgyi<br>
>>><br>
>>> On Tue, Dec 6, 2022, 20:12 Karel Vyborny <<a href="mailto:vybornyk@fzu.cz" rel="noreferrer noreferrer" target="_blank">vybornyk@fzu.cz</a>> wrote:<br>
>>> Dear Wien2k users,<br>
>>> the following problem occurs only for version 21.1 while the SCF<br>
>>> cycle<br>
>>> converges in 16 steps using version 14.2; I'm trying to converge<br>
>>> the total<br>
>>> energy of FeRh in antiferromagnetic phase (so as to compare it<br>
>>> to the<br>
>>> ferromagnetic one later) and I'm using the attached .struct and<br>
>>> .inst<br>
>>> files. The first cycle runs without any trouble, and at the end<br>
>>> of the<br>
>>> second one, mixer complains "error during read, unit 33" which<br>
>>> is the<br>
>>> .broyd2001 file. The file mixer.error says... well, "Error in<br>
>>> MIXER". The<br>
>>> same happens if I take the converged density from version 14 and<br>
>>> try to<br>
>>> continue converging (say with stricter criteria) in the new<br>
>>> version.<br>
>>> I know that between versions 14 and 21 (or today), mixer was<br>
>>> substantially improved but was not able to figure out what was<br>
>>> going<br>
>>> wrong now. Other systems run just fine on my installation and<br>
>>> any advice<br>
>>> would be appreciated!<br>
>>><br>
>>> Best regards,<br>
>>><br>
>>> KV<br>
>>><br>
>>><br>
>>> --- x ---<br>
>>> dr. Karel Vyborny<br>
>>> Fyzikalni ustav AV CR, v.v.i.<br>
>>> Cukrovarnicka 10<br>
>>> Praha 6, CZ-16253<br>
>>> tel: +420220318459<br>
>>><br>
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>>><br>
>>><br>
>><br>
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><br>
> -- <br>
> -----------------------------------------------------------------------<br>
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-158801165300<br>
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</blockquote></div></div></div>