[QE-users] [SPAM] nscf calculation error

[Lorenzo Paulatto]

I had this sort of errors with the flang-based compilers, maybe the new 
Intel ifx could also cause this ?


On 3/25/24 11:05, Paolo Giannozzi wrote:
> I am afraid (for you) that the origin of your problem is in your 
> compiler. There is nothing wrong in your xml file: it looks exactly 
> like the one that I generate and subsequently read
>
> Paolo
> On 3/25/24 09:33, Максим Кузнецов wrote:
>> 25.03.2024, 11:02, "Paolo Giannozzi" <paolo.giannozzi at uniud.it>:
>>
>>     I don't see how what you describe may happen, unless:
>>     - you are reading data files produced by earlier code versions, or
>>     - you are using some exotic, little-tested option.
>>     Please provide the input data and maybe also the xml data 
>> produced in
>>     the scf run
>>
>>     Paolo
>>
>>     On 3/24/24 19:30, Максим Кузнецов wrote:
>>
>>
>>           Dear users,
>>           I encountered the following problem:
>>           sсf calculation works correctly, but when I try to run nscf
>>         calculation
>>           I get the following error:
>>              Atomic positions and unit cell read from directory:
>>                 ./out/KFeS2.save/
>>                 Message from routine qes_read:symmetriesType:
>>                 error reading nsym
>>    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>                 Error in routine qes_read: matrixType (10):
>>                 required attribute rank not found, can't read further,
>>         stopping
>>    %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>           However all tests in test-suite passed.
>>           QE version 7.3.1
>>           I'll be very grateful for reply!
>>
>>
>>
>>           Sincerely,
>>           Kuznetsov Maksim,
>>           Masters student,
>>           Kazan Federal University.
>>
>>     --
>>     Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>     Univ. Udine, via delle Scienze 208, 33100 Udine Italy, 
>> +39-0432-558216
>>
>>   Sincerely,
>>   Kuznetsov Maksim,
>>   Masters student,
>>   Kazan Federal University.
>
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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