[QE-users] volume optimization

[dariusz.chrobak at us.edu.pl]

Thank you for quick and kind reply. Thanks to you and your colleagues
for QE. 

BR, 

DCh  

W dniu 2021-11-25 18:36, Paolo Giannozzi napisał(a):

> Thank you for reporting this, it will be fixed in the next version. Meanwhile, do not set all forces to zero. Explanation: the new code no longer computes the forces (because you set all of them to zero). Unfortunately it still uses them, but they are not initialized and produce funny numbers. 
> 
> Hint: if something that used to work doesn't work any longer, a "diff" between the old and new output may sometimes quickly reveal why. 
> 
> Paolo 
> 
> On Thu, Nov 25, 2021 at 3:06 PM <dariusz.chrobak at us.edu.pl> wrote: 
> 
>> Dear Developer and Users, 
>> 
>> I am wondering if somebody encountered the error: 
>> 
>> "Error in routine checkallsym (1): some of the original symmetry operations not satisfied" 
>> 
>> when using cell_dofree='volume' option with QE6.8 (openblas, scalapack, gnu, openmpi).  Interestingly the error does not appear when use of earlier versions of QE, eg. 6.7.  
>> 
>> The input file contains: 
>> 
>> &control
>> calculation='vc-relax', restart_mode='from_scratch',
>> prefix='si', pseudo_dir='../../pseudo', outdir='./out'
>> /
>> &system
>> ibrav= 1, celldm(1)= 10.2328, nat= 8, ntyp= 1,
>> ecutwfc = 30.0, occupations='tetrahedra'
>> /
>> &electrons
>> conv_thr = 1.0d-9,
>> /
>> &ions
>> /
>> &cell
>> cell_dofree='volume', press_conv_thr=0.1
>> /
>> ATOMIC_SPECIES
>> Si 1 Si.pbe-rrkj.UPF
>> ATOMIC_POSITIONS (crystal)
>> Si 0.00000 0.00000 0.00000 0 0 0
>> Si 0.50000 0.50000 0.00000 0 0 0
>> Si 0.50000 0.00000 0.50000 0 0 0
>> Si 0.00000 0.50000 0.50000 0 0 0
>> Si 0.25000 0.25000 0.25000 0 0 0
>> Si 0.75000 0.75000 0.25000 0 0 0
>> Si 0.75000 0.25000 0.75000 0 0 0
>> Si 0.25000 0.75000 0.75000 0 0 0
>> K_POINTS (automatic)
>> 6 6 6 1 1 1 
>> 
>> If you know the problem, forget about this message :) 
>> 
>> Best regards, 
>> 
>> Dariusz Chrobak 
>> 
>> Faculty of Science and Materials Engineering, 
>> 
>> Uniwersity of Silesia in Katowice, Poland
>> 
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [1])
>> users mailing list users at lists.quantum-espresso.org
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> 
> -- 
> 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu [1])
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

  

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