[QE-users] no geometry information at the end

[dlduran at uco.es]

Dear Giuseppe,
  Thanks for your kind reply.
  I am aware that I am far for any convergence criteria. I just want  
to have a geometry output, just a "template" of that geometry (I am  
also working
with another code and I wish to compare). My question is: do I have to  
reach a minimum convergence so that QE printed out the geometry?
  Thanks again, David.


> Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> escribió:

>
> Dear David
> Preliminary note: your convergence criteria
>
>>  etot_conv_thr = 1e-1
>>  forc_conv_thr = 1e-1
>>  ecutwfc = 10.0
>>  ecutrho = 40.0
>
> are *extremely* far from any sensible threshold and not suitable for  
> a production run.
>
> Regarding your question, you have asked for 2 scf steps and two  
> geometry/cell steps.
>
>>  nstep = 2
>> electron_maxstep = 2
>
> The code prints a *Final* geometry after reaching all convergence  
> criteria, which are likely not met after two steps.
>
> HTH
> Giuseppe
>
> Quoting dlduran at uco.es:
>
>> Dear all,
>> I'm working with a perovskite, doing preliminary calculations. That  
>> calculations are not needed to be converged, but at least to work  
>> properly for further optimization. I'm trying to do a vc-relax in  
>> the perovskite, in order to obtain the optimal geometry. However,  
>> at the end, I don't have any geometry information. I have made it  
>> with silicon, for instance, and it works.
>> This is my .in:
>>
>> &CONTROL
>>  calculation = 'vc-relax'
>>  outdir = '/tmp/'
>>  pseudo_dir = '/home/dlduran/ENERGIAS_RENOVABLES/PSEUDOPOTENCIALES/'
>>  etot_conv_thr = 1e-1
>>  forc_conv_thr = 1e-1
>>  nstep = 2 ! default = 50
>> /
>>
>> &SYSTEM
>>  ibrav = 2
>>  a = 12.16160
>>  nat = 114
>>  ntyp = 5
>>  ecutwfc = 10.0
>>  ecutrho = 40.0 ! it should be 4*ecutwfc
>> /
>>
>> CELL_PARAMETERS angstrom
>>  6.080800000000000  -4.098100000000000   0.000000000000000
>>  6.080800000000000   4.098100000000000   0.000000000000000
>> -0.461178449508037   0.000000000000002  31.372210470378228
>>
>> &ELECTRONS
>>
>> electron_maxstep = 2 ! default = 100
>> /
>>
>> &IONS
>> /
>>
>>
>>
>> &CELL
>>    cell_dofree='ibrav'
>> /
>>
>> ATOMIC_SPECIES
>>  Br   79.90400  Br.pbe-dn-kjpaw_psl.1.0.0.UPF
>>   C   12.01060  C.pbe-n-kjpaw_psl.1.0.0.UPF
>>  Pb  207.20000  Pb.pbe-dn-kjpaw_psl.1.0.0.UPF
>>   H    1.00750  H.pbe-kjpaw_psl.1.0.0.UPF
>>   N   14.00650  N.pbe-n-kjpaw_psl.1.0.0.UPF
>>
>> ATOMIC_POSITIONS crystal
>>
>> Pb   0.455590000000000   0.064090000000000   0.036750000000000
>>
>> ...
>>
>> H   0.536420000000000   0.733040000000000   0.949580000000000
>>
>>
>> K_POINTS (automatic)
>>  1 1 1 1 1 1
>>
>> Any help is kindly appreciated ...
>> Best regards, David.
>>
>>
>> --------------------------
>> David López Durán
>> Department of Physics
>> University of Córdoba, Spain
>> Phone: +34 957 21 20 32
>> https://urldefense.com/v3/__https://es.linkedin.com/in/davidlopezduran__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFYH5drLM$
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>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX  
> (https://urldefense.com/v3/__http://www.max-centre.eu__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUF5QQURCY$  
> )
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--------------------------
David López Durán
Department of Physics
University of Córdoba, Spain
Phone: +34 957 21 20 32
https://es.linkedin.com/in/davidlopezduran