[QE-users] no geometry information at the end

[Paolo Giannozzi]

No, the geometry is printed at each optimization step

Paolo

On 5/25/23 13:55, dlduran at uco.es wrote:
> 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
>> Via Salaria Km 29,300 - C.P. 10
>> I-00015 - Monterotondo Scalo (RM)
>> Mob (*preferred*) +39 373 7305625
>> 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$ )
>> users mailing list users at lists.quantum-espresso.org
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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
> 
> _______________________________________________
> 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 
> (http://www.max-centre.eu/)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222