[QE-users] no geometry information at the end

Thu May 25 14:44:05 CEST 2023

Yes, sorry. I referred to this one

Begin final coordinates

ATOMIC_POSITIONS (angstrom)
...
End final coordinates

The problem is likely here, instead.

> electron_maxstep = 2

In a dummy calculation it results in this (with no geometry printed)

      End of self-consistent calculation

      convergence NOT achieved after   2 iterations: stopping

HTH
Giuseppe

Quoting Paolo Giannozzi <paolo.giannozzi at uniud.it>:

> 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$
>>>> _______________________________________________
>>>> 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  
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>>>> )
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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
>>> https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/users__;!!D9dNQwwGXtA!RCLEeqXjWpYBCOTbINgOSwS4HhIP8fYj2F9TqbxM0XvBwOcna8M35RxyYCFCZmnYTuuSX1MczgqkSOPGJdUFoufHNTs$
>>
>>
>>
>> --------------------------
>> 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
> _______________________________________________
> 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 (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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>