[QE-users] My input dont converge

[Giuseppe Mattioli]

P.S.

The presence of tprnfor should not affect convergence of the scf  
iterations. It may be useful for convergence purposes to calculate  
forces on ions (tprnfor) and stress (tsress) at the end of a converged  
scf cycle. The &ions namelist should be simply ignored by a "scf"  
calculation.

It may be that a set of atomic positions is "unlucky", even if it is  
an experimentally determined one, and prevents convergence. If this is  
the case, i.e., the calculation "dances" slightly above the  
convergence threshold, it is often useful to perform a "relax"  
calculations with a suitable but not too large number of scf steps  
(let us say electron_maxstep=50), and a careful use of  
scf_must_converge = .false., that may help the calculation to escape  
from the unlucky atomic configuration.
HTH
Giuseppe

Quoting SOUMYAKANTA PANDA via users <users at lists.quantum-espresso.org>:

> Hi Carlos
> Kindly remove tprnfor from &control and &ions tag from your input file and
> try to converge it.
>
> Regards,
> Soumyakanta Panda
> Research Scholar
> Nano Magnetism and Magnetic Materials Laboratory
> IIT Bhubaneswar, India
>
>
> On Wed, May 12, 2021 at 5:13 AM Carlos Rocha <cr490001 at gmail.com> wrote:
>
>> I am new to QE and its tools. I am executing an SCF calculation with pw.x
>> of the hexagonal ZnO and I don´t know what's wrong with my input file
>> because it don`t converge. the output said that cards /*& ions *and  
>> *upscale=10
>> *are ignored.
>>
>> Input
>> &control
>>     calculation = 'scf',
>>     restart_mode='from_scratch',
>>     nstep=500
>>     prefix='ZnO',
>>     tprnfor = .true.
>>      pseudo_dir = '/scratch/humberto/pseudos',
>>      outdir='.',
>> /
>>  &system
>>     ibrav= 4, celldm(1)= 6.2153, celldm(3)=1.6135, nat=4, ntyp= 2
>>     ecutwfc =30.0,ecutrho=240.0,
>> /
>>  &electrons
>>     electron_maxstep=200
>>     mixing_mode = 'plain'
>>     mixing_beta = 0.05
>> /
>>  &ions
>>     upscale=10
>> /
>> ATOMIC_SPECIES
>>  Zn   65.38   zn_pbe_v1.uspp.F.UPF
>>  O    15.99   o_pbe_v1.2.uspp.F.UPF
>> ATOMIC_POSITIONS crystal
>> Zn  0.3333 0.6667  0.0005
>> Zn  0.6667 0.3333  0.5005
>> O   0.3333 0.6667  0.3798
>> O   0.6667 0.3333  0.8798
>> K_POINTS automatic
>> 5 5 3 0 0 0
>>
>> i hope somebody can help me.
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>