[QE-users] Calculation stuck in the first iteration using meta GGA scan in QE 6.7.

[Karim Elgammal]

hi

is there a specific reason for enforcing this specific PP?

check the SSSP PP; with their recommended cutoffs as a starting point then
maybe you can restart the same calculation with your preffered PP

how is the vacuum around your molecule?


On Tue, 27 Apr 2021 at 23:50, Karim Elgammal <egkarim at gmail.com> wrote:

> hi
>
> is there a specific reason for enforcing this specific PP?
>
> check the SSSP PP; with their recommended cutoffs as a starting point then
> maybe you can restart the same calculation with your preffered PP
>
> how is the vacuum around your molecule?
>
> On Mon, 26 Apr 2021 at 06:44, Raj <rajmaddipati95 at gmail.com> wrote:
>
>> Dear all,
>>
>> I am performing scf calculation of isolated oxygen atom using SCAN
>> pseudo-potential with gamma points. The calculation stuck in the first
>> iteration and doesn’t progress ahead. I have tried with different smearing
>> but still it stuck at the same point. I have tried with occupations=’fixed’
>> for which the total energy is fluctuating with random numbers and not
>> converging. I have tried increasing ecutwfc and decreasing convergence
>> threshold, but no change. Some lines of output file as shown below .
>>
>> Thanks in advance.
>>
>> Regards
>>
>> Raj
>>
>>
>>
>> *IMPORTANT: XC functional enforced from input
>> :
>> Exchange-correlation= MGGA_X_SCAN MGGA_C_SCAN
>>                                                                                                                          (
>> 0   0   0   0   0 263 267)*
>>
>> *.*
>>
>> *.*
>>
>> *.*
>>
>> *number of k points=     1  Fermi-Dirac smearing, width (Ry)=  0.0147*
>>
>> *                       cart. coord. in units 2pi/alat*
>>
>> *        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =
>> 2.0000000*
>>
>>
>>
>> *     Dense  grid:  1184463 G-vectors     FFT dimensions: ( 180, 180,
>> 180)*
>>
>>
>>
>> *     Estimated max dynamical RAM per process >     779.14 MB*
>>
>>
>>
>> *     Estimated total dynamical RAM >       1.52 GB*
>>
>>
>>
>> *     Initial potential from superposition of free atoms*
>>
>>
>>
>> *     starting charge    6.00000, renormalised to    6.00000*
>>
>>
>>
>> *     negative rho (up,down):  5.796E-03 0.000E+00*
>>
>> *     Starting wfcs are    4 randomized atomic wfcs +    3 random wfcs*
>>
>>
>>
>> *     total cpu time spent up to now is        5.2 secs*
>>
>>
>>
>> *     Self-consistent Calculation*
>>
>>
>>
>> *     iteration #  1     ecut=    75.00 Ry     beta= 0.70*
>>
>>
>>
>>
>> _______________________________________________
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>> users mailing list users at lists.quantum-espresso.org
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>
> --
> Thank you and Best Regards;
> Yours;
> *Karim Elgammal*
>
> --
Thank you and Best Regards;
Yours;
*Karim Elgammal*
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