[QE-users] (no subject)

[Paolo Giannozzi]

On 3/11/25 20:06, Gulshan Kumar via users wrote:

> Why is the enthalpy new increasing slowly during vc-relax? However, if 
> enthalpy new is more than old, it should stop.

not necessarily, as long as it goes down at the following steps

>       enthalpy           old  =    -624.0653600929 Ry
>       enthalpy           new  =    -624.0653600882 Ry

this difference is extraordinarily small. Set more sensible (i.e. 
larger) thresholds for convergence.

Paolo

> 
>       CASE: enthalpy          _new > enthalpy          _old
> 
>       new trust radius        =       0.0000084751 bohr
>       new conv_thr            =       0.0000001600 Ry
> 
>       new unit-cell volume =   1162.84012 a.u.^3 (   172.31513 Ang^3 )
>       density =      9.22284 g/cm^3
> 
> CELL_PARAMETERS (alat= 14.97000000)
>     0.993309494   0.000000005   0.000000040
>     0.000000002   0.496746446  -0.000000056
>     0.000000028  -0.000000080   0.702482079
> 
> ATOMIC_POSITIONS (crystal)
> Pb               0.1250007706        0.7500000359        0.7499996896
> Pb               0.8749992294        0.2499999641        0.2500003104
> Pb               0.3750004383        0.2500007032        0.2499997248
> Pb               0.6249995617        0.7499992968        0.7500002752
> S                0.1250000510        0.7499999119        0.2499999498
> S                0.8749999490        0.2500000881        0.7500000502
> S                0.3750000072        0.2500001330        0.7499998503
> S                0.6249999928        0.7499998670        0.2500001497
> 
> 
> 
>       Writing config-only to output data dir ./200/aiida.save/ :
>       XML data file
>       NEW-OLD atomic charge density approx. for the potential
> 
>       total cpu time spent up to now is     4075.2 secs
> 
>       per-process dynamical memory:   295.4 Mb
> 
>       Self-consistent Calculation
> 
>       iteration #  1     ecut=   104.00 Ry     beta= 0.25
>       Davidson diagonalization with overlap
> 
> ---- Real-time Memory Report at c_bands before calling an iterative solver
>             328 MiB given to the printing process from OS
>             288 MiB allocation reported by mallinfo(arena+hblkhd)
>          175306 MiB available memory on the node where the printing 
> process lives
> 
> Is it some error?
> 
> Thank you
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216