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
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
