[QE-users] (no subject)

[Gulshan Kumar]

Hi everyone,

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

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

     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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