USPEX 10.6 VCNEB continues running although all printed RMS forces are below ConvThreshold

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Jeff Armstrong

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Aug 6, 2026, 11:10:10 PM (13 days ago) Aug 6
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Dear USPEX users and Developers,
In USPEX 10.6 VCNEB, which exact RMS force is compared with ConvThreshold for termination? My printed lattice and atomic VCNEB RMS forces are already below 0.03 eV/Å for all images, but the calculation continues.  

Jeff Armstrong

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Aug 7, 2026, 12:55:34 AM (13 days ago) Aug 7
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******************************************
*      TYPE OF RUN AND SYSTEM            *
******************************************
VCNEB : calculationMethod

% numSpecies
4 8
% EndNumSpecies

% atomType
Hf O
% EndAtomType

0.00 : ExternalPressure

******************************************
*        VCNEB options                   *
******************************************
111   : vcnebType
20    : numImages
600   : numSteps
1     : optimizerType
1     : optReadImages
3     : optRelaxType
0.05  : dt
0.03  : ConvThreshold

******************************************
*        NEB options                     *
******************************************
3     : K_min
6     : K_max
0     : optFreezing
0     : optMethodCIDI

******************************************
*               OUTPUT                   *
******************************************
2     : FormatType
10    : PrintStep

******************************************
*   DETAILS OF AB INITIO CALCULATIONS    *
******************************************
% abinitioCode
1
% ENDabinit

% KresolStart
0.05
% Kresolend

% commandExecutable
bash ../run_vasp_clean.sh > vasp.log 2>&1
% EndExecutable

1     : numParallelCalcs

INCAR:
SYSTEM = HfO2 pristine PO-T USPEX-VCNEB

ISTART = 0
ICHARG = 2

ENCUT = 600
PREC  = Accurate
ADDGRID = .TRUE.

ALGO  = Normal
NELM  = 300
EDIFF = 1E-6

ISMEAR = 0
SIGMA  = 0.01

IBRION = -1
NSW    = 0
ISIF   = 3

ISYM  = 0
LASPH = .TRUE.
LREAL = .FALSE.

LWAVE  = .FALSE.
LCHARG = .FALSE.

hicham oughidni

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Aug 7, 2026, 5:22:01 PM (12 days ago) Aug 7
to ziyi...@gmail.com, USPEX
Why the external pressure is =0?'

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