06.04.2018 10:09, Dr. K. C. Bhamu wrote:
:WARNING Sum of forces not small, possible numerical issues
I'd look attentively around this place in the scf.
:WARN : QTL-B value eq. 2.79 in Band of energy -0.76594 ATOM= 7
this is not much, and can easily disappear at the following cycles. Only
if it become more than 5 at final iterations of the scf cycle I would worry,
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new
Only in the above mentioned case.
:ENE : *WARNING** TOTAL ENERGY IN Ry = -141317.23075973
This is a consequence of the former warnings, no other importance.
... :DIS : CHARGE DISTANCE ( 0.238821 for atom 15 spin 1)
:DIS's look good.
All looks good, though I do not know what is :ADIST. Something connected
with MSR1a option.
below is constructive output from six scf cycles:
:ADIST Largest Distance 1.71E+02 mau for atom 18
:ADIST Largest Distance 1.67E+02 mau for atom 32
:ADIST Largest Distance 1.20E+02 mau for atom 32
:ADIST Largest Distance 5.87E+01 mau for atom 32
Too large forces appear and movement of the atoms becomes too large.
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL018: 18.ATOM -228.797027515 -110.869626478
I think that mixer is very clever program, so this possibility is taken
into account, and it wiil correctly treat this data.
So, the program warns you to look after the movement of the atoms with
attention to atom 18 and 32.
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