Siliciumdioxide - No convergence

Running Abinit Ground state
1

Hello all, we have been calculating on siliciumdioxide, e.g. positron annihilation lifetime spectroscopy, for our bachelor thesis. Lately we went through some errors in our calculation. The main problem is that the result is not coverging. Our code is down below.
We are really looking forward to hear from you.

code:

positron -10
postoldfe 1.d-5
posnstep 500
ixcpositron 3
ixc 11
posocc 1.0

ionmov 22
ntime 10
tolmxf 1.d-4
optforces 1
optstress 0

natom 71
znucl 14 8 # Si,O
ntypat 2
typat 231 482
acell 14.73720 14.73720 16.21170 angstrom
angdeg 90 90 120
xred

#…atom coordinates (72 in total)

chkprim 0
maxnsym 10000

pp_dirpath “$HOME/local/paw/”
pseudos “Si.GGA_PBE-JTH.xml, O.GGA_PBE-JTH.xml”

kptopt 1
ngkpt 3 3 3
nshiftk 1
shiftk 0.0 0.0 0.5
occopt 1
fband 0.0

ecut 15
pawecutdg 37.5
iscf 17
nstep 500
diemac 3.5
toldfe 1.d-6
#npulayit 3
#nline 5

prtwf 0
prteig 0
prtden 1
autoparal 1
#paral_kgb = 0
#restartxf -2

2

Hi Kilian,

Welcome to Abinit!
Have you tried ionmov 2 instead of ionmov 22?
Let me know if the same issue arises!
Bogdan

3

Hello Bogdan,

unfortunately it did not work. Abrinnt does not find a number (NaN), so there is no result in the end.
Do you have any other solutions for me?

4

Hi Kilian,

I will try to reproduce your calculation on my computer.
Can you please provide a log file in the meantime to try to understand the possible errors?
Thanks!
Bogdan

5

Abinit forum does not allows me to upload any attachments

6

Hi Kilian, update trust level basic!
Have fun!
jmb

7

thanks for your response, but the attachment is to big and it is not possible to be compressed