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about log files and 'occ'


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  • From: lichenliang1980@yahoo.com.cn
  • To: forum@abinit.org
  • Subject: about log files and 'occ'
  • Date: Thu, 15 Jun 2006 09:31:59 +0200

Hello,
I am trying to calculate the atomization energy,but in log file there is a
message: mkdenpos : WARNING -
Density went < 0 at 146 points
and was set to 1.00E-14. Lowest was -0.12E-06.
Likely due to too low boxcut or too low ecut for pseudopotential core
charge.

Can it affect my results of calculation? In addition, the input variable
'occ' should how to define. I have read some information about 'occ',but I
dont know how to define it yet.
Here is my input file:
#Cl atom in a big box
ndtset 10
ecut: 10 ecut+ 2
getwfk -1
prtwf 1 prtden 0
istwfk 1 1 1 1 1 1
nsppol 2
occopt 2
nband 7 7
occ 1.0 1.0 1.0 1.0 0.0 0.0 0.0
1.0 1.0 1.0 0.0 0.0 0.0 0.0
nsym 1
spinat 0.0 0.0 1.0
nstep 50
toldfe 1.0d-6 #1.0d-8
acell 3*10
xred 0 0 0
rprim 1 0 0 0 1 0 0 0 1
natom 1 ntypat 1 typat 1
znucl 17
nkpt 1
diemac 1.0
diemix 0.5
tsmear 5.0d-3
Your kind help and suggestions are greatly appreciated!
Thanks
Li


  • about log files and 'occ', lichenliang1980, 06/15/2006

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