al as the ground
state, rather than the core wavefunction after the SCF calculation?
Thanks!
Min Wu
2010-10-4
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't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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Dear Min Wu,
the pseudopotentials to be used for the absorbing atom
in Xspectra are those having
the label _gipaw, two examples are:
Fe.pbe-sp-mt_gipaw.UPF
Fe.star1s-pbe-sp-mt_gipaw.UPF
The first one has no core-hole and has full gipaw informations
while the second one has core-hole and full g
y, CA 94720
and
Materials Sciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720
ph./fax: 510 643 1624
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Dayrl,
Looking at your output, it seems that you are very far from the minimum
energy beta-Sn structure:
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
42.95
0.00079257 0. 0. 116.59 0.00 0.00
0.
Input files were stripped on the previous message. Here they are as part of
the message:
Diamond Cubic:
&control
calculation='scf'
restart_mode='from_scratch',
prefix='silicon',
tstress= .true.
tprnfor= .true.
pseudo_dir='/Users/darylchrzan/ResearchProjects/PSEUDOS/',
outdir='/Users/darylchrza
