On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:
> I am using version 3.2 of package to perform surface calculations.
you should as a strict minumum use 3.2.3, that contains many bug fixes
> lsda relaxation : a final configuration with zero
> absolute
On Saturday 22 March 2008 05:30, Axel Kohlmeyer wrote:
> let's see if we can solve this without bothering paolo...
...who moreover is on a 56k line from his mother's phone...
> SG> ../check_failure.sh: 2: Syntax error: "(" unexpected
> SG>
> SG> could u plz help me out
>
> you have to look at wh
Dear PWSCF users and developers:
I have been trying to use PWSCF's implementation of LDA+U to calculate
the electronic structure of CaCuO2 lately. In VASP, once I turn on U, it
gives AFM ground state and reasonable gap separation at E_F. However,
the procedure seems to be much harder for PWSCF.
...
../check_failure.sh: 2: Syntax error: "(" unexpected
could u plz help me out
regards,
sreekar guddeti
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On Sat, 22 Mar 2008, sreekar guddeti wrote:
SG> Dear Paolo,
let's see if we can solve this without bothering paolo...
SG> I finally gave up installing v3.2.3, but cvs4.0 seems to have worked (on
SG> executing command i dont get any error message in the end...), but on
SG> editing the environment
