Dear all,
How can we plot LDOS using denchar? thanks
automatic.
2007/4/19, Wang kunpeng [EMAIL PROTECTED]:
Hi, all
Here I find a literature Phys.Rev.B 70, 165110 (2004) which described
charge doping with siesta. Additional charge was added by the injection of
extra electrons in the system, with charge neutrality over space bing
ensured
Thank u very much! John.
Yes, impurity doping is one way, but generally it needs a large supercell.
So we can
add the desired concentration of holes or electrons to the bulk system
instead of the impurity doping. As u mentioned that P doping in bulk Si, we
can also add the desired concentration
Hi, All:
how to dope a hole or electron in a bulk crystal? I set the option:
NetCharge=-1: as the castep do, that I supposed to dope a electron in a
peoridic system. But the DOS I calculated is very different to the
literature. Can u tell me what´s the problem? Thank u very much!!
Yours
Dear all,
I think this problem has been solved. I tried to do the same calculation
using another Pc, and got the good result. So I think the key problem is the
compiler.
2007/4/3, Nichols A. Romero [EMAIL PROTECTED]:
It would be helpful to have your input file.
On 4/3/07, Wang kunpeng
Dear all,
Why the geometry optimization is not able to get convergence( Pls see
attached SCF file)? The force on the atoms are always so big, but the
energy, lattice parameters have reached the convergence request.
I tried to adjust the DM.MixingWeight,DM.NumberPulay,MaxSCFIterations
etc, but
in
the *.out file it is written
Reading density matrix... (see the output file)
But, dont get confused while seeing the output file...
bcoz in every restart in the output file, it starts from
Begin CG move=0
bcoz in past i also confused with this and that's why telling you
*
*Wang kunpeng [EMAIL
7 matches
Mail list logo
