Dear Prof. Blaha,
There may be a small bug in eosfit.
EOSFIT read lattice constant of .struct file with free format.
However, if the lattice constant is as:
--
Dear Prof. Blaha,
I want to optimize a slab structure. At the beginning, everything is ok.
However, after two steps,
the optimization stopped. Using grep :FOR case.scf, it can be seen
much large force still, that is
several hundreds mRy/Bohr. The criterion of the force has been set as 2
00402F0A Unknown Unknown Unknown
0.639u 0.135s 0:00.80 95.0% 0+0k 0+0io 0pf+0w
error: command /work/yhzhao/testwien2k10/spaghetti spaghetti.def failed
05.08.2010 21:57, schrieb yhzhao:
Dear Prof. Blaha,
Can you tell me how to plot the spin-polarized band structure with
spin-orbital coupling of bcc Fe?
I have done as follows, but I failed to get the band with SOC.
runsp_lapw -cc 0.1
initso_lapw
runsp_lapw -so -cc 0.1
x lapw1 -band -up
x
Dear Prof. Blaha,
Can you tell me how to plot the spin-polarized band structure with
spin-orbital coupling of bcc Fe?
I have done as follows, but I failed to get the band with SOC.
runsp_lapw -cc 0.1
initso_lapw
runsp_lapw -so -cc 0.1
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -c
Dear Prof. Blaha,
I don't know if there is still some errors in the updated x_lapw.
It echo an error message 'nknown option: `-, when I type x in the
command line, which should give the help message of x in the past
version x_lapw.
Is there anything wrong with it?
Regards,
yonghong
On
, you have to replace YES by NO for the normalization.
On Wed, 9 Jun 2010, yhzhao wrote:
Hi,
I have do all your suggested things, which given in the usersguide. However I
cannot get the band gap, that is 1.64 eV for GaAs, as suggested by PRL 102,
226401 (2009).
yonghong
On 2010?06
for parallel calculations with MBJ (see the previous
email of P. Blaha in the WIEN2k mailing list). Try also without -p.
On Thu, 10 Jun 2010, yhzhao wrote:
Hello,
I have got a band gap of 0.8 eV, with lattice constant 5.6533 Angstrom and
the
space group No. is 216, with two atoms in (0.0
Hello Wanxiang,
indxc=13 means GGA-PBE xc, while indxc=5 is that of LDA xc, and what I
want to do is a LDA calculation.
yonghong
On 2010?06?10? 12:19, wanxiang feng wrote:
I'm not sure about your first step: For the first scf run, I have set
NR2V and indxc=5 in GaAs.in0;
It should set
Dear Prof. Pblaha,
I have tried to calculate something using the new exchange potential
with indxc=50 as suggested by the usersguide. At first I want to repeat
some data given by PRL 102, 226401 (2009), for example, the band gap of
GaAs. I can get a band gap of 0.7 eV for GaAs, which is much
10 matches
Mail list logo
