Dear wien2k developers,I have a question please:
I know that the calculating of optical properties in WIEN2k code is based on
the random phase approximation (RPA).I want to know that wien2k's RPA includes
local field effects or no.
Thnaks in advance
Thank you very much. Now I am able to run it successfully .
On Sun, Jul 12, 2015 at 8:47 PM, Gavin Abo gs...@crimson.ua.edu wrote:
The BFO.inso file will not work, because the X's should be replaced by a
number [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html
].
No, there are no local field corrections.
Am 12.07.2015 um 22:22 schrieb Hajar Nejati:
Dear wien2k developers,
I have a question please:
I know that the calculating of optical properties in WIEN2k code is based on
the random phase approximation (RPA).
I want to know that wien2k's RPA
Thank you for the reply. Here I am providing the information about the
installation of wien2k_14.2
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
A few points:
a) Your Si-H distance is too small, it should be about 1.45 Angstroms and
you have 1.0 Angstroms. With a better value most of your problems will
probably go away.
b) To do a surface calculation you must use the DFT equilibrium lattice
parameters, not the bulk ones. If you do not
On 12.07.2015 12:31, Paresh Chandra Rout wrote:
And I have also attached some files of my system .
Still: Gavin Abo The given information is not enough to help.
1) File case.inso is under greatest suspicion, check and send it.
2) make in terminal
x lapwso -p -up -c
Check the output, it
First of all thank you for the helpful suggestion. According to your
advice I ran the *x lapwso -p -up -c *and got the following error
ERROR IN OPENING UNIT: 54
FILENAME:
* BFO.energydn*
STATUS: old FORM:formatted
OPEN FAILED
0.038u 0.031s 0:00.13 46.1% 0+0k
Dear All
I am performing structural relaxation for Si (100) with H at its top and
bottom (structure is attached, vacuum is 12 A). I have inspect the mailing
list in detail (like
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND
The BFO.inso file will not work, because the X's should be replaced by a
number [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html
].
On 7/12/2015 8:21 AM, Paresh Chandra Rout wrote:
First of all thank you for the helpful suggestion. According to your
advice I ran
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