No. There's also case.vector and this binary file you cannot edit.
I don't understand what you want to do and what
"do some calculations on other energies" means ???
Am 06.01.2017 um 17:58 schrieb Shahrbano Raheme :
*Dear mailing list users*,
wuold you help me to know, Can I remove energys
VERY WRONG ANSWER
You have to make sure, that your calculations yield reliable results,
which you can trust.
Don't look at a final number (lattice parameter), look at ALL your
energies of ALL structures. (grepline :ENE '*scf */*scf' 1)
Is there ONE clear minimum ? Are there multiple
You can use the boltztrap code for every structure
What's the problem of inversion symmetry ?
you will find the following links beneficial for you
http://wien2k-algerien1970.blogspot.com/2016/09/the-installation-and-execution-of.html
Thank you Dr Guechi for your answer
Now how to solve this problem
Iteration 23
WSSR: 5.95105e-25 delta(WSSR)/WSSR : -0.343082
delta(WSSR) : -2.0417e-25 limit for stopping : 1e-05
lambda : 1.12698e+07
resultant parameter values
a1 = -1536.32
a2
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université
Hi.use the order fit, that done results close to experimental data.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des
I have found in which file I get the optimal values of the lattice
parameters but the question is now what's the best fit order to use.
There are big differences between the result of different fit orders
#
Order of fit 3
a0= 6.60816 , c0= 10.1455 bohr
a0=
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