we can solve this problem
Suddhasattwa Ghosh
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Hi Kurt, Thanks for the reply.
My last iteration in case.scf is given
:ITE013: 13. ITERATION
-
:NATO :1 INDEPENDEND AND1 TOTAL ATOMS IN UNITCELL
SUBSTANCE: Fe_cubic_229
LATTICE = B
:POT : POTENTIAL OPTION 13
:LAT : LATTICE
It is hard to believe:
You added a LO for Fe 3s (this means that you treat Fe 3s now as band state).
:E0_0001: E( 0)= -5.7795 E(BOTTOM)= -5.803 E(TOP)= -5.756
:NOE : NUMBER OF ELECTRONS = 14.000
But you did not change the number of electrons ?? 3s^2,3p^6,3d^6,4s^2 to 16
Dear Dr.Blaha, thanks for the immediate reply.
I am really ashamed I made that error. During lstart, I had put -6.0 Ry as
the separation energy. I should have put -7.0 Ry.
Sorry for the shameful error.
Thanks again Dr.Blaha
Suddhasattwa Ghosh
-Original Message-
From:
Dear Kurt,
I made a very fundamental error and again reinitialized the SCF with lstart
as -7.0 Ry
I ran the command run_lapw -cc 0.0001 -ec 0.0001 -in1new 4
I got the modified case.in1
WFFIL(WFPRI, SUPWF)
8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT
.64950 5 0 global
This is a typical example of a DEPE (Dark Energy Perturbation Error). By
spurious events in the universe, dark energy is focussed at some areas
of the Earth's surface. As a result, computers at those places start to
generate random results when solving Kohn-Sham equations. Apparently you
are
But I guess, I did not address my question properly.
My SCF gave an error when I added a LO for L=2.
Even with this, it works here.
Once you have added this LO, you should drop -in1new (it would overwrite
case.in1 without re-adding the LO).
Stefaan
I guess you are right Stefaan. It is because of DEPE
I again ran with the LO with energy 1.2002 for L=2
I ended up getting
L2Main-QTL B error.
I guess something is wrong with my session itself.
I will create a new session and come back to the mailing list
Thanks Stefaan again
SG
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With such lines in case.in1 you MUST get ghostbands.
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
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With such lines in case.in1 you MUST get ghostbands.
But not with
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, right? (this helps a lot in order to get a smooth energy-vs-volume
curve for bcc-Fe, which is rather
Hi,
we installed the intel compiler and mkl on linux (64 bit, i870);
however there's still a fatal error when compiling wien2k_09.2.
Apparently the f90 looks for mkl, but that is nowhere:
f90 -o ./aimc moduls.o charge.o gbass.o gener.o aim.o
main1.o outin.o radial.o reduc.o rsur.o
source the ifortvars.sh or csh version first.
On Fri, May 7, 2010 at 12:42 PM, HK kleinke at uwaterloo.ca wrote:
Hi,
we installed the intel compiler and mkl on linux (64 bit, i870); however
there's still a fatal error when compiling wien2k_09.2.
Apparently the f90 looks for mkl, but that is
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