Hello,I tried to calculate the ground state energy of a metallic system. but
the SCF stopped at LAPW2 with a errors message:
Error inLAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -9.35915
'FERMI' -
Dear Wien2k designers and users,
I want to get the wave function in detail,i.e coeffeients like
Alm Blm. When the SOC effects were included in the calculations, I can't
diff the up part from the down part. Here is the question: how can I get
Alm(spin up) and Alm(spin down) from the
Dear Wien2k designers and users,
I want to get the wave function in detail,i.e coeffeients like
Alm Blm. When the SOC effects were included in the calculations, I can't
diff the up part from the down part. Here is the question: how can I get
Alm(spin up) and Alm(spin down) from the
Dear All
I am using wien2k 11 version on ubunto 12.04 32 bit. When I calculate
electron density, DOS and band structure then everything goes will except
DOC. I found the error addressed below.
Input/Output Error 194: Not connected for formatted I/O
In Procedure: outp
At Line: 205
Summary of possible causes and solutions:
a) Something went wrong previously (wrong input, diverging scf) -- no
reasonable eigenvalues
-
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html
b) NUME is too small. Increase NUME and recompile. Also, check about
Where is the problem ?
With so you cannot say eigenvalue i is ONLY spin-up, but it has a well-defined
up and dn component.
Just normal run of x lapw2 -so -up -alm
Am 19.11.2014 13:38, schrieb huimei liu:
Dear Wien2k designers and users,
I want to get the wave function in detail,i.e
It has well-defined up and dn component, the problem is how can I get the
exact value of up and dn component individually after running run of x
lapw2 -so -up -alm. Thank you very much!
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Then you get the up component.
and after
x lapw2 -so -dn -alm
you get the dn component.
On 11/20/2014 08:14 AM, huimei liu wrote:
It has well-defined up and dn component, the problem is how can I get
the exact value of up and dn component individually after running run of
x lapw2 -so -up -alm.
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