[Wien] Band character plotting and Linearization energy

[Guo-ping Zhang]

Dear Peter, Stefaan and WIEN users,

Peter, thank you so much for your help with qtl question. It is now
solved. Just for other users: The solution is that I need move all the
vector files to the master node $CRATCH directly, and then run x lapw2 -p
-qtl on the master node (just one node) even though -p is used.

 I have two unrelated questions.

(1) Is it true that band character plotting is still not possible for
spin-polarized with SOC?

I succeeded for the one without SOC, but not with
SOC. Note the band structure plotting is fine for either case, just the
characterer plotting is not working.

 In my case.insp file,  I have
1.1   0    4                      # line width, line switch, color switch

Command line
 (x) spaghetti -so -p

If you need anything else, please let me know.

(2) Linearization energy selection, and a failure  similar to
Stefaan's

I followed Stefaan's excellent notes closely and tested it with C60 solid.

-------------------First question--------------------

 The default global linearization energy parameter in case.in1 is
very different from the real DOS, but the job runs fine and converges as
well.

This is the default case.in1

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0  -0.77605   0.01000CONT 1
 0   0.30000   0.00000CONT 1
 1   0.30000   0.00000CONT 1
...
K-VECTORS FROM UNIT:4   -9.0       3.0   140   red   emin/emax/nband

When I checked the DOS, I found the main DOS before the Fermi level is
around -0.3, but the default global energy is 0.30 (see above).

Is this normal?

I understand the sp states spread quite a big region. (-in1new was also
tested, but no too difference). I then changed
select.f's upper bound (in Lapw1) from 0.5 to 4.5 to cover those highly energy
states to get a  better linearization energy. This does not change the
default case.in1

------------second question----------------------

After a first run, I plot total and partial dos and create a new case.in1
WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 -0.31    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0  -0.36000   0.00500CONT 1 <----- 2 S state's center below Ef
 0   1.40000   0.00000CONT 1 <----- center of 2S* states I need
 1  -0.32000   0.00500CONT 1 <----- 2 P state's center below Ef
 1   1.50000   0.00000CONT 1 <----- center of empty 2P* states I need
....
K-VECTORS FROM UNIT:4   -9.0       3.0   140   red   emin/emax/nband

When I run my job with this input file, I found WIEN2K_06 version crashed
at lapw1 (due to Seclr4.F), and then I dumped overlap matrix. I found that
clearly some of basis functions appear to be linearly dependent. On a
different cluster (larger memory and disk, the matrix can be very large),
I ran WIEK2k_08 and found it is working fine but there are some states
below -9 for quite a few k points. These states must be wrong since free
carbon atom's 1s energy is around -9, but this error is very similar to
Stefaan's finding.

I welcome any comment on this.

Thank you so much for your help and time in advance!

Best regards,

Guoping