[Wien] orbital moment

[Bhagawan Sahu]

Dear W2kusers,

Yesterday I submitted a query to this list to know whether
to get the orbital moment printed in the spin-polarized 
spin-orbit coupled calculation for a single Pt atom in large
box(28 bohr), R_MT=2.8, GGA, 1 k-point,PAW,  the following steps are 
correct or not.

1) First do spin-orbit spin-polarized calcualtion.
2) invoke x lapwdm -c -up -so or lapwxm -c -dn -so

the case.indmc file 

-9.0                      Emin cutoff energy
1                       number of atoms for which density matrix is 
calculated
1  1  2      index of 1st atom, number of L's, L1
1 3           r-index, (l,s)index

last entry to this file means projection of orbital moment inside the
MT sphere.

1) I tried these two steps. In the first step, after x dstart -up/dn 
command, initso_lapw command was not invoked.
The execution of second step gives 
an incomplete case.outputdmup file (for x lapwdm -c -up -so)
without any error.

../w2k/x lapwdm -c -up -so
0.000u 0.000s 0:00.02 0.0%      0+0k 0+0io 130pf+0w

few lines at the end of case.outputdmup file 

Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
  alpha test   1.57079632679490        1.57079632679490
   1.57079632679490
  alpha test   1.57079632679490        1.57079632679490
   1.57079632679490
   0.0   0.0 angle (M,z), angle (M,x) deg
 SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM

 symm. operation            2  so-det=   0.00000000000000D+00
---> nothing is written after this.


The scf total energy in this case is: 

:ENE  : ********** TOTAL ENERGY IN Ry =       -36893.128631


2) I did an extra step. I invoked initso_lapw command after 
x dstart -up/dn and used the struct file generated by it for 
the scf step. this time I get the different energy:

:ENE  : ********** TOTAL ENERGY IN Ry =       -36878.588471

but when I invoke x lapwdm -c -so -up I get the error:

Input/Output Error 153: Input file ended

   In Procedure: atpar
        At Line: 45

      Statement: Unformatted READ
           Unit: 9
   Connected To: /tmp/gga.vectorsoup
           Form: Unformatted
         Access: Sequential

and the last few lines in the case.outputdmup

Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
  alpha test   1.57079632679490        1.57079632679490
   1.57079632679490
  alpha test   1.57079632679490        1.57079632679490
   1.57079632679490
   0.0   0.0 angle (M,z), angle (M,x) deg
 SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM

 WEIGHTS READ

 ********************************************
:JATOM=  1
 REL= T
 ATPAR for spin up
---> nothing is written after this and at this point the above
error appears.

It is looking for file gga.vectorsoup it seems but I invoked the
command from the working directoy where the file exists. I even
put the gga.vectorsoup file(the case directoy is named gga here and
above) in a directory tmp in the working directory but I get the
same error.

questions:

1) why I am getting two different energies in two cases a) case.struct 
file used as it is 2) case.struct file generated by initso command is
used.

2) why I am getting incompletely written output from x lapwdm ...in
first case and in the second case why it is not able to read 
gga.vectorsoup.

I am using WIEN2k_05.4 and is complied on linux cluster. there
are no compilation errors.all the execuatables are produced without
any errors in compile.msg. I completed 
all initialization steps
prperely.

Pl. point out my mistakes and give your suggestions.
I would be glad to provide the input and output files.

sahu