[Wien] Problem when calculating Bandstructure with LDA+U and SOC

[Asta-Storebo.Villanger at ffi.no]

Dear users,

I want to calculate the bandstructure after I have run a SCF calculation with both LDA+U and spin orbit coupling. My system consists of two inequivalent atoms; HgTe in the ZnS structure, and I am using LDA+U on Hg because I want to "pull down" the high lying 5d-electrons. The SCF calculation converges
 
runsp_c_lapw -so -orb -ec 0.0001 -NI.
 
I then try to calculate the band structure with the following:
using w2web to create the file case.klist_band, then
 
x lapw1 -c -band -up -orb 
this runs without error messages and generates among others the file case.energyup. 
 
When I try to run 
x lapwso -c -up -orb  
 
I get the following error message:

 

*** FORTRAN I/O ERROR 933: END (OR BEGIN) OF FILE WITH NO "END=" SPECIFIER

    FILE: HgTe_LDAU06.energyup, UNIT: 55

( 0)  0xc04ff3b0   __io_ded + 0x408  [/usr/lib//libcl.2]

( 1)  0xc050424c   check_read + 0x64  [/usr/lib//libcl.2]

( 2)  0xc0504778   read_to_newline + 0x354  [/usr/lib//libcl.2]

( 3)  0xc0504ec0   __read_seq_record + 0x30  [/usr/lib//libcl.2]

( 4)  0xc0504bdc   __new_record + 0xcc  [/usr/lib//libcl.2]

( 5)  0xc04f5700   ____F90_START_IO + 0x4d8  [/usr/lib//libcl.2]

( 6)  0x0002311c   _start + 0xa60  [/scratch2/wien2k/lapwso]

0.1u 0.0s 0:00 16%

 
The computer I use for the calculations is not connected to the Internet (the Bilbao Crystal Server). Does the file case.klist_band generated from w2web have the special k-values needed to get the energy values for the spaghetti-plot ?
 
However, there is no problem plotting the bandstructure without so,
when I just plot the bands with lapw1 -c -band -up -orb and the spaghetti -c -up directly (without running the lapwso). 

I have attached my case.struct file.

Thanks!

Best regards

Asta Villanger

 

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