Hi,
While going through the steps in [1]:
username@computername:~/wiendata/GaAs$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_24.1 (Release 1/8/2024)
init_lapw -b -vxc 13 -rkmax 7 -numk 500
...
x lapwso
Here, I encountered the following error:
username@computername:~/wiendata/GaAs$ ln -s GaAs.vsp GaAs.vspup
ln: failed to create symbolic link 'GaAs.vspup': File exists
When I checked, I found that error was caused by there being empty files
for GaAs.vspdn and GaAs.vspup (which must have been created by the
program in an early step):
username@computername:~/wiendata/GaAs$ ls -l *.vsp*
-rw-rw-r-- 1 username username 31472 Jan 19 11:51 GaAs.vsp
-rw-rw-r-- 1 username username 0 Jan 19 08:23 GaAs.vspdn
-rw-rw-r-- 1 username username 31532 Jan 19 08:22 GaAs.vspdn_st
-rw-rw-r-- 1 username username 31472 Jan 19 11:51 GaAs.vsp_old
-rw-rw-r-- 1 username username 31532 Jan 19 08:22 GaAs.vsp_st
-rw-rw-r-- 1 username username 0 Jan 19 09:23 GaAs.vspup
Following Prof. Blaha's advice at [2] resolved the problem when I did:
username@computername:~/wiendata/GaAs$ cp GaAs.vsp GaAs.vspup
username@computername:~/wiendata/GaAs$ cp GaAs.vsp GaAs.vspdn
username@computername:~/wiendata/GaAs$ cp GaAs.vectorso GaAs.vectorsoup
username@computername:~/wiendata/GaAs$ x optic -so -up
STOP OPTIC END
129.611u 1.995s 2:11.81 99.8% 0+0k 504+302208io 2pf+0w
[1] https://arxiv.org/abs/2007.03816v1
[2]
https://www.mail-archive.com/[email protected]/msg23931.html
Kind Regards,
Gavin
WIEN2k user
On 1/19/2026 10:56 AM, uchit chaudhary wrote:
I have all the final working files in the case directory with the name
"case.xxxx", after the command:
x lapw1 -band
x lapwso
The case.vspup is empty and further : x optic -so -up (not working)
On Mon, 19 Jan 2026, 8:40 pm uchit chaudhary,
<[email protected]> wrote:
Dear experts,
I followed all the steps as suggested in the
article:https://doi.org/10.1016/j.cpc.2020.107648
<https://doi.org/10.1016/j.cpc.2020.107648>
Steps that I did:
1. init_lapw -b -vxc 13 -rkmax 7 -numk 500
2. run_lapw -ec 0.00001 -cc 0.0001
3. save_lapw -d noSOC
4. init_so lapw
5. run_lapw -ec 0.00001 -cc 0.0001 -so
6. created 3 input files are:
#case.in1c
WFFIL EF=.33516062466211660370 Old .3350864623863498 0.3351977058
(WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 6 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)
2 0.30 0.0000 CONT 1
2 -1.09 0.0010 CONT 1
0 0.30 0.0000 CONT 1
1 0.30 0.0000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
global APW/LAPW)
2 0.30 0.0000 CONT 1
2 -2.65 0.0010 CONT 1
0 0.30 0.0000 CONT 1
0 -0.82 0.0010 CONT 1
1 0.30 0.0000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 5.0 30 emin / de
(emax=Ef+de) / band
##############
case.inso
WFFIL
4 0 0 llmax,ipr,kpot
-10 5.0 Emin, Emax
0 0 1 h,k,l (direction of magnetization)
2 number of atoms with RLO
1 0.30 0.0000 CONT atom-number, E-param for RLO
2 0.30 0.0000 CONT atom-number, E-param for RLO
0 0 number of atoms without SO, atomnumbers
###############3
case.inop
99999 1 number of k-points, first k-point
-5.0 5.0 9999 Emin, Emax for matrix elements, NBvalMAX
2 number of choices (columns in *outmat): 2: hex or
tetrag. case
1 Re xx
3 Re zz
ON ON/OFF writes MME to unit 4
Choices:
1......Re <x><x>
2......Re <y><y>
3......Re <z><z>
4......Re <x><y>
5......Re <x><z>
6......Re <y><z>
7......Im <x><y>
8......Im <x><z>
9......Im <y><z>
########################
created cae.klist_band for L-Gamma-X
Then:
x lapw1 -band
x lapwso
ln -s case.vsp case.vspup
ln -s case.vsp case.vspdn
ln -s case.vectorso case.vectorsoup
x optic -so -up (does not worked)
this is the error:
At line 53 of file atpar_op.f (unit = 18, file = 'test.vspup')
Fortran runtime error: End of file
Error termination. Backtrace:
#0 0x14fcee15cd11 in ???
#1 0x14fcee15d859 in ???
#2 0x14fcee15e53f in ???
#3 0x14fcee3a1c4b in ???
#4 0x14fcee3a226a in ???
#5 0x14fcee39ecd0 in ???
#6 0x14fcee3a35a4 in ???
#7 0x14fcee3a4a1b in ???
#8 0x55f39982bb70 in ???
#9 0x55f399846701 in ???
#10 0x55f399837225 in ???
#11 0x55f39982834e in ???
#12 0x14fceddd8082 in __libc_start_main
at ../csu/libc-start.c:308
#13 0x55f39982837d in ???
#14 0xffffffffffffffff in ???
0.114u 0.015s 0:00.13 92.3% 0+0k 0+64io 0pf+0w
error: command
/home/uchit/wien2k_23.1-installed/WIEN2k_23.1/opticc upoptic.def
faile
Is there any mistake in calculation?
Best regards,
Uchit Chaudhary
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