[Wien] Error in optic
uchit chaudhary
uchitchaudhary99 at gmail.com
Tue Jan 20 18:44:25 CET 2026
Dear experts,
I calculated effective mass in GGA-PBE using this command
init_lapw -b -vxc 13 -rkmax 7 -numk 500
run_lapw -ec 0.00001 -cc 0.0001
Then edited GaAs.in1c and GaAs.inop
and run this:
x lapw1
x optic
x mstar -settol 1.0e-5
The calculation is successful.
But when I included SOC, I got error like this:
Detected input arguments = 2
Input mommat file = ./GaAs.mommat2up
Degeneracy tolerance dEtol = 1.0e-5 [Ha]
Confirming text-to-number conversion dEtol = 1.00000E-05 [Ha]
The input file ./GaAs.mommat2up was found.
number of lines in mommat file = 213314
Entering the main loop...
ikpt = 1
n = 1
k = 5
m = 1
alpha = 1
beta = 1
pij(alpha,n,k) = (NaN,NaN)
pij(beta,k,m) = (NaN,NaN)
pij(beta,n,k) = (NaN,NaN)
pij(alpha,k,m) = (NaN,NaN)
dEij(n,k) = 2.64745392E-02
dEij(m,k) = 2.64745392E-02
dM = (NaN,NaN)
dE = -2.64745392E-02
p2 = (NaN,NaN)
STOP Error: dM is not finite
0.147u 0.011s 0:00.15 100.0% 0+0k 0+32io 0pf+0w
When I checked I found that the command x optic -up -so did not create this
file: GaAs.mommat2up
The following process I did:
init_lapw -b -vxc 13 -rkmax 7 -numk 500
run_lapw -ec 0.00001 -cc 0.0001
save_lapw -d nonSOC
init_so_lapw (here, I chose 1 0 0 direction and applied SOC for Ga and As
and non-spin)
run_lapw -ec 0.00001 -cc 0.0001 -so
edited GaAs.in1c and GaAs.inso and used Emax 5.0
x lapw1
x lapwso
rm GaAs.vspup
rm GaAs.vspdn
cp GaAs.vsp GaAs.vspup
cp GaAs.vsp GaAs.vspdn
cp GaAs.vectorso GaAs.vectorsoup
(here I checked GaAs.vsp which is not empty)
Edited GaAs.inop and it is like this:
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>
Then,
x optic -so -up (but did not generated GaAs.mommat2up file when I checked
this)
x mstar -up -settol 1.0e-5
The calculation is not completed.
I think the optic program does not supported in my case " Create symbolic
links (or copy) to emulate a spin-polarized calculation for the optics
module"
How to solve this issue? Did I make any mistake in following the steps?
On Mon, Jan 19, 2026 at 11:41 PM uchit chaudhary <uchitchaudhary99 at gmail.com>
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, <uchitchaudhary99 at gmail.com>
> wrote:
>
>> Dear experts,
>>
>> I followed all the steps as suggested in the article:
>> 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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