[Wien] OPTIC ERROR

[prasenjit roy]

Dear Prof Blaha and WIEN2k users,



                    During OPTIC run I am having problem. I could not
understand the source of it from userguide and also the previous mailing
list so I decided to put it in mailing list. Hopefully you can help me
solving this.
                    I want to obtain XMCD for Fe2P (s.gr. 189). I ran
"runsp_lapw -c -p ". And after converging the scf cycle, I initialized for
SO, with magnetic direction along (0, 0, 1), and ran SO. "runsp_lapw -c
-so", then changed, case.in2c, case.in1c, case.ksym, case.inc. Finally ran
"runsp_lapw -so -c -s lapw1 -e lcore". Notice that, I ran normal scf cycle
with '-p' tag but later without it, so that the necessary weight, vector,
corewf files are generated. But putting the following case.inop
-------------------------------------------------------------------------------------------------------------------------------------------------------------------
99999 1       number of k-points, first k-point
-5.0 5.0 380 Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23
2             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
3             Re zz
OFF           ON/OFF   writes MME to unit 4
------------------------------------------------------------------------------------------------------------------------------------------------------------------
I got error while running, "x optic -c -so -up"

------------------------------------------------------------------------------------------------------------------------------------------------------------------
module: Command not found.
forrtl: severe (64): input conversion error, unit 35, file
/home/mhgdroy/wiensample/sample/fe2p/xmcd/test1/sample1-so/sample1-so.corewfup
Image              PC                Routine            Line        Source
opticc             00000000004E9F8D  Unknown               Unknown  Unknown
opticc             00000000004E8A95  Unknown               Unknown  Unknown
opticc             0000000000492AB0  Unknown               Unknown  Unknown
opticc             000000000045217A  Unknown               Unknown  Unknown
opticc             0000000000451970  Unknown               Unknown  Unknown
opticc             00000000004715B3  Unknown               Unknown  Unknown
opticc             000000000046E96F  Unknown               Unknown  Unknown
opticc             000000000043C80A  cor_mat_                  220
 sph-UPcor_tmp.f
opticc             000000000041DB25  MAIN__                    459  opmain.f
opticc             000000000040362C  Unknown               Unknown  Unknown
libc.so.6          00002B20F5692C8D  Unknown               Unknown  Unknown
opticc             0000000000403529  Unknown               Unknown  Unknown
--------------------------------------------------------------------------------------------------------------------------------------------------------------------
I checked my case.corewfup file, it is properly written. Then where the
error is coming from? Thank you very much in advance.


With kind regards,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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