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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