Respected Sir,
I am using Wien2k 19.2 version in my workstation
with ubuntu OS.When i tried to calculte elastic constant using IRelast
i was getting error as mentioned below.I dont know why the path of
WIEN@k library is shown while executing calljob_lapw.so i kindly
request you to look into this and help me to solve this error.
4 34.0 2.40 2.40
file Cu2MnSe.struct_setrmt generated
next is nn
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command
not found.
n stop error n
clmextrapol_lapw did not extrapolate new density because of missing
Cu2MnSe.rsp
hup: Command not found.
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
no Cu2MnSe.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
stop error
-----------------------------------------------------
ERROR status in Styp1_-2.0
-----------------------------------------------------
*******************************
Styp3_-2.0
*******************************
##########################################
Start for AUTO intialization Styp3_-2.0
##########################################
4 Atoms found: with labels Cu1 Cu2 Mn1 Se1
generate atomic configuration for atom 1 : Cu1
generate atomic configuration for atom 2 : Cu2
generate atomic configuration for atom 3 : Mn1
generate atomic configuration for atom 4 : Se1
next is setrmt
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
DSTMAX: 20.000000000000000
iix,iiy,iiz 5 5 5 40.823185000000002
42.489435000000000 58.934490000000004
NAMED ATOM: Cu1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Cu2 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Mn1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: Se1 Z changed to IATNR+999 to determine equivalency
ATOM 1 Cu1 ATOM 4 Se1
RMT( 1)=2.46000 AND RMT( 4)=2.40000
SUMS TO 4.86000 LT. NN-DIST= 5.03473
ATOM 2 Cu2 ATOM 3 Mn1
RMT( 2)=2.46000 AND RMT( 3)=2.46000
SUMS TO 4.92000 LT. NN-DIST= 5.03473
ATOM 3 Mn1 ATOM 1 Cu1
RMT( 3)=2.46000 AND RMT( 1)=2.46000
SUMS TO 4.92000 LT. NN-DIST= 5.03473
ATOM 4 Se1 ATOM 2 Cu2
RMT( 4)=2.40000 AND RMT( 2)=2.46000
SUMS TO 4.86000 LT. NN-DIST= 5.03473
STOP NN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w
atom Z RMT-max RMT
1 29.0 2.43 2.43
2 29.0 2.43 2.43
3 25.0 2.43 2.43
4 34.0 2.37 2.37
file Cu2MnSe.struct_setrmt generated
next is nn
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command
not found.
n stop error n
clmextrapol_lapw did not extrapolate new density because of missing
Cu2MnSe.rsp
hup: Command not found.
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
no Cu2MnSe.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
stop error
-----------------------------------------------------
ERROR status in Styp3_-2.0
with regards
Narayanan Namboodiri P
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