[Wien] Error while calculating elastic constant using IRelast

[413119008 at nitt.edu]

  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 at 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