[Wien] Error in Calculation

[vishal jain]

Dear Sir

Error in run_lapw

I shows how i am getting error

nrl at nrl-desktop:~$ cd WIEN
nrl at nrl-desktop:~/WIEN$ cd Vishal
nrl at nrl-desktop:~/WIEN/Vishal$ init_lapw
continue with  lstart or restart with setrmt (c/r)
r
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.

Enter reduction in %
3
 specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]
 DSTMAX:   20.000000000000000

    ATOM  1  Ti         ATOM  2  C
 RMT(  1)=2.12000 AND RMT(  2)=1.88000
 SUMS TO 4.00000  LT.  NN-DIST= 4.15642

    ATOM  2  C          ATOM  1  Ti
 RMT(  2)=1.88000 AND RMT(  1)=2.12000
 SUMS TO 4.00000  LT.  NN-DIST= 4.15642
STOP NN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w
atom  Z   RMT-max   RMT
 1  22.0  2.12   2.12
 2   6.0  1.88   1.88
Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
a
>   nn    (19:09:01)  specify nn-bondlength factor: (usually=2) [and
optionally dlimit (about 1.d-5)]
2
 DSTMAX:   20.000000000000000

    ATOM  1  Ti         ATOM  2  C
 RMT(  1)=2.12000 AND RMT(  2)=1.88000
 SUMS TO 4.00000  LT.  NN-DIST= 4.15642

    ATOM  2  C          ATOM  1  Ti
 RMT(  2)=1.88000 AND RMT(  1)=2.12000
 SUMS TO 4.00000  LT.  NN-DIST= 4.15642
STOP NN ENDS
0.0u 0.0s 0:02.85 0.0% 0+0k 0+24io 0pf+0w
-----> check in  Vishal.outputnn  for overlapping spheres,
       coordination and nearest neighbor distances
emacs: Command not found.
-----> continue with sgroup or edit the Vishal.struct file (c/e)
x
>   sgroup    (19:09:16) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: m-3m   4/m -3 2/m   Oh
  Names of point group: m-3m   4/m -3 2/m   Oh
Number and name of space group: 225 (F m -3 m)
-----> check in  Vishal.outputsgroup  for proper symmetry, compare
       with your struct file and later with  Vishal.outputs
emacs: Command not found.
       sgroup has also produced a new struct file based on your old one.
       If you see warnings above, consider to use the newly generated
       struct file, which you can view (edit) now.
-----> continue with symmetry (old case.struct) or use/edit
Vishal.struct_sgroup ? (c/e)
c
>   symmetry    (19:09:17) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w
-----> check in  Vishal.outputs  the symmetry operations,
       the point symmetries and compare with results from sgroup
emacs: Command not found.
-----> continue with lstart or edit the Vishal.struct_st file (c/e/x)
c
 An old Vishal.inst file is present. Do you want to overwrite it (N/y)
n
>   lstart    (19:09:25)   SELECT XCPOT:
  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: WC-GGA (Wu-Cohen 2006)
               19: PBEsol-GGA (Perdew etal. 2008)

13
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
select core state
-6.0
STOP LSTART ENDS
0.2u 0.0s 0:08.38 3.2% 0+0k 0+936io 0pf+0w
emacs: Command not found.
-----> continue with kgen or edit the Vishal.inst file and rerun lstart
(c/e)
c
-----> in  Vishal.in1_st  select   RKmax ( usually 5.0 - 9.0 )
emacs: Command not found.
-----> in  Vishal.in2_st  select   LM's, GMAX and Fermi-Energy method
emacs: Command not found.
>   inputfiles prepared    (19:09:35)
>   kgen    (19:09:35)   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to
specify 3 divisions of G)
1000
 length of reciprocal lattice vectors:   1.309   1.309   1.309  10.000
10.000  10.000
          47  k-points generated, ndiv=          10          10          10
STOP KGEN ENDS
0.0u 0.0s 0:07.27 0.2% 0+0k 0+208io 0pf+0w
-----> check in  Vishal.klist  number of generated K-points
emacs: Command not found.
-----> continue with dstart or execute kgen again or exit (c/e/x)
c
>   dstart     (19:09:45) STOP DSTART ENDS
3.4u 0.0s 0:03.43 100.0% 0+0k 0+376io 0pf+0w
-----> check in  Vishal.outputd  if gmax > gmin, normalization
emacs: Command not found.
-----> new Vishal.in0 generated
-----> do you want to perform a spinpolarized calculation ? (n/y)
y
>   dstart -up     (19:09:57) STOP DSTART ENDS
3.2u 0.0s 0:03.29 99.6% 0+0k 0+368io 0pf+0w
emacs: Command not found.
>   dstart -dn     (19:10:00) STOP DSTART ENDS
3.2u 0.0s 0:03.29 100.0% 0+0k 0+376io 0pf+0w
emacs: Command not found.
-----> do you want to perform an antiferromagnetic calculation ? (N/y)
n
init_lapw finished ok

nrl at nrl-desktop:~/WIEN/Vishal$ instgen_lapw
 2 Atoms found: Ti C
 An old Vishal.inst file has been found. Do you want to overwrite (y/n)
y
generate atomic configuration for atom 1 : Ti
generate atomic configuration for atom 2 : C
nrl at nrl-desktop:~/WIEN/Vishal$ run_lapw
hup: Command not found.
/home/nrl/WIEN/lapw0: Command not found.

>   stop error
nrl at nrl-desktop:~/WIEN/Vishal$
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