[Wien] Reg: error in supercell calculation
shwetha gummula
shwetha.gummula at gmail.com
Sun Apr 21 13:13:06 CEST 2013
Dear Stefan sir,
Thank you for your reply sir. But i have some doubt, in the
initialization process it is giving error like shown below, after this
initializing (error) can i run instgen_lapw and accept the new case.inst
file and i can proceed for further calculations.
i have proceded as follows while initialization, is there any mistakes
while accepting the the new file, and moreover it will ask continue with
symmetry (old case.struct) or use/edit super.struct_sgroup ? (c/e), ----->
continue with lstart or edit the super.struct_st file (c/e/x), ----->
continue with kgen or edit the super.inst file and rerun lstart (c/e)
e, every time do i have to accept the new files every time.
init_lapw as follows:
NN ENDS
0.4u 0.0s 0:02.06 20.8% 0+0k 0+712io 0pf+0w
-----> check in super.outputnn for overlapping spheres,
coordination and nearest neighbor distances
-----> continue with sgroup or edit the super.struct file (c/e)
c
> sgroup (16:17:52) warning: No literal name specified for atom 2.
Using Z value as identifier.
warning: No literal name specified for atom 2.
Using Z value as identifier.
warning: No literal name specified for atom 2.
Using Z value as identifier.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Names of point group: mm2 mm2 C2v
Number and name of space group: 65 (C m m m)
-----> check in super.outputsgroup for proper symmetry, compare
with your struct file and later with super.outputs
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
super.struct_sgroup ? (c/e)
c
> symmetry (16:18:40) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+64io 0pf+0w
-----> check in super.outputs the symmetry operations,
the point symmetries and compare with results from sgroup
-----> continue with lstart or edit the super.struct_st file (c/e/x)
c
CREATE A NEW super.inst FILE with PROPER ATOMS
Eventually specify switches for instgen_lapw (or press ENTER):
-up (default) -dn -nm (non-magnetic) -ask
-nm
9 Atoms found:
> lstart (16:18:48) SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
5
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
NUMBER OF ELECTRONS NE IZ 29.0000000000000 28
NUMBER OF ELECTRONS NE IZ 32.0000000000000 28
LSTART ENDS
0.9u 0.0s 0:04.84 20.8% 0+0k 0+3120io 0pf+0w
ERROR !!! nstop,iter,tets,test 362 3 9.999999974752427E-007
nstop,iter,tets,test 362 2 9.999999974752427E-007
You have to change your atomic configuration in super.inst
ERROR !!! NUMBER OF ELECTRONS NE IZ 29.0000000000000 28 NUMBER OF ELECTRONS
NE IZ 32.0000000000000 28
You have to change your atomic configuration in super.inst or Z in
super.struct
-----> continue with kgen or edit the super.inst file and rerun lstart (c/e)
e
An old super.inst file is present. Do you want to overwrite it (N/y)
y
CREATE A NEW super.inst FILE with PROPER ATOMS
Eventually specify switches for instgen_lapw (or press ENTER):
-up (default) -dn -nm (non-magnetic) -ask
-nm
9 Atoms found:
> lstart (16:19:03) SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
5
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
NUMBER OF ELECTRONS NE IZ 29.0000000000000 28
NUMBER OF ELECTRONS NE IZ 32.0000000000000 28
LSTART ENDS
0.9u 0.0s 0:04.36 23.1% 0+0k 0+2960io 0pf+0w
ERROR !!! nstop,iter,tets,test 362 3 9.999999974752427E-007
nstop,iter,tets,test 362 2 9.999999974752427E-007
You have to change your atomic configuration in super.inst
ERROR !!! NUMBER OF ELECTRONS NE IZ 29.0000000000000 28 NUMBER OF ELECTRONS
NE IZ 32.0000000000000 28
You have to change your atomic configuration in super.inst or Z in
super.struct
-----> continue with kgen or edit the super.inst file and rerun lstart (c/e)
c
-----> in super.in1_st select RKmax ( usually 5.0 - 9.0 )
-----> in super.in2_st select LM's, GMAX and Fermi-Energy method
> inputfiles prepared (16:19:17)
> kgen (16:19:17) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to
specify 3 divisions of G)
100
length of reciprocal lattice vectors: 0.814 0.814 0.813 4.645
4.645 4.635
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
0
21 k-points generated, ndiv= 4 4 4
KGEN ENDS
0.0u 0.0s 0:02.91 0.0% 0+0k 0+56io 0pf+0w
-----> check in super.klist number of generated K-points
-----> continue with dstart or execute kgen again or exit (c/e/x)
c
> dstart (16:19:23) forrtl: severe (24): end-of-file during read,
unit 81, file /home/workstation2/compounds/YbNiGe3/super/chk/super/super.rsp
Image PC Routine Line
Source
dstart 00000000004BBF1D Unknown Unknown Unknown
dstart 00000000004BAA25 Unknown Unknown Unknown
dstart 0000000000468270 Unknown Unknown Unknown
dstart 000000000043094A Unknown Unknown Unknown
dstart 0000000000430140 Unknown Unknown Unknown
dstart 0000000000444E4C Unknown Unknown Unknown
dstart 000000000040F333 init_ 96 init.f
dstart 000000000040E22D MAIN__ 9 dstart.f
dstart 00000000004035DC Unknown Unknown Unknown
libc.so.6 00002B7E2AC9776D Unknown Unknown Unknown
dstart 00000000004034D9 Unknown Unknown Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /home/workstation2/wien2k/dstart dstart.def failed
stop error
Please help me regarding this.
Thanking you
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