[Wien] help for dstart error

[Fecher, Gerhard]

Your second atom has
RMT=    0.0200
must be a very very small atom

seems youre structure file is wrong, you need to correct it

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Mamta Chauhan [mamta.chauhan71 at gmail.com]
Gesendet: Dienstag, 29. Oktober 2013 10:54
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] help for dstart error

Dear Sir,

For convenience I am also pasting the data of dstart file here



VN
H   LATTICE,NONEQUIV.ATOMS:  2187_P-6m2
MODE OF CALC=RELA unit=ang
  5.196749  5.196749  5.007776 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
V          NPT=  781  R0=0.00005000 RMT=    1.9600   Z: 23.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33000000 Y=0.66000000 Z=0.50000000
          MULT= 3          ISPLIT= 8
      -2: X=0.33000000 Y=0.67000000 Z=0.50000000
      -2: X=0.34000000 Y=0.67000000 Z=0.50000000
N          NPT=  781  R0=0.00010000 RMT=    0.0200   Z:  7.0
LOCAL ROT MATRIX:    0.0000000 0.8660254 0.5000000
                     0.0000000-0.5000000 0.8660254
                     1.0000000 0.0000000 0.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       1
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       2
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       5
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       6
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.00000000
       7
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       8
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       9
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      10
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
      12

With thanks and regards.
mamta


On Tue, Oct 29, 2013 at 3:00 PM, Mamta Chauhan <mamta.chauhan71 at gmail.com<mailto:mamta.chauhan71 at gmail.com>> wrote:
Dear Dr. Stefaan

Thanks for your reply.
Please find attached the struct file with this mail.

The error I got is as follows:


Commandline: x dstart -c -c
Program input is: ""

forrtl: severe (24): end-of-file during read, unit 81, file /home/gga/data/VNWC2/VNWC2.rsp

Image              PC        Routine            Line        Source

dstart             080C3F81  Unknown               Unknown  Unknown

dstart             080C3505  Unknown               Unknown  Unknown

dstart             0808C81E  Unknown               Unknown  Unknown

dstart             08068326  Unknown               Unknown  Unknown

dstart             08067FC1  Unknown               Unknown  Unknown

dstart             08073C14  Unknown               Unknown  Unknown

dstart             080539C2  Unknown               Unknown  Unknown

dstart             08052AD9  Unknown               Unknown  Unknown

dstart             08049FC5  Unknown               Unknown  Unknown

libc.so.6          0069FDE3  Unknown               Unknown  Unknown

dstart             08049F01  Unknown               Unknown  Unknown

0.003u 0.000s 0:00.00 0.0%      0+0k 0+16io 0pf+0w

error: command   /home/gga/wien2k/dstart dstart.def   failed




Continue with

Looking forward to Your kind reply.

With thanks and regards.
Mamta



On Tue, Oct 29, 2013 at 1:34 PM, Stefaan Cottenier <Stefaan.Cottenier at ugent.be<mailto:Stefaan.Cottenier at ugent.be>> wrote:
I want to run scf for WC-type structure having P-m62 space group for two
atoms. I generated the structure file for this structure. But when I
reached to  x dstart switch I got dstart error.

Please help and suggest me the solution for this problem.

Including your case.struct will strongly increase your chances to get a useful reply.

Stefaan

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