[Wien] Ubuntu premature STOP during initialize calc.

iaki island iakovos.island at gmail.com
Sun Mar 13 02:50:21 CET 2011


Dear All,
I am new to WIEN but nevertheless I successfully installed on Ubuntu 10.04
on both my laptop (Lenovo Thinkpad T500) and Desktop (Dell Inspiron) both
32bit. All compile.msg files are empty of Errors.
The problem I am having is the following and I cannot find a similar one in
the forums. During the initialization I get premature STOP commands which in
the end stop the full initialization.
For example, during "xnn" the output is:
------------------------------------------------------------

Invalid null command.
STOP NN ENDS
 specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]
 DSTMAX:   20.000000000000000
 NAMED ATOM: Ti1       Z changed to IATNR+999 to determine equivalency

    ATOM  1  Ti1        ATOM  2  C
 RMT(  1)=2.05000 AND RMT(  2)=1.81000
 SUMS TO 3.86000  LT.  NN-DIST= 4.08937

    ATOM  2  C          ATOM  1  Ti1
 RMT(  2)=1.81000 AND RMT(  1)=2.05000
 SUMS TO 3.86000  LT.  NN-DIST= 4.08937
0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w


------------------------------------------------------------
During "x lstart"
----------------------------------------
Invalid null command.
  SELECT XCPOT:
  recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: WC-GGA (Wu-Cohen 2006)
               19: PBEsol-GGA (Perdew etal. 2008)
  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
STOP LSTART ENDS
0.2u 0.0s 0:00.29 100.0% 0+0k 0+776io 0pf+0w

------------------------------------------------------------

At this stage the initialization does not let me go any further. On viewing
*.outputst I find the first two lines have warnings:

--------------------------------------------------------------------
WARNING: R0 for atom    1 Z= 22.00 too big


WARNING: R0 for atom    1 Z= 22.00 too big

--------------------------------------------------------------------

Any ideas?
Iakovos
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