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<DIV><FONT face=Arial size=2>Hi, Thomas,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Something is indeed missing from your structure
file! Because it should be a "-" after each ATOM. That is, for example,
</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2><FONT color=#0000ff>ATOM 1: X=0.00000000
Y=0.00000000 Z=0.00000000</FONT><FONT face="Times New Roman" size=3>
</FONT></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2>should be changed into:</FONT></DIV>
<DIV><FONT face=Arial size=2><FONT color=#0000ff>ATOM -1:
X=0.00000000 Y=0.00000000 Z=0.00000000</FONT><FONT face="Times New Roman"
size=3> </FONT></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2>The reason for this is that you
probably did not go through all the steps in the
initialization. </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Regards,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Xiangyuan CUI.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>-------------------------------------------</FONT></DIV>
<DIV><BR><FONT face=sans-serif size=2>I think that the struct file is
correct:</FONT> <BR><BR><FONT face=sans-serif size=2>
</FONT><BR><FONT
face=sans-serif color=blue size=2>F LATTICE,NONEQUIV.ATOMS: 3
225_Fm-3m
</FONT><BR><FONT
face=sans-serif color=blue size=2>MODE OF CALC=RELA unit=ang
</FONT><BR><FONT face=sans-serif color=blue size=2> 10.822466
10.822466 10.822466 90.000000 90.000000 90.000000
</FONT><BR><FONT face=sans-serif color=blue
size=2>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> MULT= 1
ISPLIT= 2</FONT> <BR><FONT face=sans-serif
color=blue size=2>X1 NPT= 781
R0=0.00010000 RMT= 2.0000 Z: 13.0
</FONT><BR><FONT face=sans-serif
color=blue size=2>LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000</FONT> <BR><FONT face=sans-serif color=blue size=2>
0.0000000
1.0000000 0.0000000</FONT> <BR><FONT face=sans-serif color=blue size=2>
0.0000000
0.0000000 1.0000000</FONT> <BR><FONT face=sans-serif color=blue size=2>ATOM
2: X=0.25000000 Y=0.25000000 Z=0.25000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> MULT= 2
ISPLIT= 2</FONT> <BR><FONT face=sans-serif
color=blue size=2> 2: X=0.75000000 Y=0.75000000
Z=0.75000000</FONT> <BR><FONT face=sans-serif color=blue size=2>Y1
NPT= 781 R0=0.00005000 RMT= 2.0000
Z: 27.0
</FONT><BR><FONT face=sans-serif color=blue size=2>LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000</FONT> <BR><FONT face=sans-serif color=blue
size=2>
0.0000000 1.0000000 0.0000000</FONT> <BR><FONT face=sans-serif color=blue
size=2>
0.0000000 0.0000000 1.0000000</FONT> <BR><FONT face=sans-serif color=blue
size=2>ATOM 3: X=0.50000000 Y=0.50000000 Z=0.50000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> MULT= 1
ISPLIT= 2</FONT> <BR><FONT face=sans-serif
color=blue size=2>Z1 NPT= 781
R0=0.00005000 RMT= 2.0000 Z: 24.0
</FONT><BR><FONT face=sans-serif
color=blue size=2>LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000</FONT> <BR><FONT face=sans-serif color=blue size=2>
0.0000000
1.0000000 0.0000000</FONT> <BR><FONT face=sans-serif color=blue size=2>
0.0000000
0.0000000 1.0000000</FONT> <BR><FONT face=sans-serif color=blue size=2> 48
NUMBER OF SYMMETRY OPERATIONS</FONT> <BR><FONT
face=sans-serif color=blue size=2> 1 0 0 0.0000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> 0-1 0 0.0000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> 0 0-1 0.0000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> 1</FONT> <BR><FONT
face=sans-serif color=blue size=2> 1 0 0 0.0000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> 0 0-1 0.0000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> 0-1 0 0.0000000</FONT> <BR><FONT
face=sans-serif color=blue size=2> 2</FONT> <BR><FONT
face=sans-serif color=blue size=2>.</FONT> <BR><FONT face=sans-serif color=blue
size=2>.</FONT> <BR><FONT face=sans-serif color=blue size=2>.</FONT> <BR><FONT
face=sans-serif color=blue size=2>.</FONT> <BR><FONT face=sans-serif color=blue
size=2> 47</FONT> <BR><FONT face=sans-serif color=blue
size=2>-1 0 0 0.0000000</FONT> <BR><FONT face=sans-serif color=blue
size=2> 0 1 0 0.0000000</FONT> <BR><FONT face=sans-serif color=blue
size=2> 0 0 1 0.0000000</FONT> <BR><FONT face=sans-serif color=blue
size=2> 48</FONT> <BR><BR><FONT face=sans-serif size=2>I
think I adapted the scripts wrong.</FONT> <BR><FONT face=sans-serif size=2>What
have I to change in the eos.job and the others before running it?</FONT>
<BR><FONT face=sans-serif size=2>I suggest line 10 and 11.</FONT> <BR><BR><FONT
face=sans-serif size=2>eos.job:</FONT> <BR><BR><FONT face=sans-serif color=blue
size=2>#!/bin/csh -f</FONT> <BR><FONT face=sans-serif color=blue size=2>#Modify
this script according to your needs</FONT> <BR><FONT face=sans-serif color=blue
size=2> </FONT> <BR><FONT face=sans-serif color=blue size=2>set flist = `ls
eos_*.struct | cut -c 1-9`</FONT> <BR><FONT face=sans-serif color=blue size=2>cd
./eos</FONT> <BR><FONT face=sans-serif color=blue size=2>foreach i
($flist)</FONT> <BR><FONT face=sans-serif color=blue size=2>echo $i</FONT>
<BR><FONT face=sans-serif color=blue size=2>cp ../$i.struct ./eos.struct</FONT>
<BR><FONT face=sans-serif color=blue size=2>x_lapw dstart</FONT> <BR><FONT
face=sans-serif color=blue size=2>x_lapw dstart -up</FONT> <BR><FONT
face=sans-serif color=blue size=2>x_lapw dstart -dn</FONT> <BR><FONT
face=sans-serif color=blue size=2>#cp ../result/$i.clmsum ./eos.clmsum</FONT>
<BR><FONT face=sans-serif color=blue size=2>#cp ../result/$i.clmup
./eos.clmup</FONT> <BR><FONT face=sans-serif color=blue size=2>#cp
../result/$i.clmdn ./eos.clmdn</FONT> <BR><FONT face=sans-serif color=blue
size=2>run_lapw -ec 0.0001</FONT> <BR><FONT face=sans-serif color=blue
size=2> set stat = $status</FONT> <BR><FONT
face=sans-serif color=blue size=2> if ($stat)
then</FONT> <BR><FONT face=sans-serif color=blue size=2>
echo "ERROR status in" $i</FONT> <BR><FONT face=sans-serif
color=blue size=2> exit 1</FONT> <BR><FONT
face=sans-serif color=blue size=2> endif</FONT>
<BR><FONT face=sans-serif color=blue size=2> </FONT> <BR><FONT
face=sans-serif color=blue size=2>echo $i >> error</FONT> <BR><FONT
face=sans-serif color=blue size=2>x lapw2 -p -qtl | & tee -a error</FONT>
<BR><FONT face=sans-serif color=blue size=2>x tetra</FONT> <BR><FONT
face=sans-serif color=blue size=2>mv eos.outputt $i.outputt</FONT> <BR><FONT
face=sans-serif color=blue size=2>mv eos.qtl $i.qtl</FONT> <BR><FONT
face=sans-serif color=blue size=2>mv eos.dos1 $i.dos1</FONT> <BR><FONT
face=sans-serif color=blue size=2>mv eos.dos1ev $i.dos1ev</FONT> <BR><FONT
face=sans-serif color=blue size=2>save_lapw $i</FONT> <BR><FONT face=sans-serif
color=blue size=2>mv $i.* ../result</FONT> <BR><FONT face=sans-serif color=blue
size=2>end</FONT> <BR><BR><FONT face=sans-serif size=2>But then the following
error appears when I activated a line:</FONT> <BR><BR><FONT face=sans-serif
color=red size=2> LAPW0 END</FONT> <BR><FONT face=sans-serif color=red
size=2>LAPW1 - Error</FONT> <BR><FONT face=sans-serif color=red size=2>ERROR
status in eos_-10.0 </FONT><BR><BR><FONT face=sans-serif size=2>but the struct
file looks ok.</FONT> <BR><BR><FONT face=sans-serif size=2>When I activate
</FONT><FONT face=sans-serif color=red size=3>all</FONT><FONT face=sans-serif
size=2> lines for tetra.job I have the following errors:</FONT> <BR><BR><FONT
face=sans-serif color=red size=2>tetra__-1.0</FONT> <BR><FONT face=sans-serif
color=red size=2>PGFIO-F-231/formatted read/unit=20/error on data
conversion.</FONT> <BR><FONT face=sans-serif color=red size=2> File name =
tetra.struct formatted, sequential access record = 17</FONT>
<BR><FONT face=sans-serif color=red size=2> In source file struct.f, at
line number 62</FONT> <BR><FONT face=sans-serif color=red size=2>0.000u 0.000s
0:00.00 0.0% 0+0k 0+0io 181pf+0w</FONT> <BR><FONT
face=sans-serif color=red size=2>PGFIO-F-231/formatted read/unit=20/error on
data conversion.</FONT> <BR><FONT face=sans-serif color=red size=2> File
name = tetra.struct formatted, sequential access record =
17</FONT> <BR><FONT face=sans-serif color=red size=2> In source file
struct.f, at line number 62</FONT> <BR><FONT face=sans-serif color=red
size=2>0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 181pf+0w</FONT>
<BR><FONT face=sans-serif color=red size=2>PGFIO-F-231/formatted
read/unit=20/error on data conversion.</FONT> <BR><FONT face=sans-serif
color=red size=2> File name = tetra.struct formatted,
sequential access record = 17</FONT> <BR><FONT face=sans-serif color=red
size=2> In source file struct.f, at line number 62</FONT> <BR><FONT
face=sans-serif color=red size=2>0.000u 0.000s 0:00.00 0.0%
0+0k 0+0io 181pf+0w</FONT> <BR><FONT face=sans-serif color=red size=2>cp:
cannot stat `../result/tetra__-1.0.clmsum': No such file or directory</FONT>
<BR><FONT face=sans-serif color=red size=2>cp: cannot stat
`../result/tetra__-1.0.clmup': No such file or directory</FONT> <BR><FONT
face=sans-serif color=red size=2>cp: cannot stat `../result/tetra__-1.0.clmdn':
No such file or directory</FONT> <BR><FONT face=sans-serif color=red
size=2>PGFIO-F-231/formatted read/unit=20/error on data conversion.</FONT>
<BR><FONT face=sans-serif color=red size=2> File name = tetra.struct
formatted, sequential access record = 17</FONT> <BR><FONT
face=sans-serif color=red size=2> In source file readstruct.f, at line
number 65</FONT> <BR><FONT face=sans-serif color=red size=2>ERROR status in
tetra__-1.0</FONT> <BR><BR><BR><FONT face=sans-serif size=2>Thomas
Block<BR>Hitachi Global Storage Technologies<BR>San Jose Research Center
K68A/C3-430<BR>650 Harry Rd, San Jose CA 95120<BR>phone: 1 408 323
7394 fax: 1 408 323 7010<BR></FONT><BR><BR><BR></DIV>
<DIV>
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<TBODY>
<TR vAlign=top>
<TD>
<TD><FONT face=sans-serif size=1><B>Peter Blaha
<pblaha@zeus.theochem.tuwien.ac.at></B></FONT> <BR><FONT
face=sans-serif size=1>Sent by:
wien-admin@zeus.theochem.tuwien.ac.at</FONT>
<P><FONT face=sans-serif size=1>09/14/2003 11:25 PM</FONT> <BR><FONT
face=sans-serif size=1>Please respond to wien</FONT> </P>
<TD><FONT face=Arial size=1> </FONT><BR><FONT
face=sans-serif size=1> To:
wien@zeus.theochem.tuwien.ac.at</FONT> <BR><FONT
face=sans-serif size=1> cc:
</FONT> <BR><FONT face=sans-serif size=1>
From:
wien-admin@zeus.theochem.tuwien.ac.at</FONT> <BR><FONT
face=sans-serif size=1> Subject:
Re: [Wien] ELAST module</FONT> <BR></TR></TBODY></TABLE></DIV>
<DIV><BR><BR><BR><FONT size=2><TT>> I'm trying to work with the ELAST
module:<BR>> The init_elast and elast_setup scripts are running without
errors, but<BR>> when I want to run the eos.job, tetra.job, the following
errors appears:<BR>><BR>><BR>> eos_-10.0<BR>><BR>> DSTART
ENDS<BR>><BR>> 0.840u 0.000s 0:00.82 102.4% 0+0k 0+0io
204pf+0w<BR>><BR>> 0: DEALLOCATE: memory at 85a86f0 not
allocated<BR>><BR>> ERROR status in eos_-10.0<BR><BR>I would guess that
already during initialization something went wrong...<BR><BR>Check your current
struct file,...<BR><BR><BR>
P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter
BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone:
+43-1-58801-15671 FAX:
+43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR><BR>_______________________________________________<BR>Wien
mailing
list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></TT></FONT><BR></DIV>
<DIV><FONT face="Courier New" size=2></FONT> </DIV>
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