Hi, Laurence,<br><br>I checked the last updated date of that clmaddsub program , it is 17-Aug-2007, so I'm sure the version of Wien2k is wien2k_07.3. Anyway, I still updated that program, but as a result, those errors remained. Maybe the info I provided is not that clear, let me make a quick summary of what I have done:
<br><br>1. I wanted to calculate Bismuth R-3m, CIF file downloaded from ICSD. <br>2. I went through init_lapw during which the struct file has been modified by "sgroup" to be Rhomb settings. And RMT=2.8, RKmax=7.0
, 3000 K points, no spin-polarization.<br>3. I went through SCF calculations and the generated bandstructure seemed to be correct.<br>4. I proceeded to internal parameters optimization with default PORT settings, but after a cycle (a cycle of mini), it stopped with error pointing to clmaddsub and also some severe end of file during reading errors.
<br>5. I tried NEW1, NEWT, they didn't work, the errors generated were exactly the same<br>6. I cannot find way out.<br><br>the struct file from CIF file before "sgroup"<br><br>blebleble
<br>H LATTICE,NONEQUIV.ATOMS 1 166 R-3m <br>MODE OF CALC=RELA unit=bohr<br> 8.569908 8.569908 22.325225 90.000000 90.000000120.000000<br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.76600000<br> MULT= 6 ISPLIT=15
<br> -1: X=0.00000000 Y=0.00000000 Z=0.23400000<br> -1: X=0.66666667 Y=0.33333333 Z=0.09933333<br> -1: X=0.66666667 Y=0.33333333 Z=0.56733333<br> -1: X=0.33333333 Y=0.66666667 Z=0.43266667<br> -1: X=
0.33333333 Y=0.66666667 Z=0.90066667<br>Bi 0+ NPT= 781 R0=.000005000 RMT= 2.80000 Z: 83.00000<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br> 0 NUMBER OF SYMMETRY OPERATIONS<br><br>the file generated by sgroup<br><br>blebleble <br>R 1 166 R-3m
<br> RELA<br> 8.569908 8.569908 22.325225 90.000000 90.000000120.000000<br>ATOM -1: X=0.23518693 Y=0.23518692 Z=0.23518693<br> MULT= 2 ISPLIT= 4<br> -1: X=0.76481308 Y=0.76481307 Z=0.76481307
<br>Bi1 NPT= 781 R0=0.00000500 RMT= 2.8000 Z: 83.00000<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000
1.0000000<br> 12 NUMBER OF SYMMETRY OPERATIONS<br><br>That's all, appreciate your help!<br><br>Yours,<br>Jaccob<br><br><div><span class="gmail_quote">On 10/29/07, <b class="gmail_sendername">Laurence Marks</b> <
<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">I know that the original
7.3 clmaddsub on the web page did not work<br>correctly for spin-polarized cases and believe that Peter has<br>corrected this. Update just this program, you don't have to recompile<br>everything, and try again.<br><br>
On 10/29/07, Jaccob Smith <<a href="mailto:jaccobmj@gmail.com">jaccobmj@gmail.com</a>> wrote:<br>> Dear Laurence,<br>><br>> Thanks for the prompt reply! But I just tried with TiO2 case, and no such<br>> error ever showed up, does that mean clmaddsub is still good?
<br>><br>> Then I came back to bismuth with default PORT... as you can see... still<br>> those errors. BTW, the SCF cycles converged with energy difference less<br>> than 0.00001 or so, with charge difference less than
0.0001 or so. and the<br>> forces are:<br>> :FGL001: 1.ATOM 10.607000000 10.607000000<br>> 10.607000000 total forces<br>> I think it is converged except for the force.<br>><br>> Will the Bismuth belongs to R group be a possible cause of this problem?
<br>> Because I noticed the struct file has been changed from hex to rhomb during<br>> initialization.<br>><br>> I appreciate your help!<br>><br>> Yours,<br>> Jaccob<br>><br>><br>> On 10/29/07, Laurence Marks <
<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br>> > This has nothing to do with PORT, NEW1 or NEWT, it has everything to<br>> > do with (as it says) the command clmaddsub failing. Make sure that you
<br>> > have the current web version of clmaddsub and try again with the<br>> > default PORT. If it still dies at the end of the first cycle (which I<br>> > presume converged to something reasonable) not sure what it is.
<br>> ><br>> > On 10/29/07, Jaccob Smith <<a href="mailto:jaccobmj@gmail.com">jaccobmj@gmail.com</a>> wrote:<br>> > > Dear all,<br>> > ><br>> > > I'm a new user of Wien2k, recently I'm interested in calculating R-3m
<br>> space<br>> > > group mineral Bismuth. I downloaded the CIF files and went through both<br>> the<br>> > > initialization and SCF cycles. After SCF cycles I proceeded to internal<br>> > > parameter optimization after the example TiO2 in the userguide. However
<br>> I<br>> > > get errors below (after a cycle):<br>> > ><br>> > > > stop<br>> > > >> (mini) arrived at end -> exit<br>> > > Fallback to compatibility mode with "old" save_lapw
<br>> > > broyden files deleted, clm*, dmat*, vorb*, scf and struct files saved<br>> under<br>> > > bismuth_1<br>> > ><br>> > > DSTART ENDS<br>> > > 0.852u 0.012s 0:01.23 69.9%
0+0k 0+0io 0pf+0w<br>> > > forrtl: severe (24): end-of-file during read, unit 13, file<br>> > > /home/s010/jacob/bismuth/old_super.clmsum<br>> > > Image PC Routine Line Source<br>> > >
<br>> > > clmaddsub 0809ABFB Unknown Unknown Unknown<br>> > > clmaddsub 0809A21B Unknown Unknown Unknown<br>> > > clmaddsub 0806EB1A Unknown Unknown Unknown<br>> > > clmaddsub 0805003C Unknown Unknown Unknown
<br>> > ><br>> > > clmaddsub 0804FCD7 Unknown Unknown Unknown<br>> > > clmaddsub 0805B5EF Unknown Unknown Unknown<br>> > > clmaddsub 0804B570 Unknown Unknown Unknown<br>> > > clmaddsub 08049C81 Unknown Unknown Unknown
<br>> > ><br>> > > libc.so.6 400C7EA8 Unknown Unknown Unknown<br>> > > clmaddsub 08049BC1 Unknown Unknown Unknown<br>> > > 0.048u 0.020s 0:00.06 100.0% 0+0k 0+0io 0pf+0w<br>> > > error: command /home/s010/jacob/wien2k/clmaddsub
<br>> > > clmaddsub.def failed<br>> > > clmextrapol_lapw has generated a new bismuth.clmsum<br>> > > forrtl: severe (24): end-of-file during read, unit 8, file<br>> > > /home/s010/jacob/bismuth/bismuth.clmsum
<br>> > > Image PC Routine Line Source<br>> > ><br>> > > lapw0 081026B7 Unknown Unknown Unknown<br>> > > lapw0 08101CD7 Unknown Unknown Unknown<br>> > > lapw0 080C803E Unknown Unknown Unknown
<br>> > > lapw0 080A3C04 Unknown Unknown Unknown<br>> > ><br>> > > lapw0 080A389F Unknown Unknown Unknown<br>> > > lapw0 080B2837 Unknown Unknown Unknown<br>> > > lapw0 08063F62 Unknown Unknown Unknown
<br>> > > lapw0 08049F21 Unknown Unknown Unknown<br>> > ><br>> > > libc.so.6 400C7EA8 Unknown Unknown Unknown<br>> > > lapw0 08049E61 Unknown Unknown Unknown<br>> > ><br>> > > > stop error
<br>> > > >>> (min) status after run_lapw -I -i 40 -fc<br>> > > 1.0 \: 9 -> exit<br>> > > I didn't know what's wrong since no matter I change PORT to NEW1 or NEWT<br>> to<br>
> > > do the minimization, I got exactly the same error and the calculations<br>> > > collapsed. Could you please help me with that? If more info needed,<br>> please<br>> > > let me know, Thanks!
<br>> > ><br>> > > BTW, I'm using Wien2k_07<br>> > ><br>> > > Yours,<br>> > > Jaccob<br>> > ><br>> > > _______________________________________________<br>
> > > Wien mailing list<br>> > > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> > > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
</a><br>> > ><br>> > ><br>> ><br>> ><br>> > --<br>> > Laurence Marks<br>> > Department of Materials Science and Engineering<br>> > MSE Rm 2036 Cook Hall<br>> > 2220 N Campus Drive
<br>> > Northwestern University<br>> > Evanston, IL 60208, USA<br>> > Tel: (847) 491-3996 Fax: (847) 491-7820<br>> > email: L-marks at northwestern dot edu<br>> > Web: <a href="http://www.numis.northwestern.edu">
www.numis.northwestern.edu</a><br>> > Commission on Electron Diffraction of IUCR<br>> > <a href="http://www.numis.northwestern.edu/IUCR_CED">www.numis.northwestern.edu/IUCR_CED</a><br>> > _______________________________________________
<br>> > Wien mailing list<br>> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
</a><br>> ><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br>><br><br><br>--<br>Laurence Marks<br>Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern University
<br>Evanston, IL 60208, USA<br>Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu<br>Web: <a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>Commission on Electron Diffraction of IUCR
<br><a href="http://www.numis.northwestern.edu/IUCR_CED">www.numis.northwestern.edu/IUCR_CED</a><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">
Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote></div><br>