Dear all,<br><br>I&#39;m a new user of Wien2k, recently I&#39;m interested in calculating R-3m space group mineral Bismuth. I downloaded the CIF files and went through both the initialization and SCF cycles. After SCF cycles I proceeded to internal parameter optimization after the example TiO2 in the userguide. However I get errors below (after a cycle):
<br><br><pre>&gt;   stop<br>&gt;&gt;  (mini) arrived at end -&gt; exit<br>Fallback to compatibility mode with &quot;old&quot; save_lapw<br>broyden files deleted, clm*, dmat*, vorb*, scf and struct files saved under bismuth_1
<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 /home/s010/jacob/bismuth/old_super.clmsum<br>Image              PC        Routine            Line        Source             
<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>clmaddsub          0804FCD7  Unknown               Unknown  Unknown<br>clmaddsub          0805B5EF  Unknown               Unknown  Unknown<br>clmaddsub          0804B570  Unknown               Unknown  Unknown<br>clmaddsub          08049C81  Unknown               Unknown  Unknown
<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 
clmaddsub.def   failed<br>clmextrapol_lapw has generated a new bismuth.clmsum<br>forrtl: severe (24): end-of-file during read, unit 8, file /home/s010/jacob/bismuth/bismuth.clmsum<br>Image              PC        Routine            Line        Source             
<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>lapw0              080A389F  Unknown               Unknown  Unknown<br>lapw0              080B2837  Unknown               Unknown  Unknown<br>lapw0              08063F62  Unknown               Unknown  Unknown<br>lapw0              08049F21  Unknown               Unknown  Unknown
<br>libc.so.6          400C7EA8  Unknown               Unknown  Unknown<br>lapw0              08049E61  Unknown               Unknown  Unknown<br><br>&gt;   stop error<br>&gt;&gt;&gt; (min) status after run_lapw -I -i 40 -fc 
1.0  \: 9 -&gt; exit</pre>I didn&#39;t know what&#39;s wrong since no matter I change PORT to NEW1 or NEWT to do the minimization, I got exactly the same error and the calculations collapsed. Could you please help me with that? If more info needed, please let me know, Thanks!
<br><br>BTW, I&#39;m using Wien2k_07<br><br>Yours,<br>Jaccob<br>