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<p style="margin-top:0;margin-bottom:0">Dear Gavin Abo<br>
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<p style="margin-top:0;margin-bottom:0">- I have installed Intel Compiler 2108 update 1. Then Wien2k 17.1 was complied successfully (serial and parallel).</p>
<p style="margin-top:0;margin-bottom:0">- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.</p>
<p style="margin-top:0;margin-bottom:0">- SOC was initiated from the command line using initiso_lapw. The case.inso is</p>
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<div>WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
0 0 1 h,k,l (direction of magnetization)<br>
0 number of atoms with RLO<br>
0 0 number of atoms without SO, atomnumbers</div>
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<p style="margin-top:0;margin-bottom:0">- the case.in1 is:</p>
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<div>WFFIL EF=.61137685760000000019 (WFFIL, WFPRI, ENFIL, SUPWF) <br>
7.00 11 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN<br>
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) <br>
1 0.30 0.0000 CONT 1 <br>
1 -3.77 0.0001 STOP 1 <br>
2 0.30 0.0010 CONT 1 <br>
0 0.30 0.0000 CONT 1 <br>
K-VECTORS FROM UNIT:4 -9.0 5.0 19 emin / de (emax=Ef+de) / nband</div>
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<div>- The lapwso crashes <br>
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<pre>> stop error
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
increase nloat in module (atpar --- lo part) 53 52
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
[2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeso_$loop
TOO MANY BANDS:</pre>
- changing the number of bands does not succeed.</div>
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<div>- On another run I get this: Here i used mBJ+soc. Previously this case was successful with intel 2017.</div>
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<pre>lapwso 00000000004043AA Unknown Unknown Unknown
libc-2.24.so 00001460B54A0431 __libc_start_main Unknown Unknown
lapwso 00000000004044AE Unknown Unknown Unknown
lapwso 000000000042043E MAIN__ 591 lapwso.F
lapwso 0000000000414D18 hmsec_ 231 hmsec.F
lapwso 000000000040DDE7 abclm_ 187 abclm.F
lapwso 0000000000421B94 lomain_ 55 lomain.F
libpthread-2.24.s 00001460B611D5D0 Unknown Unknown Unknown
lapwso 000000000044490D Unknown Unknown Unknown
Image PC Routine Line Source
forrtl: severe (174): SIGSEGV, segmentation fault occurred
TOO MANY KJS:<br><br>- What does increase nloat in module .....<br><br>best wishes<br></pre>
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