Dear Gavin Abo
- I have installed Intel Compiler 2108 update 1. Then Wien2k 17.1 was complied
successfully (serial and parallel).
- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.
- SOC was initiated from the command line using initiso_lapw. The case.inso is
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5 Emin, Emax
0 0 1 h,k,l (direction of magnetization)
0 number of atoms with RLO
0 0 number of atoms without SO, atomnumbers
- the case.in1 is:
WFFIL EF=.61137685760000000019 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 11 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.0000 CONT 1
1 -3.77 0.0001 STOP 1
2 0.30 0.0010 CONT 1
0 0.30 0.0000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 5.0 19 emin / de (emax=Ef+de) / nband
- The lapwso crashes
> 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:
- changing the number of bands does not succeed.
- On another run I get this: Here i used mBJ+soc. Previously this case was
successful with intel 2017.
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:
- What does increase nloat in module .....
best wishes
Sent from Outlook<http://aka.ms/weboutlook>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
