[Wien] scf error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Jan 25 16:46:34 CET 2006
> I used ifort8.1 and MKL7.1 with gcc compiler and during installation no error was found. The example of TiC introduced in manual was calculated correctely.
We highly recommend upgrade to ifort 9, since ifort8 is known to be very
buggy.
Provided you have set your "limits" to unlimited (there are many discussions
about that in the mailinglist), the TiC222 error in lapw0 (segmentation
fault) could be due to your compiler.
The problem in HfO2 is in the file HfO60902.clmval
It seems, it has not been written correctly. Inspect the file in an editor.
any ***** or other unexpected characters ?
Hard to say where it comes from. Could be a NFS problem ? ???
Regards
>
> But if the structure become complex, scf does not finish properely. The command "init_lapw" of the structure files did not show any error massage. I also adjust mix factor in case.inm file to 0.01. But finally there was any progress.
>
> Here I attached two structure files. One is for HfO2. And the other is supercell of TiC. One atomic position of C was substituted as an Oxygen. I checked these struct file using nn, sgroup, and symmetry command. No error was there.
>
> Here I copied the error massage and the struct file. Becaus , I cannot attached any file through the mail server, I copied them below.
>
> The error massage
> 1. for HfO2
> The structure file
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> forrtl: severe (64): input conversion error, unit 17, file /home/a1mhyang/wiendata/HfO60902/HfO60902.clmval
> Image PC Routine Line Source
> mixer 000000000047C70E Unknown Unknown Unknown
> mixer 000000000047BFEE Unknown Unknown Unknown
> mixer 0000000000453E9C Unknown Unknown Unknown
> mixer 0000000000424D49 Unknown Unknown Unknown
> mixer 00000000004252F6 Unknown Unknown Unknown
> mixer 000000000043C34D Unknown Unknown Unknown
> mixer 000000000040B97C Unknown Unknown Unknown
> mixer 0000000000403876 Unknown Unknown Unknown
> libc.so.6 0000002A95AF71C1 Unknown Unknown Unknown
> mixer 00000000004037AA Unknown Unknown Unknown
>
> HfO2.dayfile
>
> Calculating HfO60902 in /home/a1mhyang/wiendata/HfO60902
> on node12 with PID 20242
>
> start (Mon Jan 23 10:50:00 KST 2006) with lapw0 (20/20 to go)
>
> cycle 1 (Mon Jan 23 10:50:00 KST 2006) (20/20 to go)
>
> > lapw0 (10:50:00) 7.670u 0.090s 0:07.96 97.4% 0+0k 0+0io 440pf+0w
> > lapw1 (10:50:08) 32.860u 0.430s 0:33.42 99.6% 0+0k 0+0io 643pf+0w
> > lapw2 (10:50:41) 17.020u 0.470s 0:17.81 98.2% 0+0k 0+0io 532pf+0w
> > lcore (10:50:59) 0.070u 0.030s 0:00.15 66.6% 0+0k 0+0io 345pf+0w
> > mixer (10:51:00) ispin set to 1
> 0.130u 0.010s 0:00.16 87.5% 0+0k 0+0io 385pf+0w
>
> > stop error
>
>
> HfO2.struct
> HfO206902
> P LATTICE,NONEQUIV.ATOMS: 314_P21/c
> MODE OF CALC=RELA unit=ang
> 9.669732 9.780092 9.999490 90.000000 99.216000 90.000000
> ATOM -1: X=0.27550000 Y=0.03970000 Z=0.20800000
> MULT= 4 ISPLIT= 8
> -1: X=0.72450000 Y=0.96030000 Z=0.79200000
> -1: X=0.72450000 Y=0.53970000 Z=0.29200000
> -1: X=0.27550000 Y=0.46030000 Z=0.70800000
> Hf NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 72.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.07390000 Y=0.33180000 Z=0.34660000
> MULT= 4 ISPLIT= 8
> -2: X=0.92610000 Y=0.66820000 Z=0.65340000
> -2: X=0.92610000 Y=0.83180000 Z=0.15340000
> -2: X=0.07390000 Y=0.16820000 Z=0.84660000
> O NPT= 781 R0=0.00010000 RMT= 1.7800 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.44890000 Y=0.75820000 Z=0.48000000
> MULT= 4 ISPLIT= 8
> -3: X=0.55110000 Y=0.24180000 Z=0.52000000
> -3: X=0.55110000 Y=0.25820000 Z=0.02000000
> -3: X=0.44890000 Y=0.74180000 Z=0.98000000
> O NPT= 781 R0=0.00010000 RMT= 1.7800 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 4 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 1
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 2
> -1 0 0 0.0000000
> 0 1 0 0.5000000
> 0 0-1 0.5000000
> 3
> 1 0 0 0.0000000
> 0-1 0 0.5000000
> 0 0 1 0.5000000
> 4
>
>
>
>
> 2. for supercell of TiC
> lapw0 error
>
> 222TiC.dayfile
> Calculating 222TiC in /home/a1mhyang/wiendata/222TiC
> on node2 with PID 18086
>
> start (Tue Jan 24 11:11:02 KST 2006) with lapw0 (20/20 to go)
>
> cycle 1 (Tue Jan 24 11:11:02 KST 2006) (20/20 to go)
>
> > lapw0 (11:11:02) Segmentation fault
> 85.340u 0.100s 3:09.08 45.1% 0+0k 0+0io 406pf+0w
>
> > stop error
>
>
>
> 222TiC.struct
> TiC
> CYZ LATTICE,NONEQUIV.ATOMS: 938_Amm2
> MODE OF CALC=RELA unit=ang
> 30.911162 43.714984 43.714984 90.000000 90.000000 90.000000
> ATOM -1: X=0.75000000 Y=0.00000000 Z=0.75000000
> MULT= 2 ISPLIT= 8
> -1: X=0.25000000 Y=0.00000000 Z=0.75000000
> Ti1 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 22.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -2: X=0.50000000 Y=0.62500000 Z=0.37500000
> MULT= 2 ISPLIT= 8
> -2: X=0.50000000 Y=0.37500000 Z=0.37500000
> Ti2 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 22.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -3: X=0.00000000 Y=0.62500000 Z=0.37500000
> MULT= 2 ISPLIT= 8
> -3: X=0.00000000 Y=0.37500000 Z=0.37500000
> Ti3 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 22.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -4: X=0.75000000 Y=0.00000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -4: X=0.25000000 Y=0.00000000 Z=0.00000000
> Ti4 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 22.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> C 1 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> C 2 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.75000000 Y=0.37500000 Z=0.37500000
> MULT= 4 ISPLIT= 8
> -7: X=0.25000000 Y=0.62500000 Z=0.37500000
> -7: X=0.25000000 Y=0.37500000 Z=0.37500000
> -7: X=0.75000000 Y=0.62500000 Z=0.37500000
> C 3 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.00000000 Y=0.00000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> C 4 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.50000000 Y=0.00000000 Z=0.75000000
> MULT= 1 ISPLIT= 8
> O 1 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 4 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 3
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 4
>
>
> My best.
>
> mino yang
>
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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