[Wien] scf error
=?euc-kr?B?vue5zsij?=
yangmino at samsung.com
Tue Jan 24 11:55:35 CET 2006
Dear Wien users.
I installed wien2k_05 in the linux cluster below.
A supercom combined with about 25 number of "P4 3.2 Giga , RAM:2 Giga , EM64T(64bit) Red Hat Enterprise Linux WS release 3 (Taroon Update 2)"
Linux node5 2.4.21-15.EL #1 SMP Thu Apr 22 00:09:47 EDT 2004 x86_64 x86_64 x86_64 GNU/Linux
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.
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
More information about the Wien
mailing list