band structure with HSE

Problems running VASP: crashes, internal errors, "wrong" results.


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PCS
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Posts: 4
Joined: Mon Jun 28, 2010 8:05 am

band structure with HSE

#1 Post by PCS » Mon Jun 28, 2010 8:28 am

I use VASP5.2 and want to study the bands of this system:
noname:~ peterschmidt$ ssh hda100@juropa.fz-juelich.de
Last login: Sun Jun 27 21:13:26 2010 from p5ddcf5a4.dip.t-dialin.net
*******************************************************************************
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*******************************************************************************
* Juropa/HPC-FF Mon, Apr 26, 2010 *
* job chains with dependencies still fail under certain circumstances. *
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*******************************************************************************
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*******************************************************************************
>> LUSTRE
$HOME = $LUSTREHOME = /lustre/jhome4/hda10/hda100
$WORK = $LUSTREWORK = /lustre/jwork1
hda100@juropa03:~
hda100: cd VASP/Ni-Cu-O/Ni31CuO32/
hda100@juropa03:~/VASP/Ni-Cu-O/Ni31CuO32
hda100: me POSCAR
Processing '/lustre/jhome4/hda10/hda100/.jmacsrc'...done




























IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
Nickel oxide Ni30O32Cu2 dotiert mit Cu L Row 19 Col 1 10:34 Ctrl-X H for help
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471

0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000

Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797

Nickel oxide Ni30O32Cu2 dotiert mit Cu L Row 19 Col 1 10:34 Ctrl-X H for help
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.2499924004287104 0.7500075995712896 0.5000000000000000

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.2499924004287104 0.7500075995712896 0.5000000000000000
0.7500888174859800 -0.0000236130249797 0.7500888174859800
IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.2499924004287104 0.7500075995712896 0.5000000000000000
0.7500888174859800 -0.0000236130249797 0.7500888174859800
0.5000000000000000 0.2499924004287104 0.7500075995712896
IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.2499924004287104 0.7500075995712896 0.5000000000000000
0.7500888174859800 -0.0000236130249797 0.7500888174859800
0.5000000000000000 0.2499924004287104 0.7500075995712896
0.2499924004287104 0.5000000000000000 0.7500075995712896
IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.2499924004287104 0.7500075995712896 0.5000000000000000
0.7500888174859800 -0.0000236130249797 0.7500888174859800
0.5000000000000000 0.2499924004287104 0.7500075995712896
0.2499924004287104 0.5000000000000000 0.7500075995712896

I used these KPOINTS
Automatically generated mesh
11
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.50000000000000 0.00000000000000 0.00000000000000 1
0.00000000000000 0.50000000000000 0.00000000000000 1
0.50000000000000 0.50000000000000 0.00000000000000 1
0.00000000000000 0.00000000000000 0.50000000000000 1
0.50000000000000 0.00000000000000 0.50000000000000 1
0.00000000000000 0.50000000000000 0.50000000000000 1
0.50000000000000 0.50000000000000 0.50000000000000 1
0.1 0 0 0
0 0.1 0 0
0 0 0.1 0

using LDA+U, this INCAR
# DOS input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = Nickel oxide dotiert mit Cu LDA+U

PREC = ACCURATE
ENCUT = 500.000
IBRION = 2
NSW = 0
ISIF =0
IALGO = 48
NELM = 150
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.01
VOSKOWN = 1
NBLOCK = 1
ISPIN = 2
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 2 -1
LDAUU = 8 8 0
LDAUJ = 1 1 0
MAGMOM = 16*1 16*-1 32*0
LMAXMIX = 4
INIWAV = 1
ISTART = 0
ICHARG = 2
LORBIT = 11
NPAR = 32
NBANDS = 464
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
NEDOS = 2000
ISMEAR = 0
SIGMA = 0.1
LREAL = .TRUE.
RWIGS = 1.275 1.245 1.368

Every went fine then I tried HSE with this INCAR (the same KPoints)

noname:~ peterschmidt$ ssh hda100@juropa.fz-juelich.de
Last login: Sun Jun 27 21:13:26 2010 from p5ddcf5a4.dip.t-dialin.net
*******************************************************************************
* Welcome to JuRoPA / HPC-FF *
* *
* Information about the system, latest changes, user documentation and FAQs: *
* http://www.fz-juelich.de/jsc/juropa *
*******************************************************************************
* The next planned maintenance slot for Juropa/HPC-FF will be on *
* Thu, Jul 1st, 08:00 - 18:00 *
*******************************************************************************
* Juropa/HPC-FF Mon, Apr 26, 2010 *
* job chains with dependencies still fail under certain circumstances. *
* The software provider is working on the next fix which will be installed *
* as soon as it is available. *
* We apologize for the hereby caused inconveniences. *
*******************************************************************************
* JUROPA Wed, May 19, 2010 *
* *
*Large-scale astrophysics project "Millennium-XXL" launched *
* *
*One of the principal missions of the J?lich Supercomputing Centre (JSC) is *
*the support of applications which can only be processed by national *
*supercomputer facilities. To this end, a large-scale project of excellence, *
*peer-reviewed and approved by NIC executives, will be set up on JUROPA *
*commencing at the end of May, finishing two to three months later. The *
*project being proposed by renowned astrophysicists needs resources (about *
*12,000 compute cores, 2.7 GByte memory per core) currently available in *
*Germany on the JUROPA cluster at JSC. It is expected that the insights *
*gained during this extraordinary production run will also benefit other *
*users when normal operation resumes afterwards. *
* *
*To minimize the impact for all users, jobs of this project will start each *
*Thursday after maintenance and run continuously until the end of Saturday *
*or Sunday at the latest. The jobs will run one at a time using about 12,000 *
*cores, so that about one third of JUROPA will remain available to all other *
*users during these times. JSC is pleased to support this challenging *
*project and is confident that the innovative capabilities of the JUROPA *
*cluster will play a decisive part in its anticipated scientific success. *
* *
*******************************************************************************
* Juropa/HPC-FF Thu, Jun 14, 2010 *
* *
* Since Juropa/HPCFF is running in a stable state since several months, *
* the maximal wallclocklimit for jobs will be increased: *
* *
* max.wallclocktime 24h for users with available cpu quota *
* *
* At the same time the general scheduling policy for applications of users *
* who ran out of cpu quota will be enforced. The usage of Juropa/HPCFF is up *
* 90% or even more, so the maximal wallclocklimit will be reduced to *
* *
* max. wallclocktime 6h for users with consumed cpu quota *
* (starting May 31st) *
* *
* in order to avoid long blocking of resources but simultanously give jobs *
* with no cpu quota a chance to run and to 'fill up gaps'. *
* To check the current state of your cpu quota please issue: *
* q_cpuquota *
* or see *
* http://www.fz-juelich.de/jsc/juropa/usage/accounting/ *
* for detailed information. *
*******************************************************************************
* HPC-FF Mon, Jun 14, 2010 *
* HPCFF-Users, whose projects have finalized, are disabled from batch but can *
* still login to HPC-FF and handle their data. *
*******************************************************************************
* Juropa/HPC-FF Mon, Jun 24, 2010 *
* Due to problems during maintenance start user jobs have aborted. Please *
* check your jobs and resubmit if necessary. *
* We are apologize for the hereby caused inconveniences. *
*******************************************************************************
>> LUSTRE
$HOME = $LUSTREHOME = /lustre/jhome4/hda10/hda100
$WORK = $LUSTREWORK = /lustre/jwork1
hda100@juropa03:~
hda100: cd VASP/Ni-Cu-O/Ni31CuO32/
hda100@juropa03:~/VASP/Ni-Cu-O/Ni31CuO32
hda100: me POSCAR
Processing '/lustre/jhome4/hda10/hda100/.jmacsrc'...done




























IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
Nickel oxide Ni30O32Cu2 dotiert mit Cu L Row 19 Col 1 10:34 Ctrl-X H for help
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471

0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000

Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797

Nickel oxide Ni30O32Cu2 dotiert mit Cu L Row 19 Col 1 10:34 Ctrl-X H for help
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dotiert mit Cu L
1.00000000000000
8.4484021173092501 -0.0012546704436506 -0.0012546704436506
-0.0012546704436506 8.4484021173092501 -0.0012546704436506
-0.0012546704436506 -0.0012546704436506 8.4484021173092501
Cu Ni O
1 31 32
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.7500025921364162 0.2499974078635839 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.2499974078635839 0.7500025921364162 0.0000000000000000
0.7500025921364162 0.0000000000000000 0.2499974078635839
0.4999853450027471 0.2499933722270090 0.2499933722270090
0.2499933722270090 0.4999853450027471 0.2499933722270090
0.0000000000000000 0.7500025921364162 0.2499974078635839
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.2499933722270090 0.2499933722270090 0.4999853450027471
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.7500066277729910 0.7500066277729910 0.5000146549972529
0.2499974078635839 0.0000000000000000 0.7500025921364162
0.0000000000000000 0.2499974078635839 0.7500025921364162
0.7500066277729910 0.5000146549972529 0.7500066277729910
0.5000146549972529 0.7500066277729910 0.7500066277729910
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.2499111825140200 0.2499111825140200 0.0000236130249798
0.0000000000000000 0.5000000000000000 0.0000000000000000
0.7500888174859800 0.7500888174859800 -0.0000236130249797
0.2499111825140200 0.0000236130249798 0.2499111825140200
0.0000236130249798 0.2499111825140200 0.2499111825140200
0.7500075995712896 0.5000000000000000 0.2499924004287104
0.5000000000000000 0.7500075995712896 0.2499924004287104
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.7500075995712896 0.2499924004287104 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000

IW [POSCAR] Row 19 Col 1 10:34 Ctrl-X H for help
Nickel oxide Ni30O32Cu2 dot
Last edited by PCS on Mon Jun 28, 2010 8:28 am, edited 1 time in total.
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alex
Hero Member
Hero Member
Posts: 586
Joined: Tue Nov 16, 2004 2:21 pm
License Nr.: 5-67
Location: Germany

band structure with HSE

#2 Post by alex » Mon Jun 28, 2010 12:25 pm

It's hard to collect the relevant information.
Please try again with a condensed question.
Last edited by alex on Mon Jun 28, 2010 12:25 pm, edited 1 time in total.
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