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tuhaidan

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[ÇóÖú] berry phase£¡DIPOL?

berry phase¼ÆËã   ÈçºÎÈ·¶¨DIPOLÉèÖõÄÕýÈ·Óë·ñ£¬¸ù¾ÝOUTCARµÄ½á¹¹ÈçºÎ°ë¶Ï£¿Ææ¹ÖµÄÎÊÌ⣬POSCAR¾­¹ýberry phase¼ÆË㣬OUTCAR
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iamikaruk

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¡ï
franch: ½ð±Ò+1, лл»ØÌû½»Á÷¡£¡£¡£ 2012-05-14 09:23:33
OUTCAR²»Ò»ÑùÊÇʲôÒâ˼£¿ÄãÊÇ˵²»Í¬µÄDIPOLÉèÖÃô£¿
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
2Â¥2012-05-13 22:56:42
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tuhaidan

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by iamikaruk at 2012-05-13 22:56:42:
OUTCAR²»Ò»ÑùÊÇʲôÒâ˼£¿ÄãÊÇ˵²»Í¬µÄDIPOLÉèÖÃô£¿

¾ÍÊÇ»ùʸ²»Ò»Ñù£¬ÀýÈçPOSCARÊÇteragonalµÄ¾§¸ñ³£Êý£¬ÓеÄOUTCARÊÇteragonaµÄ£¬ÓеÄÈ´ÊÇorthorhombic
3Â¥2012-05-14 09:31:00
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

iamikaruk

ľ³æ (ÖøÃûдÊÖ)

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[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
4Â¥2012-05-14 12:55:02
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tuhaidan

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by iamikaruk at 2012-05-14 12:55:02:
Õâ²»¿ÆÑ§¡­¡­

ÕâʲôÒâ˼°¡£¿
5Â¥2012-05-14 14:18:07
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iamikaruk

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
5Â¥: Originally posted by tuhaidan at 2012-05-14 14:18:07:
ÕâʲôÒâ˼°¡£¿

ÄãµÄOUTCARÔõô»á¸Ä±ä¾§ÏµÄØ£¿
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
6Â¥2012-05-14 14:43:35
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

tuhaidan

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by iamikaruk at 2012-05-14 14:43:35:
ÄãµÄOUTCARÔõô»á¸Ä±ä¾§ÏµÄØ£¿

²»ÖªµÀ°¡  ²î±ðºÜС¾ÍÊǵÄ
7Â¥2012-05-14 15:26:19
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tuhaidan

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by iamikaruk at 2012-05-14 14:43:35:
ÄãµÄOUTCARÔõô»á¸Ä±ä¾§ÏµÄØ£¿

ÄãºÃ  ¿ÉÒÔÂé·³Ä㿴һϠÎÒµÄÕâ¸öÓÐûÓÐÎÊÌâ°¡   ÎÒ¼ÆËãµÄ½á¹û¶¼ÊÇûÓоøÔµÐÔµÄÄØ
berryphase£º
#! /bin/sh
tar czvf chg.tgz CHG*
mv WAVECAR wavecar

for i in  2  3
do
cat >INCAR < system=BCO
ENCUT=500
#ISTART=0
#ICHARG=2
ISMEAR=0
SIGMA=0.002
PREC=Accurate
LREAL=Auto
ALGO=Very Fast
IALGO=48
ISPIN=2
MAGMOM=24*0  4  -4  -4   4  4  -4  -4  4  8*0
ISYM=2
LDAU=.True
LDAUL=-1     2    -1
LDAUU=0     6.0    0
LDAUJ=0     0.9    0

LBERRY=.TRUE
IGPAR=$i
NPPSTR=8
DIPOL=0.125 0.125 0.125
!
cp wavecar WAVECAR
tar -xzvf chg.tgz
echo "IGPAR=$i" ; mpirun -np 4 /home/thd/softwares/vasp.5.2/vasp_parallel
cp OUTCAR OUTCAR$i
done
kpints£º
Monkhorst Pack
0
Monkhorst Pack
6  6  6
0  0  0
POSCAR£º
SYSTEM=BCO                              
   1.01200000000000     
     7.4272314225668428    0.0000000000000000    0.0000000000000000
     0.0000000000000000    7.4272314225668428    0.0000000000000000
     0.0000000000000000    0.0000000000000000    9.5264420582626546
   O    Co   Bi
  24   8   8
Direct
  0.2500000000000000  0.2500000000000000  0.0
  0.2500000000000000  0.0000000000000000  0.25
  0.0000000000000000  0.2500000000000000  0.25
  0.7500000000000000  0.2500000000000000  0.0
  0.7500000000000000  0.0000000000000000  0.25
  0.5000000000000000  0.2500000000000000  0.25
  0.2500000000000000  0.7500000000000000  0.0
  0.2500000000000000  0.5000000000000000  0.25
  0.0000000000000000  0.7500000000000000  0.25
  0.7500000000000000  0.7500000000000000  0.0
  0.7500000000000000  0.5000000000000000  0.25
  0.5000000000000000  0.7500000000000000  0.25
  0.2500000000000000  0.2500000000000000  0.5
  0.2500000000000000  0.0000000000000000  0.75
  0.0000000000000000  0.2500000000000000  0.75
  0.7500000000000000  0.2500000000000000  0.5
  0.7500000000000000  0.0000000000000000  0.75
  0.5000000000000000  0.2500000000000000  0.75
  0.2500000000000000  0.7500000000000000  0.5
  0.2500000000000000  0.5000000000000000  0.75
  0.0000000000000000  0.7500000000000000  0.75
  0.7500000000000000  0.7500000000000000  0.5
  0.7500000000000000  0.5000000000000000  0.75
  0.5000000000000000  0.7500000000000000  0.75
  0.2500000000000000  0.2500000000000000  0.25
  0.7500000000000000  0.2500000000000000  0.25
  0.2500000000000000  0.7500000000000000  0.25
  0.7500000000000000  0.7500000000000000  0.25
  0.2500000000000000  0.2500000000000000  0.75
  0.7500000000000000  0.2500000000000000  0.75
  0.2500000000000000  0.7500000000000000  0.75
  0.7500000000000000  0.7500000000000000  0.75
  0.0000000000000000  0.0000000000000000  0.0
  0.5000000000000000  0.0000000000000000  0.0
  0.0000000000000000  0.5000000000000000  0.0
  0.5000000000000000  0.5000000000000000  0.0
  0.0000000000000000  0.0000000000000000  0.5
  0.5000000000000000  0.0000000000000000  0.5
  0.0000000000000000  0.5000000000000000  0.5
  0.5000000000000000  0.5000000000000000  0.5
POTCAR£ºPBE
8Â¥2012-05-15 09:24:57
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

iamikaruk

ľ³æ (ÖøÃûдÊÖ)

P4mm¶Ô³ÆÐÔµÄBiCoO3ÐèÒªÄÇô¶àÔ­×Ó£¿
ÁíÍâÄãµÄOUTCARÊä³öÊÇʲô£¿
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
9Â¥2012-05-15 10:53:06
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

iamikaruk

ľ³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï
fzx2008: ½ð±Ò+3, лл·ÖÏí 2012-05-15 11:50:59
ÕâÊÇÎÒ¼ÆËã·´Ìú´ÅBiFeO3µÄÊäÈëÎļþ£¬Ó¦¸Ã¸úÄãµÄBiCoO3µÄ²î±ð²»´ó
SYSTEM=AFM-BiFeO3
ISTART=1
INIWAV=1
PREC=ACCURATE
ENCUT=600
IALGO=38
LREAL=.FALSE.
ALGO=NORMAL
NELM=100
NELMIN=2
NELMDL=0
EDIFF=10E-9
ISMEAR=-5
SIGMA=0.1
ISYM=2
NBANDS=70

# Antiferromagnetic
ISPIN=2
ICHARG=11
LORBIT=11
MAGMOM=0.0 0.0 3.8 -3.8 0.0 0.0 0.0 0.0 0.0 0.0

# LDA+U
LDAU=.TRUE.
LDAUTYPE=2
LDAUL=-1 2 -1
LDAUU=0.0 4.0 0.0
LDAUJ=0.0 0.0 0.0
LMAXMIX=4
[img]http://osu.ppy.sh/stat2/iamikaruk-0.png[/img]
10Â¥2012-05-15 10:54:58
ÒÑÔÄ   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ tuhaidan µÄÖ÷Ìâ¸üÐÂ
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