±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 1022  |  »Ø¸´: 1

heyjourney

гæ (³õÈëÎÄ̳)

[ÇóÖú] Siesta Éù×Ó¼ÆËãÇóÖú

×î½üÔÚ×öSIESTAµÄÉù×Ó¼ÆËã¡£ÒòΪºÜ¶à¸ÅÄîûÓÐÉæ¼°µ½£¬ËùÒÔʹÓÃÆðÀ´»¹ÊÇÓÐЩģºýµÄ¡£
ÓÐÒÔÏÂÎÊÌâÏëÎÊ£º
1.ÔÚSIESTAÀïÃæÓ°ÏìÉù×Ó¼ÆËãµÄ²ÎÊýÉèÖÃÓÐÄÄЩ£¿ÊÇsupercellÖ®ÀàµÄ£¿
2.ÒѾ­µÃµ½ÁËFCÎļþÈçºÎÇóµÃËüµÄɫɢÇúÏߣ¿
ÏÂÃæÁгöÎÒµÄFDFÎļþ£¬Ï£Íû¸÷λ´óϺ²»Áߴͽ̡£Ð»Ð»¡£


SystemName          CBN
SystemLabel         CBN
NumberOfAtoms       4
NumberOfSpecies     2

#NumberOfEigenStates     10
%block ChemicalSpeciesLabel
1  5  B      # Species index, atomic number, species label
2  7  N
%endblock ChemicalSpeciesLabel

LatticeConstant  3.615 Ang  #Cu-graphene case  

%block LatticeVectors
0.0 0.5 0.5        
0.5 0.0 0.5
0.5 0.5 0.0
%endblock LatticeVectors

AtomicCoordinatesFormat   ScaledCartesian

# Basis options
# Choose PAO.BasisSizes: SZ, DZ, SZP, DZP

%block PAO.BasisSizes
B  SZ
N SZ
%endblock PAO.BasisSizes

PAO.EnergyShift  250 meV
MeshCutoff       200.0 Ry
XC.functional    LDA
XC.authors       CA

%block ProjectedDensityOfStates
-20.00 10.00 0.05 501 eV
%endblock ProjectedDensityOfStates

%block ExternalElectricField
0.00 0.00 0.0 V/Ang
%endblock ExternalElectricField

%block LocalDensityOfStates
-20.00 10.00 eV
%endblock LocalDensityOfStates

%block WaveFuncKPoints
0.000 0.000 0.000  from 14 to 15  ## 326 HOMO #327 LUMO
%endblock WaveFuncKPoints

# %block GeometryConstraints
# position from -1 to -56
# %endblock GeometryConstraints

BandLinesScale     pi/a
%block BandLines  
1    0.00   0.00  0.00  /GAMMA
100  1.00   0.00  0.00  K
29  1.00   0.00  0.286  M
104  0.00   0.00  0.00  /GAMMA
%endblock BandLines


# MD options
MD.TypeOfRun        FC      

AtomicDispl        0.04 Bohr

%block AtomicCoordinatesAndAtomicSpecies
0.00000000   0.00000000   0.00000000 1
0.00000000   1.27809551   0.90375000 2
1.27809551   1.27809551   1.80750000 1
1.27809551   2.55619101   2.71125000 2
%endblock AtomicCoordinatesAndAtomicSpecies

# following part is used for DenChar calculation
#Denchar.TypeOfRun       3D
#Denchar.PlotCharge             T
#Denchar.PlotWaveFunctions      T
#Denchar.CoorUnits      Ang             # Format for coordinate of the points
#Denchar.DensityUnits   Ele/Ang**3      # Units of Charge Density
                                       # Ele/bohr**3
                                       # Ele/Ang**3
                                       # Ele/UnitCell

#Denchar.MinX     -0.75000000  Ang     # Minimum coord of the window in X-dir
#Denchar.MaxX      9.33711400  Ang     # Maximum coord of the window in X-dir
#Denchar.MinY      0.50000000  Ang     # Minimum coord of the window in Y-dir
#Denchar.MaxY     12.97657350  Ang     # Maximum coord of the window in Y-dir
#Denchar.MinZ    -0.75000000   Ang     # Minimum coord of the window in Z-dir
#Denchar.MaxZ    27.39000000   Ang     # Maximum coord of the window in Z-dir
#Denchar.NumberPointsX    41            # Number of points in X-axis
#Denchar.NumberPointsY    50            # Number of points in Y-axis
#Denchar.NumberPointsZ    113            # Number of points in Z-axis
#Denchar.PlaneGeneration   ThreePoints  # Option to generate the plane
                                       # NormalVector
                                       # TwoLines
                                       # ThreePoints
                                       # ThreeAtomicIndices
#%block Denchar.Coor3Points
#0.000 0.000 0.000
#1.000 0.000 0.000
#0.000 1.000 0.000
#%endblock Denchar.Coor3Points
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

siesta

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

heyjourney

гæ (³õÈëÎÄ̳)

ûÓÐÈ˰ïÎÒ°¡¡£¡£¡£
2Â¥2011-08-25 21:10:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ heyjourney µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 266Çóµ÷¼Á +23 ÑôÑôÍÛÈû 2026-04-01 23/1150 2026-04-07 09:49 by piklet
[¿¼ÑÐ] ÇóÖú +3 ¿¨¿¨¶«88 2026-04-06 4/200 2026-04-06 15:28 by going home
[¿¼ÑÐ] ²ÄÁϹ¤³Ì310ר˶µ÷¼Á +14 ÀÌÀÌÎÒ¡­. 2026-04-04 15/750 2026-04-06 14:18 by lqwchd
[¿¼ÑÐ] ÇóÖú071001µ÷¼Á£¡£¡£¡ +4 »ÆÊØËÉ 2026-04-05 5/250 2026-04-06 10:55 by 1028907439
[¿¼ÑÐ] 281Çóµ÷¼Á +8 Ò¬×ÓÄ¢¹½ 2026-04-06 8/400 2026-04-06 10:38 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ר˶0854³õÊÔ¿¼²Ä¿Æ»ù£¬Çóµ÷¼Á +6 3220548044 2026-04-06 9/450 2026-04-06 10:26 by barlinike
[¿¼ÑÐ] 0857´óÀà»·¾³¹¤³ÌBÇøÇóµ÷¼Á +3 ¹¨ÓíÃú 2026-04-05 3/150 2026-04-06 10:22 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸ ½­ÄÏ´óѧ 085602 »¯¹¤×¨Ë¶ 338·ÖÇóµ÷¼Á +15 ·³ÕСç÷ 2026-04-05 15/750 2026-04-06 09:27 by cql1109
[¿¼ÑÐ] 308Çóµ÷¼Á +4 maverick^_^ 2026-04-03 4/200 2026-04-05 19:08 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸9²ÄÁÏѧ˶297ÒѹýÁù¼¶Çóµ÷¼ÁÍÆ¼ö +11 adaie 2026-04-04 12/600 2026-04-05 19:04 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸Çà¿Æ085500£¬³õÊÔ295·Ö£¬¹«¹²¿Î213·Ö +3 Óöµ½µÄÈËÔ¸Íû¶¼Ä 2026-04-05 3/150 2026-04-05 18:45 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 270Çóµ÷¼Á +9 С½Üpp 2026-03-31 11/550 2026-04-05 11:02 by ·çÓêÎÞÇç
[¿¼ÑÐ] µ÷¼Á +9 19945159693 2026-04-03 10/500 2026-04-04 20:16 by dongzh2009
[¿¼ÑÐ] 309·Ö085801Çóµ÷¼Á +11 MY_angel 2026-03-31 11/550 2026-04-04 19:11 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 309Çóµ÷¼Á +4 ¿ìÀÖµÄС°×¸ë 2026-04-04 5/250 2026-04-04 15:55 by cql1109
[¿¼ÑÐ] ¿¼Ñе÷¼Á +4 zybz³å³å³å 2026-04-03 6/300 2026-04-04 13:08 by zybz³å³å³å
[¿¼ÑÐ] 281Çóµ÷¼Á +10 aaawhy 2026-04-03 10/500 2026-04-03 21:42 by lbsjt
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ£¬085600£¬344 +7 κ×Óper 2026-04-02 8/400 2026-04-02 21:12 by °ÙÁéͯ888
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358 +8 cs0106 2026-04-01 9/450 2026-04-02 10:36 by ²»³Ôô~µÄ؈
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +12 Ò»ÑùYWY 2026-04-01 12/600 2026-04-02 09:15 by olim
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û