²é¿´: 921  |  »Ø¸´: 3

skydark

ľ³æ (ÕýʽдÊÖ)

[ÇóÖú] siesta ÓÐêPxcrysden×÷ˆDÒ»†–

???????D??xcrysden??siesta????????????????
???u?????????? ????siesta??fdf?n???e?^????SaveTotalCharge   .true.
???????selfconsistent???  ???.TOCH ?? .RHO?n??
????rho2xsf???D?n?????.TOCH ?? .RHO?D??.xsf?n??
???????xcrysden?_??xsf?n??

???????n?????_??   xcrysden?@?????????????? ??N???]??  ?????????N?????????????  ??N?|?????]??

???????linux??terminal??vim??????.xsf?n???????_
?l?F?e?^??§Ø?????:
Specify  SystemLabel (or 'siesta' if none):   Error opening file H^@^@^@U??6?^E?a??6?^E@U??6?^E@U?XV as old formatted

???????? ????????e???e???  ??????N????????????§êD?????????


?????????fdf input?n??:

SystemName  Fe
SystemLabel Fe
         
NumberOfSpecies 1
%block ChemicalSpeciesLabel
  1  26   Fe
%endblock ChemicalSpeciesLabel

UserBasis True
      
# K-points

%block kgrid_Monkhorst_Pack
20   0     0     0.0
0    20    0     0.0
0    0     20    0.0
%endblock kgrid_Monkhorst_Pack
   
   
%block ProjectedDensityOfStates
-10.00 10.00 0.200 1000 eV
%endblock ProjectedDensityOfStates

%block BandLines
1  0.000 0.000  0.000 \Gamma
30 0.500 -0.500 0.500 H
30 0.000 0.000  0.500 N
30 0.250 0.250  0.250 P
30 0.000 0.000  0.000 \Gamma
30 0.000 0.000  0.500 N
%endblock BandLines


# UNIT CELL AND ATOMIC POSITIONS

# UNIT CELL
LatticeConstant       2.87 Ang
%block LatticeVectors
-0.50000000    0.5000000000   0.500000000
0.50000000    -0.5000000000   0.500000000
0.50000000     0.5000000000   -0.500000000
%endblock LatticeVectors

# Atomic coordinates
NumberOfAtoms 1
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0                    0              0             1
%endblock AtomicCoordinatesAndAtomicSpecies


# General variables

ElectronicTemperature  50 K
MeshCutoff             40. Ry  # 350. Ry
xc.functional            LDA         # Exchange-correlation functional
#xc.authors               PBE
SpinPolarized .true.
SolutionMethod diagon

# MD variables

MD.TypeOfRun        CG
MD.VariableCell    .false.
MD.NumCGsteps       1000
MD.MaxCGDispl       0.05 Ang
MD.MaxForceTol      0.02 eV/Ang
DM.NumberPulay      3
DM.MixingWeight     0.05
DM.Tolerance        1.d-5
MaxSCFIterations    1000


# Output variables

WriteMullikenPop                1
WriteKBands                      .true.
WriteBands                      .true.
SaveRho                         .true.
SaveDeltaRho                    .true.
SaveHS                          .true.
SaveElectrostaticPotential      True
SaveTotalPotential              True
WriteCoorXmol                   .true.
WriteMDXmol                     .true.
WriteMDhistory                  .false.
WriteEigenvalues                .true.
COOP.Write                      .true.
SaveTotalCharge                 .true.
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

lu_wei07

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-03-07 09:52:46
Õâ¸ö¸úÄãµÄÊäÈëÎļþûʲô¹ØÏµ£¬Èç¹ûÄãµÄsiestaÕý³£µÄÔËÐнáÊø£¬ÄÇÊäÈë¾ÍÊÇûÓÐÎÊÌâµÄ£¬Äã¿ÉÒÔ¿´Ò»ÏÂÄãµÄ*.TOCH »òÕß*.RHOµÄ´óС£¬Èç¹ûÀïÃæÓÐÊý×Ö£¬ËµÃ÷ÊÇûÓÐÎÊÌâµÄ£¬¶øÇÒÕâÁ½¸öÎļþÓ¦¸Ã²»ÊǺÜС
ËùÒÔ×îÓпÉÄÜÊÇÄãÓÃrho2xsf ת¸ñʽµÄʱºò³öµÄÎÊÌ⣬ÄãûÓÐתºÃ°ÕÁË
ÕâÖ»ÊÇÒ»³¡ÓÎÏ·
2Â¥2013-03-06 22:56:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lu_wei07

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-03-07 09:52:54
×îÖØÒªµÄÒ»µãÍüÁË˵ÁË
siesta±ØÐëÊÇifort±àÒëµÄ
Òª²»È»rho2xsf ²»ÄÜÓã¬ÄãµÄÎÊÌâ°Ë³ÉÊÇÕâ¸öÎÊÌâ
ÕâÖ»ÊÇÒ»³¡ÓÎÏ·
3Â¥2013-03-06 23:01:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

guo·þdiyi

гæ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by lu_wei07 at 2013-03-06 23:01:17
×îÖØÒªµÄÒ»µãÍüÁË˵ÁË
siesta±ØÐëÊÇifort±àÒëµÄ
Òª²»È»rho2xsf ²»ÄÜÓã¬ÄãµÄÎÊÌâ°Ë³ÉÊÇÕâ¸öÎÊÌâ

²»ÓðÉ

·¢×ÔСľ³æAndroid¿Í»§¶Ë
4Â¥2017-03-09 16:06:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ skydark µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +5 @taotao 2026-03-21 5/250 2026-03-21 20:55 by lbsjt
[¿¼ÑÐ] 311Çóµ÷¼Á +3 Ó¸ҵÄСÎâ 2026-03-20 3/150 2026-03-21 17:40 by ColorlessPI
[¿¼ÑÐ] 317Çóµ÷¼Á +9 Éê×ÓÉêÉê 2026-03-19 15/750 2026-03-21 17:31 by ѧԱ8dgXkO
[¿¼ÑÐ] 299Çóµ÷¼Á +5 shxchem 2026-03-20 7/350 2026-03-21 17:09 by ColorlessPI
[¿¼ÑÐ] 22 350 ±¾¿Æ985Çóµ÷¼Á£¬ÇóÀϵÇÊÕÁô +3 ÀîéóÄÐ003 2026-03-20 3/150 2026-03-21 13:28 by ²«»÷518
[¿¼ÑÐ] Çóµ÷¼Á +3 °×QF 2026-03-21 3/150 2026-03-21 13:12 by zhukairuo
[¿¼ÑÐ] 310Çóµ÷¼Á +3 baibai1314 2026-03-16 3/150 2026-03-21 03:56 by JourneyLucky
[¿¼ÑÐ] 265Çóµ÷¼Á +3 Jack?k?y 2026-03-17 3/150 2026-03-21 03:17 by JourneyLucky
[¿¼ÑÐ] 296Çóµ÷¼Á +6 www_q 2026-03-18 10/500 2026-03-20 23:56 by JourneyLucky
[¿¼ÑÐ] 274Çóµ÷¼Á +10 S.H1 2026-03-18 10/500 2026-03-20 23:51 by JourneyLucky
[¿¼ÑÐ] ²ÄÁÏר˶ӢһÊý¶þ306 +7 z1z2z3879 2026-03-18 7/350 2026-03-20 23:48 by JourneyLucky
[¿¼ÑÐ] 0817 »¯Ñ§¹¤³Ì 299·ÖÇóµ÷¼Á ÓпÆÑо­Àú ÓжþÇøÎÄÕ +22 rare12345 2026-03-18 22/1100 2026-03-20 20:39 by zhukairuo
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 15/750 2026-03-20 19:40 by ¶¡¶¡*
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤×¨Ë¶µ÷¼Á +7 heming3743 2026-03-16 7/350 2026-03-20 19:31 by zhukairuo
[¿¼ÑÐ] ÉúÎïѧµ÷¼ÁÕÐÈË£¡£¡£¡ +3 ɽº£Ììá° 2026-03-17 4/200 2026-03-19 21:34 by ÔõôÊÍ»³
[¿¼ÑÐ] 288Çóµ÷¼Á£¬Ò»Ö¾Ô¸»ªÄÏÀí¹¤´óѧ071005 +5 ioodiiij 2026-03-17 5/250 2026-03-19 18:22 by zcl123
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +10 llllkkkhh 2026-03-18 12/600 2026-03-19 14:33 by llllkkkhh
[¿¼ÑÐ] 293Çóµ÷¼Á +11 zjlµÄºÅ 2026-03-16 16/800 2026-03-18 08:10 by zhukairuo
[¿¼ÑÐ] 085601Çóµ÷¼Á +4 Du.11 2026-03-16 4/200 2026-03-17 17:08 by ruiyingmiao
[¿¼ÑÐ] 318Çóµ÷¼Á +3 Yanyali 2026-03-15 3/150 2026-03-16 16:41 by houyaoxu
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û