當(dāng)前只顯示滿(mǎn)足指定條件的回帖，點(diǎn)擊這里查看本話(huà)題的所有回帖

星愿9997

應(yīng)助: 0 (幼兒園)
金幣: 436.2
紅花: 1
帖子: 109
在線: 42.6小時(shí)
蟲(chóng)號(hào): 1423352
注冊(cè): 2011-09-30
性別: MM
專(zhuān)業(yè): 化工系統(tǒng)工程

[求助] 求助用siesta計(jì)算COHP

因?yàn)槲乙恢庇胿asp計(jì)算的，只是想用siesta補(bǔ)算COHP性質(zhì)，所以對(duì)siesta這個(gè)軟件不太了解，誠(chéng)懇希望大家能夠幫忙！
我現(xiàn)在設(shè)置基本按照例子中的基本設(shè)置設(shè)的，COHP是用siesta算完再用mprop這個(gè)程序算的�？勺龀龅腃OHP圖和用vasp做的DOS圖差太多，根本對(duì)不上。。想問(wèn)問(wèn)是什么原因。我的輸入文件是否有問(wèn)題。
我的輸入文件fdf是：
SystemName    I4/mcm K3ZnH5 GGA # Descriptive name of the system
SystemLabel          K3ZnH5

# Species and atoms

NumberOfSpecies       3
NumberOfAtoms       36
%block ChemicalSpeciesLabel
1 1  H
2 19  K
3 30  Zn
%endblock ChemicalSpeciesLabel

COOP.Write T
#WFS.EnergyMax 10.0 eV
####Diag.ParallelOverK T

# Basis

PAO.EnergyShift       0.137 eV
PAO.BasisSize       DZP
#PAO.BasisType       split
#PAO.SplitNorm       0.150000

LatticeConstant    1.0 Ang

%block LatticeVectors
7.612020 0.000000 0.000000
0.000000 7.612020 0.000000
0.000000 0.000000  11.213250
%endblock LatticeVectors

MeshCutoff       100.000000 Ry

xc.functional       GGA          # Exchange-correlation functional
xc.authors          PBE          # Exchange-correlation version

SpinPolarized       False       # Logical parameters are: yes or no

MeshCutoff          150. Ry       # Mesh cutoff. real space mesh

# SCF options
MaxSCFIterations    40          # Maximum number of SCF iter
DM.MixingWeight    0.1          # New DM amount for next SCF cycle
DM.Tolerance       1.d-3       # Tolerance in maximum difference
                                 # between input and output DM
DM.UseSaveDM       true       # to use continuation files
DM.NumberBroyden       3          # Broyden mixing

SolutionMethod       diagon       # OrderN or Diagon
#ElectronicTemperature  25meV    # Temp. for Fermi smearing

# MD options

MD.TypeOfRun          cg          # Type of dynamics:
MD.NumCGsteps          0          # Number of CG steps for

AtomicCoordinatesFormat    Fractional
%block AtomicCoordinatesAndAtomicSpecies
  0.1242926376500364  0.6242926376500364  0.1617964752489627  1
  0.8757073623499636  0.3757073623499636  0.1617964752489627  1
  0.3757073623499636  0.1242926376500364  0.1617964752489627  1
  0.8757073623499636  0.6242926376500364  0.6617964752489627  1
  0.6242926376500364  0.8757073623499636  0.1617964752489627  1
  0.8757073623499636  0.6242926376500364  0.3382035247510373  1
  0.1242926376500364  0.3757073623499636  0.3382035247510373  1
  0.6242926376500364  0.1242926376500364  0.3382035247510373  1
  0.3757073623499636  0.8757073623499636  0.3382035247510373  1
  0.8757073623499636  0.3757073623499636  0.8382035247510373  1
  0.1242926376500364  0.6242926376500364  0.8382035247510373  1
  0.6242926376500364  0.8757073623499636  0.8382035247510373  1
  0.3757073623499636  0.1242926376500364  0.8382035247510373  1
  0.1242926376500364  0.3757073623499636  0.6617964752489627  1
  0.3757073623499636  0.8757073623499636  0.6617964752489627  1
  0.6242926376500364  0.1242926376500364  0.6617964752489627  1
  0.0000000000000000  0.0000000000000000  0.0000000000000000  1
  0.5000000000000000  0.5000000000000000  0.5000000000000000  1
  0.0000000000000000  0.0000000000000000  0.5000000000000000  1
  0.5000000000000000  0.5000000000000000  0.0000000000000000  1
  0.6809470143038610  0.1809470143038610  0.0000000000000000  2
  0.3190529856961390  0.8190529856961390  0.0000000000000000  2
  0.8190529856961390  0.6809470143038610  0.0000000000000000  2
  0.1809470143038610  0.3190529856961390  0.0000000000000000  2
  0.6809470143038610  0.8190529856961390  0.5000000000000000  2
  0.3190529856961390  0.1809470143038610  0.5000000000000000  2
  0.1809470143038610  0.6809470143038610  0.5000000000000000  2
  0.8190529856961390  0.3190529856961390  0.5000000000000000  2
  0.0000000000000000  0.0000000000000000  0.2500000000000000  2
  0.5000000000000000  0.5000000000000000  0.7500000000000000  2
  0.0000000000000000  0.0000000000000000  0.7500000000000000  2
  0.5000000000000000  0.5000000000000000  0.2500000000000000  2
  0.0000000000000000  0.5000000000000000  0.2500000000000000  3
  0.5000000000000000  0.0000000000000000  0.2500000000000000  3
  0.0000000000000000  0.5000000000000000  0.7500000000000000  3
  0.5000000000000000  0.0000000000000000  0.7500000000000000  3
%endblock AtomicCoordinatesAndAtomicSpecies
下面是用siesta做的COHP和vasp做的DOS圖。

COHP

DOS

回復(fù)此樓

1樓 2012-09-11 14:59:59

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

hakuna

木蟲(chóng) (知名作家)

1ST強(qiáng)帖: 3
應(yīng)助: 82 (初中生)
金幣: 8735.9
散金: 158
紅花: 126
帖子: 5599
在線: 1367.2小時(shí)
蟲(chóng)號(hào): 167622
注冊(cè): 2006-01-15
專(zhuān)業(yè): 考古理論

引用回帖:

6樓: Originally posted by 星愿9997 at 2012-09-12 10:43:44
主要是我文章都是用vasp做的，是審稿人讓我補(bǔ)算cohp。我還是想用我原來(lái)的數(shù)據(jù)呢...

難道審稿人不知道VASP不能算COHP嗎？

贊一下

回復(fù)此樓

7樓2012-09-12 10:54:45

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 17 個(gè)回答

xyzzz986

木蟲(chóng) (著名寫(xiě)手)

應(yīng)助: 60 (初中生)
金幣: 3009.8
散金: 63
紅花: 1
帖子: 2237
在線: 335.1小時(shí)
蟲(chóng)號(hào): 487082
注冊(cè): 2007-12-28
性別: GG
專(zhuān)業(yè): 統(tǒng)計(jì)學(xué)其他學(xué)科

【答案】應(yīng)助回帖

★
感謝參與，應(yīng)助指數(shù) +1
sunyang1988: 金幣+1, 謝謝提示 2012-09-13 10:25:01

能量0點(diǎn)是否對(duì)齊了?

贊一下

回復(fù)此樓

2樓2012-09-11 15:34:46

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

星愿9997

銀蟲(chóng) (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 436.2
紅花: 1
帖子: 109
在線: 42.6小時(shí)
蟲(chóng)號(hào): 1423352
注冊(cè): 2011-09-30
性別: MM
專(zhuān)業(yè): 化工系統(tǒng)工程

引用回帖:

2樓: Originally posted by xyzzz986 at 2012-09-11 15:34:46
能量0點(diǎn)是否對(duì)齊了?

額，可能沒(méi)有。。怎么設(shè)置對(duì)齊呢？

贊一下

回復(fù)此樓

3樓2012-09-11 15:45:34

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

星愿9997

銀蟲(chóng) (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 436.2
紅花: 1
帖子: 109
在線: 42.6小時(shí)
蟲(chóng)號(hào): 1423352
注冊(cè): 2011-09-30
性別: MM
專(zhuān)業(yè): 化工系統(tǒng)工程

引用回帖:

2樓: Originally posted by xyzzz986 at 2012-09-11 15:34:46
能量0點(diǎn)是否對(duì)齊了?

還想問(wèn)一下，我的輸入文件其他設(shè)置可以嗎？

贊一下

回復(fù)此樓

4樓2012-09-11 15:51:12

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

最具人氣熱帖推薦 [查看全部]	作者	回/看	最后發(fā)表

[考研] 化工調(diào)劑303分，過(guò)四級(jí) +9	棲梧待風(fēng) 2026-04-02	9/450	2026-04-02 16:43 by SZW_UJN
[考研] 求調(diào)劑求調(diào)劑 +6	121. 2026-04-02	6/300	2026-04-02 15:26 by haironglove
[考研] 材料求調(diào)劑一志愿哈工大324 +10	閆旭東 2026-03-28	12/600	2026-04-02 14:37 by olim
[考研] 0856材料與化工調(diào)劑，339 +13	10213207 2026-03-31	13/650	2026-04-02 11:35 by michael2011
[考研] 求調(diào)劑，一志愿南京師范大學(xué)計(jì)算機(jī)專(zhuān)碩，初試373，六級(jí)通過(guò)， +3	計(jì)算機(jī)追夢(mèng)人 2026-04-01	3/150	2026-04-02 07:57 by fxue1114
[考研] 一志愿北交大材料工程，總分358 +4	cs0106 2026-04-01	4/200	2026-04-02 07:42 by 尚水閣主
[考研] 0856，269分求調(diào)劑 +8	有學(xué)上就行求求?/a> 2026-03-30	11/550	2026-04-01 22:33 by 2026材料調(diào)劑
[考研] 332求調(diào)劑 +8	Lyy930824@ 2026-03-29	8/400	2026-04-01 18:40 by 千鈞澄玉宇啊
[考研] 材料專(zhuān)碩322分 +9	哈哈哈吼吼吼哈 2026-04-01	9/450	2026-04-01 14:30 by 無(wú)際的草原
[考研] 化學(xué)0703 調(diào)劑 306分一志愿211 +12	26要上岸 2026-03-28	12/600	2026-04-01 11:10 by chemdavid
[考研] 環(huán)境工程 085701，267求調(diào)劑 +15	minht 2026-03-29	16/800	2026-04-01 10:13 by li_sujuan99
[考研] 288資源與環(huán)境專(zhuān)碩求調(diào)劑，不限專(zhuān)業(yè)，有學(xué)上就行 +25	lllllos 2026-03-30	26/1300	2026-04-01 09:52 by 一只好果子?
[考研] 070300化學(xué)354求調(diào)劑 +15	101次希望 2026-03-28	15/750	2026-03-31 17:58 by jp9609
[考研] 哈爾濱工業(yè)大學(xué)材料與化工專(zhuān)碩378求調(diào)劑 +3	塔比烏斯 2026-03-30	3/150	2026-03-30 22:55 by 無(wú)際的草原
[考研] 297 地理學(xué)070500 復(fù)試求調(diào)劑 +3	小圓圈圈ooo 2026-03-30	3/150	2026-03-30 21:05 by 余震yz
[考研] 285求調(diào)劑 +6	AZMK 2026-03-29	9/450	2026-03-30 21:02 by dophin1985
[考研] 0703化學(xué)321分求調(diào)劑 +10	三dd. 2026-03-30	11/550	2026-03-30 19:24 by markhwc
[考研] 抱歉 +3	田洪有 2026-03-30	3/150	2026-03-30 19:11 by 迷糊CCPs
[考研] 藥學(xué)105500求調(diào)劑 +3	Ssun。。 2026-03-28	3/150	2026-03-28 11:24 by lxf170613
[考研] 341求調(diào)劑 +7	青檸檬1 2026-03-26	7/350	2026-03-27 00:19 by wxiongid