[求助] （求大神）SIESTA %block Zmatrix 疑問

我用SIESTA 計(jì)算表面的吸附性質(zhì)，由于需要固定鍵長，所以原子坐標(biāo)區(qū)塊選擇了內(nèi)坐標(biāo)形式：%block Zmatrix。在計(jì)算中卻發(fā)現(xiàn)計(jì)算常常在并未到達(dá)受力收斂標(biāo)準(zhǔn)0.01 eV/Ang，的情況下就正常結(jié)束了。即便還在算，也總是達(dá)不到這個(gè)標(biāo)準(zhǔn)。想這是怎么回事呢？于是我放開對鍵長的限制，可還是達(dá)不到受力標(biāo)準(zhǔn)，可見并不像是約束導(dǎo)致的。然后我換了一個(gè)苯分子在某金屬表面吸附的簡單模型，發(fā)現(xiàn)依舊是受力不收斂。于是我想請教各位大牛：請問是不是使用了%block Zmatrix之后，在自洽場計(jì)算部分或結(jié)構(gòu)優(yōu)化部分還需要做什么特殊的設(shè)置��？
附（.fdf文件）：
SystemName       M
SystemLabel       1

NumberOfAtoms    84
NumberOfSpecies    8

%block ChemicalSpeciesLabel
1 13 Al
2 14 Si
3 8    O
5 12 Mg
4 1    H
6 11 Na
7 8    O_surf
8 1    H_surf
%endblock ChemicalSpeciesLabel

PAO.BasisSize    DZP
PAO.EnergyShift    320 meV
PAO.SplitNorm    0.23

LatticeConstant    1 Ang
%block LatticeVectors
10.360  0.000 0.000
  0.000  8.98 0.000
  0.000  0.000 40.00
%endblock LatticeVectors

%block kgrid_Monkhorst_Pack
  1 0 0 0.0
  0 1 0 0.0
  0 0 1 0.0
%endblock kgrid_Monkhorst_Pack

XC.functional       GGA          # Exchange-correlation functional
XC.authors          PBE          # Exchange-correlation version
SpinPolarized       F
MeshCutoff          220.0 Ry

MaxSCFIterations 300

DM.NumberPulay    3
DM.Tolerance       1.d-4

SolutionMethod    diagon
DM.MixingWeight    0.25       # New DM amount for next SCF cycle
#ElectronicTemperature  25 meV

# MD options

MD.TypeOfRun       CG
MD.NumCGsteps       1000
ZM.UnitsLength       Ang          #the units of length used during Z-matrix input
ZM.UnitsAngle       deg          #the units of angles used during Z-matrix input
ZM.MaxDisplLength       0.1  Ang       # controls the maximum change in a Zmatrix length during an optimisation step
ZM.ForceTolLength       0.01 eV/Ang          #controls the convergence with respect to forces on Z-matrix lengths
ZM.ForceTolAngle       0.00356549 Ry/rad
ZM.MaxDisplAngle    0.003 rad
MD.VariableCell       F

AtomicCoordinatesFormat  ScaledCartesian
%block Zmatrix
molecule
6 0  0  0 3.642743450 4.585977690 7.416304920    0  0  0
7 1  0  0 2.397       38.321    -122.002       0  1  1
8 1  2  0 3.135       13.167       58.378          1  1  1
8 1  2  3 2.651       21.66       115.885       1  1  1

cartesian
1 4.574144840 3.055682480 3.301943830 0 0 0
1 9.748525910 3.071737580 3.296439130 0 0 0
5 4.575629600 5.991863520 3.323686150 0 0 0
....................
4 0.295759990 0.046124920 4.404757640 0 0 0
4 5.508497320 0.051660940 4.391599880 0 0 0
%endblock Zmatrix
# Output options
WriteCoorXmol    T
WriteCoorCerius    True
WriteCoorStep    True
#-------------------------------------------------------------------------------
#Restart
DM.UseSaveDM F
MD.UseSaveXV F
MD.UseSaveCG F

回復(fù)此樓

» 猜你喜歡

材料考研調(diào)劑已經(jīng)有3人回復(fù)
材料調(diào)劑已經(jīng)有12人回復(fù)
英一數(shù)一408，總分284，二戰(zhàn)真誠求調(diào)劑已經(jīng)有14人回復(fù)
085410 一志愿211 22408分?jǐn)?shù)359求調(diào)劑已經(jīng)有4人回復(fù)
271求調(diào)劑已經(jīng)有19人回復(fù)
385分生物學(xué)（071000）求調(diào)劑已經(jīng)有3人回復(fù)
一志愿安徽大學(xué)計(jì)算機(jī)科學(xué)與技術(shù)學(xué)碩，331分求調(diào)劑已經(jīng)有3人回復(fù)
318求調(diào)劑，計(jì)算材料方向已經(jīng)有8人回復(fù)
291求調(diào)劑已經(jīng)有25人回復(fù)
一志愿北京科技大學(xué)085601材料工程英一數(shù)二初試總分335求調(diào)劑已經(jīng)有6人回復(fù)

» 本主題相關(guān)商家推薦: (我也要在這里推廣)

» 本主題相關(guān)價(jià)值貼推薦，對您同樣有幫助:

siesta基組優(yōu)化問題已經(jīng)有7人回復(fù)
請教如何加快siesta的收斂速度已經(jīng)有9人回復(fù)
siesta中*.xyz和*.XV文件已經(jīng)有5人回復(fù)
siesta運(yùn)行出現(xiàn)問題，Error in Cholesky factorisation in cdiag，原子間距過小，求助已經(jīng)有5人回復(fù)
siesta結(jié)構(gòu)優(yōu)化收斂標(biāo)準(zhǔn) 已經(jīng)有5人回復(fù)
請大家?guī)兔纯磗iesta輸入文件有哪些錯(cuò)誤已經(jīng)有8人回復(fù)
求助用siesta計(jì)算COHP 已經(jīng)有16人回復(fù)
SIESTA計(jì)算能級不準(zhǔn)怎么解決已經(jīng)有10人回復(fù)
siesta計(jì)算出現(xiàn)forrtl: error (69): process interrupted (SIGINT) 已經(jīng)有10人回復(fù)
請教，為什么會(huì)出現(xiàn)這樣的情況？謝謝大家已經(jīng)有6人回復(fù)
transiesta 計(jì)算錯(cuò)誤已經(jīng)有15人回復(fù)
請問siesta計(jì)算BornCharge時(shí)為什么輸出的張量不滿足對稱性要求呢？謝謝已經(jīng)有15人回復(fù)
關(guān)于SIESTA中如何計(jì)算功函數(shù)的一種做法探討已經(jīng)有8人回復(fù)
【分享】SIESTA中Bader analysis 已經(jīng)有43人回復(fù)
【求助】如何在siesta中設(shè)置ghost state原子的計(jì)算已經(jīng)有16人回復(fù)
【求助】H2 Binding Energy@SIESTA 已經(jīng)有13人回復(fù)
【解決】討論，siesta中作HOMO 與LUMO圖的方法已經(jīng)有12人回復(fù)
【求助】siesta 計(jì)算DOS應(yīng)該注意什么問題已經(jīng)有3人回復(fù)
【求助】siesta輸入文件中贗勢文件的作用？已經(jīng)有8人回復(fù)
【求助】請教siesta3.0-beta如何計(jì)算PDOS、overlap population及coop 已經(jīng)有12人回復(fù)
【求助】siesta中關(guān)于幾何結(jié)構(gòu)優(yōu)化的問題【完結(jié)】已經(jīng)有17人回復(fù)

1樓 2014-11-30 18:13:41

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

lanlanwa9002

鐵蟲 (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 2083.9
紅花: 16
帖子: 253
在線: 80小時(shí)
蟲號: 1754784
注冊: 2012-04-14
專業(yè): 理論和計(jì)算化學(xué)

下面是很讓我無語的每一步的最大原子受力：
Max 0.488463 constrained
Max 0.288270 constrained
Max 0.289708 constrained
Max 0.279172 constrained
Max 0.266928 constrained
Max 0.252177 constrained
Max 0.237016 constrained
Max 0.221676 constrained
Max 0.207109 constrained
Max 0.191344 constrained
Max 0.182107 constrained
Max 0.182359 constrained
Max 0.182625 constrained
Max 0.182803 constrained
Max 0.183053 constrained
Max 0.183335 constrained
Max 0.183581 constrained
Max 0.183842 constrained
Max 0.187210 constrained
Max 0.197474 constrained
Max 0.206927 constrained
Max 0.216649 constrained
Max 0.225810 constrained
Max 0.235189 constrained
Max 0.244180 constrained
Max 0.252429 constrained
Max 0.260475 constrained
Max 0.268722 constrained
Max 0.276296 constrained
Max 0.283475 constrained
Max 0.290631 constrained
Max 0.298206 constrained
Max 0.306024 constrained
Max 0.313518 constrained
Max 0.321264 constrained
Max 0.329415 constrained
Max 0.325507 constrained
Max 0.227337 constrained
Max 0.191721 constrained
Max 0.229066 constrained
Max 0.192127 constrained
Max 0.337578 constrained
Max 0.191278 constrained
Max 0.216007 constrained
Max 0.191841 constrained
Max 0.191755 constrained
Max 0.194218 constrained
Max 0.197301 constrained
Max 0.202302 constrained
Max 0.199045 constrained
Max 0.223329 constrained
Max 0.190863 constrained
Max 0.209688 constrained
Max 0.256961 constrained
Max 0.215010 constrained
Max 0.216190 constrained
Max 0.217720 constrained
Max 0.220328 constrained
Max 0.224456 constrained
Max 0.222023 constrained
Max 0.190453 constrained
Max 0.240154 constrained
Max 0.189719 constrained
Max 0.295657 constrained
Max 0.209734 constrained
Max 0.255772 constrained
Max 0.232474 constrained
Max 0.221453 constrained
Max 0.204881 constrained
Max 0.190059 constrained
Max 0.189692 constrained
Max 0.234808 constrained
Max 0.210606 constrained
Max 0.252750 constrained
Max 0.214895 constrained
Max 0.212159 constrained
Max 0.208620 constrained
Max 0.212499 constrained
Max 0.198380 constrained
Max 0.194537 constrained
Max 0.200486 constrained
Max 0.228371 constrained
Max 0.212400 constrained
Max 0.222177 constrained
Max 0.221101 constrained

贊一下

回復(fù)此樓

2樓2014-11-30 18:15:08

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

lanlanwa9002

鐵蟲 (小有名氣)

應(yīng)助: 0 (幼兒園)
金幣: 2083.9
紅花: 16
帖子: 253
在線: 80小時(shí)
蟲號: 1754784
注冊: 2012-04-14
專業(yè): 理論和計(jì)算化學(xué)

看來是要沉貼了。。。。

回復(fù)此樓

3樓2014-12-11 11:41:10

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] 材料求調(diào)劑 +7	呢呢妮妮 2026-04-01	7/350	2026-04-01 22:26 by lemonade0702
[考研] 江蘇科技大學(xué)招材料研究生 +4	Su032713. 2026-04-01	5/250	2026-04-01 22:03 by cccchenso
[考研] 材料專碩調(diào)劑 +17	椰椰。 2026-03-29	17/850	2026-04-01 20:44 by cq2548
[考研] 286求調(diào)劑 +5	lim0922 2026-03-26	5/250	2026-04-01 19:08 by 客爾美德
[考研] 一志愿廈門大學(xué)化學(xué)學(xué)碩307求調(diào)劑 +11	y7czhao 2026-03-26	11/550	2026-04-01 16:18 by oooqiao
[考研] 086502化學(xué)工程342求調(diào)劑 +7	阿姨復(fù)古不過 2026-03-27	7/350	2026-04-01 16:14 by yanflower7133
[考研] 08工科275求調(diào)劑，可跨考。 +5	AaAa7420 2026-03-31	5/250	2026-04-01 15:21 by 159357hjz
[考研] 求調(diào)劑 +4	DADA怪 2026-03-31	4/200	2026-04-01 14:30 by ZXlzxl0425
[碩博家園] 博一被送出聯(lián)培感覺不適應(yīng)怎么辦 +3	全村的狗 2026-03-31	3/150	2026-04-01 10:44 by 328838485
[考研] 299求調(diào)劑 +8	嗯嗯嗯嗯2 2026-03-27	8/400	2026-03-31 18:23 by lizhi8172
[考研] 一志愿華東師范大學(xué)有機(jī)化學(xué)專業(yè)，初試351分，復(fù)試被刷求調(diào)劑! +9	真名有冰 2026-03-29	10/500	2026-03-31 18:01 by xhai2011
[考研] 材料求調(diào)劑一志愿哈工大總分298分，前三科223分 +11	dongfang59 2026-03-27	11/550	2026-03-31 16:51 by Wang200018
[考研] 353求調(diào)劑 +3	江上楓_26 2026-03-28	3/150	2026-03-31 15:53 by jp9609
[考研] 求調(diào)劑 +8	11ggg 2026-03-30	8/400	2026-03-31 13:56 by nanaliuyun
[考研] 334求調(diào)劑 +7	Trying] 2026-03-31	7/350	2026-03-31 12:33 by 無際的草原
[考研] 081200-11408-276學(xué)碩求調(diào)劑 +4	崔wj 2026-03-31	4/200	2026-03-31 11:56 by jp9609
[考研] 083000環(huán)境科學(xué)與工程調(diào)劑，總分281 +4	橙子（勝意） 2026-03-30	4/200	2026-03-31 00:44 by Linzejun
[考研] 085600 286分材料求調(diào)劑 +11	麻辣魷魚 2026-03-27	12/600	2026-03-30 19:33 by Wang200018
[考研] 0703化學(xué)求調(diào)劑 +6	丹青奶蓋 2026-03-26	8/400	2026-03-30 18:33 by 探123
[考研] 298求調(diào)劑 +3	種圣賜 2026-03-29	3/150	2026-03-29 12:06 by longlotian