 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 2 | 1/1 | 返回列表 |
| 查看: 1719 | 回復(fù): 1 | ||
cj2lang銀蟲 (初入文壇)
|
[求助]
USPEX能結(jié)合Quantum-Espresso進(jìn)行晶體結(jié)構(gòu)預(yù)測嗎？
|
|
在結(jié)合USPEX與Quantum-Espresso進(jìn)行計(jì)算時(shí)，總是出現(xiàn)問題：如在CalcFold1中的CRASH文件中會(huì)出現(xiàn)error# reading namelist control這樣的錯(cuò)誤。 而使用相同的輸入內(nèi)容時(shí)，單獨(dú)使用QE進(jìn)行計(jì)算，卻沒有問題。另外，在results1文件夾中的OUTPUT文件中出現(xiàn) Too many structures have errors or failed the constraints after optimization. Please check the input files. The calculation has to stop. Possible reasons: badly tuned optimization parameters or unreasonable contraints. 請問怎么解決呢？ 我把我的INPUT文件和Specific文件夾的內(nèi)容貼上來： （一）INPUT文件如下： PARAMETERS EVOLUTIONARY ALGORITHM *************************************** *************************************** * TYPE OF RUN AND SYSTEM * *************************************** *************************************** USPEX : calculationMethod 300 : calculationType 1 : optType % symmetries 2-230 % endSymmetries % atomType Pd Te % EndAtomType % numSpecies 2 2 % EndNumSpecies *************************************** * POPULATION * *************************************** 10 : populationSize 10 : initialPopSize 100 : numGenerations 4 : stopCrit *************************************** * VARIATION OPERATORS * *************************************** 0.5 : fracGene 0.2 : fracRand 0.1 : fracAtomsMut 0.1 : fracLatMut 0.1 : fracPerm *************************************** * CONSTRAINTS * *************************************** % IonDistances 1.67 1.66 1.66 1.66 % EndDistances % Latticevalues 4.5 4.5 5.6 90 90 120 % Endvalues *************************************** * DETAILS OF ABINITIO CALCULATION * *************************************** % abinitioCode 8 % ENDabinit % commandExecutable mpirun -np 8 pw.x <qe.in> output % EndExecutable 0 : pickUpYN 0 : pickUpGen 0 : pickUpFolder （二）QE輸入文件如下： &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/home/jack/QE5.1.2/espresso-5.1.2/tempdir/' , pseudo_dir = '/home/jack/QE5.1.2/espresso-5.1.2/pseudo/' , prefix = 'pdte' , / &SYSTEM ibrav = 0, nat = 4, ntyp = 2, ecutwfc = 40 , ecutrho = 400 , nosym = .true. , occupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , / &ELECTRONS mixing_mode = 'plain' , mixing_beta = 0.5 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , press_conv_thr = 0.2 , / ATOMIC_SPECIES Pd 106.40000 Pd.pbe-n-rrkjus_psl.0.2.2.UPF Te 127.60000 Te.pbe-dn-rrkjus_psl.0.2.2.UPF （三）OUTPUT文件如下： *------------------------------------------------------------------------------* | | | _| _| _|_|_| _|_|_| _|_|_|_| _| _| | | _| _| _| _| _| _| _| _| | | _| _| _|_| _|_|_| _|_|_| _| | | _| _| _| _| _| _| _| | | _|_| _|_|_| _| _|_|_|_| _| _| | | | | Version 9.4.2 (21/03/2015) | | | | Evolutionary Algorithm Code for Structure Prediction | | more info at http://uspex.stonybrook.edu | | | *------------------------------------------------------------------------------* *------------------------------------------------------------------------------* | Please cite the following suggested papers | | when you publish the results obtained from USPEX: | *------------------------------------------------------------------------------* *------------------------------------------------------------------------------* | Oganov A.R., Glass C.W. (2006). Crystal structure prediction | | using evolutionary algorithms: principles and applications. | | J. Chem. Phys. 124, 244704 | | | | Oganov A.R., Stokes H., Valle M. (2011) | | How evolutionary crystal structure prediction works - and why. | | Acc. Chem. Res. 44, 227-237 | | | | Lyakhov A.O., Oganov A.R., Stokes H., Zhu Q. (2013) | | New developments in evolutionary structure prediction algorithm USPEX. | | Comp. Phys. Comm., 184, 1172-1182 | *------------------------------------------------------------------------------* *------------------------------------------------------------------------------* | 06-Apr-2015 10:11:16 | *------------------------------------------------------------------------------* Job Starts at 06-Apr-2015 10:11:18 -------------------------------------------------------------------------------- ------------------------- Block for system description ------------------------- -------------------------------------------------------------------------------- Dimensionality : 3 Molecular : 0 (1:Yes, 0,No) Variable Composition : 0 (1:Yes, 0,No) -------------------------------------------------------------------------------- ------------------------- Block for atomic description ------------------------- -------------------------------------------------------------------------------- There are 2 types of atoms in the system: Pd Te Minimum distances: Pd: 1.67 1.66 Minimum distances: Te: 1.66 1.66 Good Bonds: Pd: 0.30 0.24 Good Bonds: Te: 0.24 0.20 valences : 4.00 2.00 The investigated system is: Pd_ 2 Te_ 2 -------------------------------------------------------------------------------- ----------------------- Block for evolutionary algorithm ----------------------- -------------------------------------------------------------------------------- Number of Generations : 100 Initial Population Size : 10 General Population Size : 10 -------------------------------------------------------------------------------- ---------------------------- AB INITIO CALCULATIONS ---------------------------- -------------------------------------------------------------------------------- * External Pressure is : 0.0000 GPa* * This is a fixed lattice calculation 4.500 0.000 0.000 -2.250 3.897 0.000 0.000 0.000 5.600 * There are 1 local relaxation steps for each individual structure * Step Abinitio Code Execute Command K-resolution 1 PWSCF mpirun -np 8 pw.x <qe.in> output 0.200 The calculations are performed in nonParallel mode on the local machine 1 parallel calculations are performed simutaneously ID Origin Composition Enthalpy(eV) Volume(A^3) KPOINTS SYMMETRY -------------------------------------------------------------------------------- -------------------------- Local optimization finished ------------------------- -------------------------------------------------------------------------------- ---------------------------- SUMMARY of Generation 1 --------------------------- Too many structures have errors or failed the constraints after optimization. Please check the input files. The calculation has to stop. Possible reasons: badly tuned optimization parameters or unreasonable contraints. |
回復(fù)此樓» 本帖附件資源列表
-
歡迎監(jiān)督和反饋：小木蟲僅提供交流平臺(tái)，不對該內(nèi)容負(fù)責(zé)。
本內(nèi)容由用戶自主發(fā)布，如果其內(nèi)容涉及到知識(shí)產(chǎn)權(quán)問題，其責(zé)任在于用戶本人，如對版權(quán)有異議，請聯(lián)系郵箱：xiaomuchong@tal.com - 附件 1 : Specific.zip
2015-04-06 21:29:31, 5.34 M
» 猜你喜歡
一志愿華中科技大學(xué)071000，求調(diào)劑
已經(jīng)有4人回復(fù)
-
生物學(xué)一志愿985，分?jǐn)?shù)349求調(diào)劑
已經(jīng)有4人回復(fù)
-
生物學(xué)調(diào)劑
已經(jīng)有4人回復(fù)
-
求調(diào)劑院校信息
已經(jīng)有4人回復(fù)
-
085600材料與化工306
已經(jīng)有4人回復(fù)
-
286求調(diào)劑
已經(jīng)有10人回復(fù)
-
328求調(diào)劑，英語六級551，有科研經(jīng)歷
已經(jīng)有9人回復(fù)
-
一志愿北京化工大學(xué)070300 學(xué)碩336求調(diào)劑
已經(jīng)有4人回復(fù)
-
286分人工智能專業(yè)請求調(diào)劑愿意跨考！
已經(jīng)有8人回復(fù)
-
資源與環(huán)境 調(diào)劑申請(333分)
已經(jīng)有5人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對您同樣有幫助:
- 利用晶體預(yù)測軟件（uspex，calypso）預(yù)測結(jié)構(gòu)，需要多大的內(nèi)存可以計(jì)算？
已經(jīng)有7人回復(fù)
misspplin
新蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 193.5
- 帖子: 14
- 在線: 58小時(shí)
- 蟲號(hào): 3614681
- 注冊: 2014-12-26
- 專業(yè): 理論和計(jì)算化學(xué)
2樓2015-07-06 09:36:24
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 cj2lang 的主題更新
| 2 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 生物學(xué)一志愿985，分?jǐn)?shù)349求調(diào)劑 +4 | zxts12 2026-03-21 | 4/200 |
|
|---|---|---|---|---|
|
|
[考研] 化學(xué)調(diào)劑 +5 | yzysaa 2026-03-21 | 5/250 |
|
|
|
[考研] 求調(diào)劑 +5 | 十三加油 2026-03-21 | 5/250 |
|
|
[考研] 278求調(diào)劑 +9 | 煙火先于春 2026-03-17 | 9/450 |
|
|
|
[考研] 材料 271求調(diào)劑 +5 | 展信悅_ 2026-03-21 | 5/250 |
|
|
|
[考研] 材料 336 求調(diào)劑 +3 | An@. 2026-03-18 | 4/200 |
|
|
|
[考研] 321求調(diào)劑 +9 | 何潤采123 2026-03-18 | 11/550 |
|
|
|
[考研] 求調(diào)劑，一志愿:南京航空航天大學(xué)大學(xué) ，080500材料科學(xué)與工程學(xué)碩，總分289分 +4 | @taotao 2026-03-19 | 4/200 |
|
|
|
[考研] 一志愿武理材料工程348求調(diào)劑 +3 | ￣^￣゜汗 2026-03-19 | 4/200 |
|
|
|
[考研] 材料與化工專碩調(diào)劑 +7 | heming3743 2026-03-16 | 7/350 |
|
|
|
[考研] 086500 325 求調(diào)劑 +3 | 領(lǐng)帶小熊 2026-03-19 | 3/150 |
|
|
|
[考研] 085410人工智能專碩317求調(diào)劑（0854都可以） +4 | xbxudjdn 2026-03-18 | 4/200 |
|
|
|
[考研] 288求調(diào)劑，一志愿華南理工大學(xué)071005 +5 | ioodiiij 2026-03-17 | 5/250 |
|
|
|
[考研] 085600材料與化工調(diào)劑 324分 +10 | llllkkkhh 2026-03-18 | 12/600 |
|
|
|
[考研] 一志愿福大288有機(jī)化學(xué)，求調(diào)劑 +3 | 小木蟲200408204 2026-03-18 | 3/150 |
|
|
|
[考研] 328求調(diào)劑，英語六級551，有科研經(jīng)歷 +4 | 生物工程調(diào)劑 2026-03-16 | 12/600 |
|
|
|
[考研] 085601求調(diào)劑 +4 | Du.11 2026-03-16 | 4/200 |
|
|
|
[考研] 一志愿蘇州大學(xué)材料工程（085601）專碩有科研經(jīng)歷三項(xiàng)國獎(jiǎng)兩個(gè)實(shí)用型專利一項(xiàng)省級立項(xiàng) +6 | 大火山小火山 2026-03-16 | 8/400 |
|
|
|
[考研] 0856求調(diào)劑 +3 | 劉夢微 2026-03-15 | 3/150 |
|
|
|
[考研] 0856專碩279求調(diào)劑 +5 | 加油加油！? 2026-03-15 | 5/250 |
|