 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 6358 | 回復(fù): 8 | |||||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | |||||
wuli8榮譽(yù)版主 (知名作家)
…………
|
[交流]
How to continue the calculation with IBRION=6（轉(zhuǎn)） 已有1人參與
|
||||
|
How to continue the calculation with IBRION=6 Moderators: admin. Author Post hongding Fri May 13 2011, 03:32AM Registered Member #4510 Joined Sat Feb 19 2011, 12:49AM posts 1 I started a IBRION=6 calculation several days ago to get the vibrational frequencies of a system. As you known, it will take a lot of cpu times. But the supercomputer crashed yesterday, and I want to continue the calculation. I wonder how to continue the calculation, because I do not find any tips to continue such a IBRION=6 calculation calculation. Otherwise, to restart the whole calculation is too expensive. Back to top admin Fri May 13 2011, 06:40PM posts 2242 unfortunately, crashed or broken calculations for the vibrational spectra cannot be continued. Please let me however ask you to consider the following: Just in case you are interested in a few specific vibrations only (like the vibrations of an adsorbed molecule on a surface) it saves a lot of computing time if you fix some of the (substrate) atoms, which will not affect the molecule's vibrations. (selective dynamics in POSCAR) Back to top http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.9317 |
回復(fù)此樓» 收錄本帖的淘帖專輯推薦
 VASP | 量子化學(xué)計(jì)算與使用經(jīng)驗(yàn) |
» 猜你喜歡
0817 化學(xué)工程 299分求調(diào)劑 有科研經(jīng)歷 有二區(qū)文章
已經(jīng)有17人回復(fù)
-
一志愿武漢理工材料工程專碩調(diào)劑
已經(jīng)有5人回復(fù)
-
0856調(diào)劑，是學(xué)校就去
已經(jīng)有7人回復(fù)
-
申博26年
已經(jīng)有3人回復(fù)
-
一志愿吉林大學(xué)材料學(xué)碩321求調(diào)劑
已經(jīng)有10人回復(fù)
-
0703化學(xué)調(diào)劑 ，六級已過，有科研經(jīng)歷
已經(jīng)有12人回復(fù)
-
294求調(diào)劑材料與化工專碩
已經(jīng)有13人回復(fù)
-
288求調(diào)劑
已經(jīng)有14人回復(fù)
-
307求調(diào)劑
已經(jīng)有8人回復(fù)
-
一志愿南京理工大學(xué)085701資源與環(huán)境302分求調(diào)劑
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:
- How to Publish High-Quality Research: Discovering, Building, and Sharing the Con
已經(jīng)有2人回復(fù)
- How to Publish High-Quality Research: Discovering, Building, and Sharing the Con
已經(jīng)有2人回復(fù)
- How to Publish High-Quality Research: Discovering, Building, and Sharing the Con
已經(jīng)有4人回復(fù)
- 修改意見到底是個(gè)神馬意思啊
已經(jīng)有9人回復(fù)
- 求助大神翻譯一下，越細(xì)越好
已經(jīng)有2人回復(fù)
- 人體解剖學(xué)和生理學(xué)巨著《Understanding Human Anatomy&Physiology》。
已經(jīng)有54人回復(fù)
- Handbook of Crystal Growth Springer
已經(jīng)有190人回復(fù)
- 寫好實(shí)時(shí)熒光定量PCR文章，指導(dǎo)實(shí)時(shí)熒光定量PCR實(shí)驗(yàn)設(shè)計(jì)及操作 The MIQE Guidelines
已經(jīng)有7人回復(fù)
- 【英語竅門14】老外眼中這些中式英語，你也說過嗎？
已經(jīng)有25人回復(fù)
- 國外教科書“CRYOGENIC ENGINEERING”
已經(jīng)有38人回復(fù)
- 文章翻譯求助
已經(jīng)有2人回復(fù)
- Diagrammatica: The Path to Feynman Diagrams
已經(jīng)有45人回復(fù)
- 【分享】分析制圖綜合的一篇國外博士論文
已經(jīng)有3人回復(fù)
wuli8
榮譽(yù)版主 (知名作家)
…………
- 1ST強(qiáng)帖: 2
- 應(yīng)助: 35 (小學(xué)生)
- 貴賓: 12.924
- 金幣: 20190.4
- 散金: 15888
- 紅花: 88
- 沙發(fā): 4
- 帖子: 7840
- 在線: 1114.6小時(shí)
- 蟲號(hào): 465889
- 注冊: 2007-11-23
- 專業(yè): 物理學(xué)I
- 管轄: 計(jì)算模擬
|
Problem Obtaining Phonons with VASP 5.2 Moderators: admin. Author Post tyson Fri Mar 19 2010, 01:23PM Registered Member #1727 Joined Tue Aug 07 2007, 01:40AM posts 4 Dear All: I am having problems computing the phonon frequencies in VASP version 5.2 with IBRION=6 The structure is converged with IBRION=2 but a run to obtain the phonons does not stop after energy convergence on wavefunctions and calculate the phonon frequencies. Any pointers would be useful. The INCAR and POSCAR files are below. Trevor ***************** INCAR System=a-b-c, LDA+U, symm turned off, FM magnetic order PREC= Accurate ADDGRID = .TRUE. Parallel Stuff NPAR=8 ENCUT= 500.00 eV ISPIN= 2 !spin polarized calculation LORBIT=11 MAGMOM= 4 4 4 4 16*0 !make moment larger expected val. ISTART=1 ICHARG=0 IBRION= 6 ! 2=conj grad and 1=quasi-Newton (variable metric) algorithm NFREE=4 POTIM=0.015 !displacement of atoms in Ang. LCHARG= .FALSE. LWAVE= .FALSE. LREAL=.FALSE. !needed for good convergence ISYM=0 !switch Off symmetry (PAW potential) IALGO= 38 EDIFF =1.0E-08 Ionic Relaxation (coarse for structural opt only) NSW= 1 ISIF= 3 ! adjust abc xyz EDIFFG= -5.0E-04 !5.0E-04 eV/A ************************ POSCAR LDA+U, a, b, c, sy 1.000000000000000 5.2827497172433660 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.8096041972536630 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.5181314824947640 4 12 4 SELECTIVE DYNAMICS Direct 0.5000000000000000 0.0000000000000000 0.0000000000000000 T T T 0.0000000000000000 0.5000000000000000 0.0000000000000000 T T T 0.0000000000000000 0.5000000000000000 0.5000000000000000 T T T 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T 0.1289637528571407 0.4505034259741735 0.2500000000000000 T T T 0.3710362471428598 0.9505034259741736 0.2500000000000000 T T T 0.6289637528571407 0.0494965740258261 0.7500000000000000 T T T 0.8710362471428594 0.5494965740258264 0.7500000000000000 T T T 0.6968524002712170 0.3255352627755137 0.0615065384729744 T T T 0.8031475997287830 0.8255352627755212 0.0615065384729744 T T T 0.1968524002712090 0.1744647372244789 0.5615065384729743 T T T 0.3031475997287906 0.6744647372244787 0.5615065384729743 T T T 0.3031475997287906 0.6744647372244787 0.9384934615270257 T T T 0.1968524002712090 0.1744647372244789 0.9384934615270257 T T T 0.8031475997287830 0.8255352627755212 0.4384934615270261 T T T 0.6968524002712170 0.3255352627755137 0.4384934615270261 T T T 0.9787805816886825 0.0823796520245213 0.2500000000000000 T T T 0.5212194183113175 0.5823796520245219 0.2500000000000000 T T T 0.4787805816886818 0.4176203479754792 0.7500000000000000 T T T 0.0212194183113179 0.9176203479754781 0.7500000000000000 T T T Back to top admin Wed Mar 24 2010, 10:02AM posts 2242 please note that the number of displacements which have to be calculated if all atoms are allowed to vibrate and NFREE = 4 will be probably be extremely large, even is symmetry is taken into account (IBRION=6) because as far as I see at first glance from your POSCAR, the symmetry is probably very low. There is an electronic scf calculation done for each of the displacement to set up the Hessian matrix, only displacements which are equivalent due to one of the symmerty operations of the lattice are not calculated explicitely http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.6976 |
4樓2013-02-02 21:30:35
wuli8
榮譽(yù)版主 (知名作家)
…………
- 1ST強(qiáng)帖: 2
- 應(yīng)助: 35 (小學(xué)生)
- 貴賓: 12.924
- 金幣: 20190.4
- 散金: 15888
- 紅花: 88
- 沙發(fā): 4
- 帖子: 7840
- 在線: 1114.6小時(shí)
- 蟲號(hào): 465889
- 注冊: 2007-11-23
- 專業(yè): 物理學(xué)I
- 管轄: 計(jì)算模擬
|
5.3.2 does not print out the hessian matrix in OUTCAR for IBRION=6 Moderators: admin. Author Post yiwang62 Thu Nov 15 2012, 09:32PM Registered Member #3808 Joined Wed May 12 2010, 07:45PM posts 4 Hi, master I have been doing phonon calculation using VASP 5 for insulator using our ?Mixed-space approach for calculation of vibration-induced dipole-dipole interactions?, Phys. Rev. B 85, 224303(2012). The inputs are the Born effective charges, dielectric constants, and hessian matrix from the OUTCAR. The method works very well untill VASP 5.3.2. However, when I recently try VASP 5.3.2 with IBRION=6, it does not print out the hessian matrix in the OURCAR anymore while VASP 5.3.2 prints the hessian matrix with IBRION=8. This is killing me. I know that the hessian matrix can be found in the vasprun.xml file. But I don not want to rewrite my code for reading the xml file. Please tell me how to set the controls in the INCAR file so that I get the hessian matrix (SECOND DERI...) for 5.3.2 as that were printed in 5.2.12 and the previous version? Thank you very much for your time. /Yi Wang Back to top admin Wed Nov 28 2012, 06:01PM posts 2242 please un-comment the respective lines in the code http://cms.mpi.univie.ac.at/vasp ... ewtopic.php?3.12200 |
2樓2013-02-02 21:16:11
wuli8
榮譽(yù)版主 (知名作家)
…………
- 1ST強(qiáng)帖: 2
- 應(yīng)助: 35 (小學(xué)生)
- 貴賓: 12.924
- 金幣: 20190.4
- 散金: 15888
- 紅花: 88
- 沙發(fā): 4
- 帖子: 7840
- 在線: 1114.6小時(shí)
- 蟲號(hào): 465889
- 注冊: 2007-11-23
- 專業(yè): 物理學(xué)I
- 管轄: 計(jì)算模擬
|
Elastic moduli for IBRION=8 Moderators: admin. Author Post nkxirainbow Fri May 20 2011, 06:18AM Registered Member #3655 Joined Sat Mar 20 2010, 09:35AM posts 7 Dear all: In the vasp manual of "April 23, 2009", it is written in IBRION=6:" The final elastic moduli including both, the contributions for distortions with rigid ions and the contributions from the ionic relaxations, are summarized at the very end. TOTAL ELASTIC MODULI (kBar)? When I use IBRION=8 (vasp5.2.8), "ELASTIC MODULI IONIC CONTR (kBar)" is written in OUTCAR. It is the TOTAL ELATIC MODULLI ? Thanks in advance :p Back to top admin Thu May 26 2011, 04:59PM posts 2242 please read the manual: for IBRION =8, the contributions of the ionic relaxations to the elastic moduli are NOT accounted for. http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.9370 |
3樓2013-02-02 21:27:38
wuli8
榮譽(yù)版主 (知名作家)
…………
- 1ST強(qiáng)帖: 2
- 應(yīng)助: 35 (小學(xué)生)
- 貴賓: 12.924
- 金幣: 20190.4
- 散金: 15888
- 紅花: 88
- 沙發(fā): 4
- 帖子: 7840
- 在線: 1114.6小時(shí)
- 蟲號(hào): 465889
- 注冊: 2007-11-23
- 專業(yè): 物理學(xué)I
- 管轄: 計(jì)算模擬
|
How to compute the elastic moduli? Moderators: admin. Author Post VASP001 Mon Jan 11 2010, 01:38PM Registered Member #3281 Joined Tue Oct 27 2009, 02:56PM Location: Hefei National Laboratory for Physical Sciences at the Microscale posts 57 I want to do some computation of the CNT's elastic moduli .And I don't know how to set the parameters in INCAR . I use IBRION =6 ISIF =3 NFREE =4 And I don't know whether the parameter is ok or not .Can you give some suggestions on it ? Back to top admin Fri Feb 05 2010, 03:28PM posts 2242 ISIF=3 is not appropriate for systems containing vacuum IBRION=6 is not supportted in vasp.4.6 [ Edited Fri Feb 05 2010, 04:32PM ] http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.6571 |
5樓2013-02-02 21:36:02
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 一志愿武漢理工材料工程專碩調(diào)劑 +5 | Doleres 2026-03-19 | 5/250 |
|
|---|---|---|---|---|
|
[考研] 307求調(diào)劑 +8 | 冷笙123 2026-03-17 | 8/400 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +4 | 18889395102 2026-03-18 | 4/200 |
|
|
|
[考研] 材料專碩274一志愿陜西師范大學(xué)求調(diào)劑 +8 | 薛云鵬 2026-03-13 | 8/400 |
|
|
|
[考研] 085601材料工程專碩求調(diào)劑 +10 | 慕寒mio 2026-03-16 | 10/500 |
|
|
|
[考研] 304求調(diào)劑 +3 | 曼殊2266 2026-03-18 | 3/150 |
|
|
|
[考研] 324分 085600材料化工求調(diào)劑 +3 | llllkkkhh 2026-03-18 | 3/150 |
|
|
|
[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] 材料080500調(diào)劑求收留 +4 | 一顆meteor 2026-03-13 | 4/200 |
|
|
|
[考研] 332求調(diào)劑 +3 | ydfyh 2026-03-17 | 3/150 |
|
|
|
[考研] 354求調(diào)劑 +4 | Tyoumou 2026-03-18 | 7/350 |
|
|
|
[考研] 344求調(diào)劑 +6 | knight344 2026-03-16 | 7/350 |
|
|
|
[考研] 一志愿西南交大，求調(diào)劑 +4 | 材化逐夢人 2026-03-18 | 4/200 |
|
|
|
[考研] 278求調(diào)劑 +5 | 煙火先于春 2026-03-17 | 5/250 |
|
|
|
[考研] 東南大學(xué)364求調(diào)劑 +5 | JasonYuiui 2026-03-15 | 5/250 |
|
|
|
[考研] 藥學(xué)383 求調(diào)劑 +3 | 藥學(xué)chy 2026-03-15 | 4/200 |
|
|
|
[考研] 294求調(diào)劑 +3 | Zys010410@ 2026-03-13 | 4/200 |
|
|
|
[考研] 本科南京大學(xué)一志愿川大藥學(xué)327 +3 | 麥田耕者 2026-03-14 | 3/150 |
|
|
|
[考研] 0856材料與化工301求調(diào)劑 +5 | 奕束光 2026-03-13 | 5/250 |
|