| 查看: 6322 | 回复: 8 | |||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||||
wuli8荣誉版主 (知名作家)
…………
|
[交流]
How to continue the calculation with IBRION=6（转） 已有1人参与
|
||||
|
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 |
回复此楼» 收录本帖的淘帖专辑推荐
 VASP | 量子化学计算与使用经验 |
» 猜你喜欢
[复试调剂]西南科技大学国防/材料导师推荐
已经有6人回复
-
化学工程321分求调剂
已经有12人回复
-
211本，11408一志愿中科院277分，曾在中科院自动化所实习
已经有4人回复
-
材料专硕326求调剂
已经有5人回复
-
东南大学364求调剂
已经有5人回复
-
国自科面上基金字体
已经有7人回复
-
药学383 求调剂
已经有4人回复
-
286求调剂
已经有5人回复
-
085601求调剂
已经有3人回复
-
302求调剂
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- How to Publish High-Quality Research: Discovering, Building, and Sharing the Con
已经有2人回复
- How to Publish High-Quality Research: Discovering, Building, and Sharing the Con
已经有2人回复
- How to Publish High-Quality Research: Discovering, Building, and Sharing the Con
已经有4人回复
- 修改意见到底是个神马意思啊
已经有9人回复
- 求助大神翻译一下，越细越好
已经有2人回复
- 人体解剖学和生理学巨著《Understanding Human Anatomy&Physiology》。
已经有54人回复
- Handbook of Crystal Growth Springer
已经有190人回复
- 写好实时荧光定量PCR文章，指导实时荧光定量PCR实验设计及操作 The MIQE Guidelines
已经有7人回复
- 【英语窍门14】老外眼中这些中式英语，你也说过吗？
已经有25人回复
- 国外教科书“CRYOGENIC ENGINEERING”
已经有38人回复
- 文章翻译求助
已经有2人回复
- Diagrammatica: The Path to Feynman Diagrams
已经有45人回复
- 【分享】分析制图综合的一篇国外博士论文
已经有3人回复
wuli8
荣誉版主 (知名作家)
…………
- 1ST强帖: 2
- 应助: 35 (小学生)
- 贵宾: 12.924
- 金币: 20189.4
- 散金: 15888
- 红花: 88
- 沙发: 4
- 帖子: 7840
- 在线: 1114.6小时
- 虫号: 465889
- 注册: 2007-11-23
- 专业: 物理学I
- 管辖: 计算模拟
|
LEPSILON tag Moderators: admin. Author Post Amritendu Thu Jun 17 2010, 11:33AM Registered Member #2301 Joined Sun Jun 22 2008, 12:54AM Location: India posts 9 Hi all: I am getting a problem with calculating Born charges using vasp 5.2. In the INCAR file I set LEPSILON = .TRUE. and LRPA = .FALSE. as mentioned in the manual. The job is getting killed for larger kpoints. for smaller kpoints the job runs until the following error pops up: | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | VASP internal routines have requested a change of the k-point set. | | Unfortunately this is only possible if NPAR=number of nodes. | | Please remove the tag NPAR from the INCAR file and restart the | | calculations. | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <---- Now, when I remove the NPAR tag. The job is getting killed with the following: rank 3 in job 93 node4.iitk.in_32788 caused collective abort of all ranks exit status of rank 3: killed by signal 9 rank 2 in job 93 node4.iitk.in_32788 caused collective abort of all ranks exit status of rank 2: killed by signal 9 Can anyone post a solution to my problem? Thanks in anticipation Back to top admin Thu Jul 01 2010, 07:58AM posts 2243 please try to 1) increase the number of parallel CPUs (for the incerased memory demand) AND 2) set NPAR to the number of CPUs you use for this job explicitely http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.7613 |
9楼2013-02-05 16:07:57
wuli8
荣誉版主 (知名作家)
…………
- 1ST强帖: 2
- 应助: 35 (小学生)
- 贵宾: 12.924
- 金币: 20189.4
- 散金: 15888
- 红花: 88
- 沙发: 4
- 帖子: 7840
- 在线: 1114.6小时
- 虫号: 465889
- 注册: 2007-11-23
- 专业: 物理学I
- 管辖: 计算模拟
|
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楼2013-02-02 21:16:11
wuli8
荣誉版主 (知名作家)
…………
- 1ST强帖: 2
- 应助: 35 (小学生)
- 贵宾: 12.924
- 金币: 20189.4
- 散金: 15888
- 红花: 88
- 沙发: 4
- 帖子: 7840
- 在线: 1114.6小时
- 虫号: 465889
- 注册: 2007-11-23
- 专业: 物理学I
- 管辖: 计算模拟
|
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楼2013-02-02 21:27:38
wuli8
荣誉版主 (知名作家)
…………
- 1ST强帖: 2
- 应助: 35 (小学生)
- 贵宾: 12.924
- 金币: 20189.4
- 散金: 15888
- 红花: 88
- 沙发: 4
- 帖子: 7840
- 在线: 1114.6小时
- 虫号: 465889
- 注册: 2007-11-23
- 专业: 物理学I
- 管辖: 计算模拟
|
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楼2013-02-02 21:30:35
