应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » How to continue the calculation with IBRION=6（转）
51/1返回列表
查看: 6306  |  回复: 8
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
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)

…………

优秀版主优秀版主

[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

» 本主题相关价值贴推荐，对您同样有帮助:
…………
1楼 2013-02-02 21:13:11
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wuli8

荣誉版主 (知名作家)

…………

优秀版主优秀版主
Problem Obtaining Phonon Frequencies with VASP 5.2

Moderators: admin.   
Author  Post  
tyson   Fri Mar 19 2010, 02:44PM   


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 . The structure is converged with IBRION=2 but a run to obtain the phonons (IBRION=6) does not stop after energy convergence on wavefunction and then 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   Mon Mar 22 2010, 03:31PM   


posts 2242
vibrational properties are a typical post-processing feature, therefore please first relax the cell and the ions (ISIF=3) and then calculate the frequencies.  

http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.6977
赞一下 回复此楼
…………
6楼2013-02-02 21:37:58
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 9 个回答

wuli8

荣誉版主 (知名作家)

…………

优秀版主优秀版主
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
赞一下 回复此楼
…………
2楼2013-02-02 21:16:11
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wuli8

荣誉版主 (知名作家)

…………

优秀版主优秀版主
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
赞一下 回复此楼
…………
3楼2013-02-02 21:27:38
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

wuli8

荣誉版主 (知名作家)

…………

优秀版主优秀版主
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
赞一下 回复此楼
…………
4楼2013-02-02 21:30:35
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 9 个回答
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
最具人气热帖推荐 [查看全部] 作者 回/看 最后发表
[硕博家园] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 8rmuugja8q 2026-02-22 8/400 2026-02-23 12:22 by alian_214
[基金申请] 体制内长辈说体制内绝大部分一辈子在底层，如同你们一样大部分普通教师忙且收入低 +10 瞬息宇宙 2026-02-20 13/650 2026-02-23 11:23 by holypower
[考研] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 khieu8v8m0 2026-02-22 8/400 2026-02-23 09:35 by w4l55oybr1
[论文投稿] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 khieu8v8m0 2026-02-22 8/400 2026-02-23 09:29 by w4l55oybr1
[论文投稿] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 w89i99eaeh 2026-02-22 5/250 2026-02-23 08:04 by w4l55oybr1
[博后之家] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 khieu8v8m0 2026-02-22 6/300 2026-02-23 07:59 by w4l55oybr1
[博后之家] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +6 3dfhjxgsh7 2026-02-22 9/450 2026-02-23 07:49 by w4l55oybr1
[考博] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 khieu8v8m0 2026-02-22 4/200 2026-02-23 06:46 by jsjzfl
[公派出国] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 khieu8v8m0 2026-02-22 5/250 2026-02-23 06:29 by w4l55oybr1
[硕博家园] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 khieu8v8m0 2026-02-22 8/400 2026-02-23 06:24 by w4l55oybr1
[考博] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +5 3dfhjxgsh7 2026-02-22 6/300 2026-02-23 02:04 by 5jlh3qtdvx
[教师之家] 版面费该交吗 +7 苹果在哪里 2026-02-22 8/400 2026-02-22 22:37 by otani
[基金申请] 面上可以超过30页吧？ +4 阿拉贡aragon 2026-02-22 4/200 2026-02-22 21:22 by 山西悬空寺空悬�
[论文投稿] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +4 usprnugpzw 2026-02-21 6/300 2026-02-22 19:48 by w89i99eaeh
[考研] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 3dfhjxgsh7 2026-02-22 4/200 2026-02-22 16:52 by khieu8v8m0
[找工作] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 usprnugpzw 2026-02-22 3/150 2026-02-22 16:37 by khieu8v8m0
[公派出国] 售SCI一区文章，我:8 O5 51O 54,科目齐全,可+急 +3 usprnugpzw 2026-02-21 4/200 2026-02-22 16:27 by khieu8v8m0
[基金申请] “人文社科而论，许多学术研究还没有达到民国时期的水平” +4 苏东坡二世 2026-02-18 5/250 2026-02-22 16:07 by liangep1573
[基金申请] 什么是人一生最重要的？ +4 瞬息宇宙 2026-02-21 4/200 2026-02-22 11:44 by huagongfeihu
[基金申请] 今年春晚有几个节目很不错，点赞！ +11 瞬息宇宙 2026-02-16 12/600 2026-02-21 21:14 by lq493392203
信息提示
关闭
请填处理意见
关闭