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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）
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[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

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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.

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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)  
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http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.9317
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1楼2013-02-02 21:13:11
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5.3.2 does not print out the hessian matrix in OUTCAR for IBRION=6

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Author  Post  
yiwang62   Thu Nov 15 2012, 09:32PM   


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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

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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
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2楼2013-02-02 21:16:11
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Elastic moduli for IBRION=8
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nkxirainbow   Fri May 20 2011, 06:18AM   


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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  
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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
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3楼2013-02-02 21:27:38
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Problem Obtaining Phonons with VASP 5.2
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tyson   Fri Mar 19 2010, 01:23PM   


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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


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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
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4楼2013-02-02 21:30:35
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How to compute the elastic moduli?

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Author  Post  
VASP001   Mon Jan 11 2010, 01:38PM   





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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 ?













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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
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5楼2013-02-02 21:36:02
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Problem Obtaining Phonon Frequencies with VASP 5.2

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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  
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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
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6楼2013-02-02 21:37:58
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引用回帖:
2楼: Originally posted by wuli8 at 2013-02-02 21:16:11
5.3.2 does not print out the hessian matrix in OUTCAR for IBRION=6

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Author  Post  
yiwang62   Thu Nov 15 2012, 09:32PM   


Registered Member #3808
Joined Wed May 12  ...

这个问题解决了吗？
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未来就是现在
7楼2013-02-04 22:11:06
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引用回帖:
7楼: Originally posted by future_wl at 2013-02-04 22:11:06
这个问题解决了吗？...

please un-comment the respective lines in the code
这是vasp的官方回复。
貌似我没有看懂。
只是我的ibrion=6
没有他讲的问题。
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8楼2013-02-05 13:54:31
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LEPSILON tag

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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  
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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
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9楼2013-02-05 16:07:57
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