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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 |
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wuli8
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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 |
6楼2013-02-02 21:37:58
wuli8
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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
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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
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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
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