Problem Obtaining Phonons with VASP 5.2
Posted: Fri Mar 19, 2010 1:23 pm
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
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