DFT+U periodicity (very confused results)

[jbliu]

Dear Adimin,

The system of my present VASP job is Li-intercalated β-MnO2 grain boundary. A collinear antiferromagnetic ordering is used in all our calculations. Valence electron configurations of the potentials were taken as 1s2 2s1 for Li, 3d6 4s1 for Mn, and 2s2 2p4 for O. But I find some very confused results.

I give “Structure A” a static calculation, the resulted energy is “-1617.4093eV”. Then I put “Structure A” just translate 0.5 along direction “a” to get “Structure B”. But the resulted energy is “-1614.0948” after a static calculation! To my knowledge, “Structure A” and “Structure B” are just the same due to Periodic boundary conditions, isn’t it?

Here are my relaxation inputs:

INCAR:

SYSTEM = MnO2
LWAVE=.FALSE.
LCHARG=.FALSE.
LASPH=.TRUE.
LREAL= Auto

ISTART=0
ICHARG=2
ALGO=Normal
PREC=Normal

#LPLANE = .TRUE.
NPAR = 6
#LSCALU = .FALSE.
#NSIM = 4

ISPIN=2
ENCUT=500
ISMEAR=0
SIGMA=0.2

LDAU=.TRUE.
LDAUTYPE=2
LDAUL= -1 2 -1
LDAUU= 0.0 6.1 0.0
LDAUJ= 0.0 1.0 0.0

LORBIT=10
NELM=300
MAGMOM=160*0 40*-1 40*1 1*0

KPOINTS:

AUTO GRID
0
M
2 1 1
0 0 0

The POSCAR file for "Structure A":

New structure
1.00000000000000
5.8893198967000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 14.0908565521000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 28.1817131042000000
O Mn Li
160 80 1
Direct
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Thank you very much!

Jian Xu

[admin]

Shifted and not shifted cells represent the same structure.
Because of large cells the numerical noise can cause
that calculated energies are not exactly the same, but
estimated deviations are of the order of 1meV.
Check your cells, there must be some (non-negligible) difference.

[jbliu]

Shifted and not shifted cells represent the same structure.
Because of large cells the numerical noise can cause
that calculated energies are not exactly the same, but
estimated deviations are of the order of 1meV.
Check your cells, there must be some (non-negligible) difference.

Thank you for your reply. Would you mind check those two strucures for static calculation, respectively? I would appreciate it very much!

The POSCAR file for "Structure B" is presented here. The INCAR, KPOINTS, and POTCAR (PAW-PBE)files are just the same with the static calculation for "Structure A".Valence electron configurations of the potentials were taken as 1s2 2s1 for Li, 3d6 4s1 for Mn, and 2s2 2p4 for O.

New structure
1.00000000000000
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0.0000000000000000 0.0000000000000000 28.1817131042000000
O Mn Li
160 80 1
Direct
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[alex]

Hi jbliu,

my first guess would be that one of your two calculations did not converge or converged to a different electronic structure. Check for that, please.
The structures look identical, but the symmetry the program finds might differ for both cases. Check for that, too. This might result in issues stated above.

Question: It looks like there is some kind of step in the middle of the cell. Is this intended?

Cheers,

alex

[admin]

The structures look OK.
The energies I have calculated (GGA_PBE) are:
energy (converged in steps) magn.moment
strA -1622.019 33 -0.35
strB (produced by myself) -1622.019 32 -0.34
strB (yours) -1622.019 32 -0.34

You should use smaller SIGMA.

[jbliu]

The structures look OK.
The energies I have calculated (GGA_PBE) are:
energy (converged in steps) magn.moment
strA -1622.019 33 -0.35
strB (produced by myself) -1622.019 32 -0.34
strB (yours) -1622.019 32 -0.34

You should use smaller SIGMA.

Thank you very much! However, I feel disappointed because I haven't got the same results as yours. I have tried to use smaller SIGMA in INCAR, but the energy and magnetic moment of StructureA and StructureB are still different.

would you mind send your calculation files which contains all the Input and Output files to me? My address is: jbliu@tsinghua.edu.cn

Thank you very much for your help!

The energies I have calculated (GGA_PBE) are:
energy (converged in steps) magn.moment
strA (SIGMA=0.05) -1618.4407 185 DAVsteps -0.6728
strB (SIGMA=0.05) -1617.2765 154 DAVsteps 1.6357

strA (SIGMA=0.02) -1618.3588 319 DAVsteps -0.0589
strB (SIGMA=0.02) -1618.3065 389 DAVsteps -0.1379

[jbliu]

The structures look OK.
The energies I have calculated (GGA_PBE) are:
energy (converged in steps) magn.moment
strA -1622.019 33 -0.35
strB (produced by myself) -1622.019 32 -0.34
strB (yours) -1622.019 32 -0.34

You should use smaller SIGMA.

Thank you very much for your help! I have got the same results as yours by using your POTCAR files. We find that there are some differences between our POTCAR files. Could you tell me which version of POTCAR do you use?

Thank you!

[admin]

Standard GGA_PBE, nothing special.

[alex]

Hell jbliu,

I got the same as admin:
A:
DAV: 34 -0.162201921405E+04 -0.30559E-05 -0.38580E-04 3540 0.898E-02
1 F= -.16220192E+04 E0= -.16217778E+04 d E =-.482814E+00 mag= -0.3559
B:
DAV: 32 -0.162201923641E+04 -0.75992E-04 -0.93062E-04 4224 0.945E-02
1 F= -.16220192E+04 E0= -.16217768E+04 d E =-.484872E+00 mag= -0.3542

Maybe your installation is weird.

Cheers,

alex

[jbliu]

Standard GGA_PBE, nothing special.

Thank you for your reply. However, We find there indeed exists some differences between your POTCAR files and our POTCAR files (version 5.2 and version 5.4) which are downloaded in the official VASP websites. Would you mind tell us where can download POTCAR versions you used? Or could you send your complete POTCAR files which contain all of available elements besides Mn, O and Li to us? My address is: jbliu@tsinghua.edu.cn

Thank you very much!

The POTCAR file (version 5.2) We used:

PAW_PBE O 08Apr2002
6.00000000000000
parameters from PSCTR are:
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry

TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge

Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050

The POTCAR file (version 5.2) you used:

PAW_PBE O 08Apr2002
6.00000000000000000
parameters from PSCTR are:
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry

TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = .000
RMAX = 2.264 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
QCUT = -5.520; QGAM = 11.041 optimization parameters

Description
l E TYP RCUT TYP RCUT
0 .000 23 1.200
0 -.700 23 1.200
1 .000 23 1.520
1 .600 23 1.520
2 .000 7 1.500
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050