Question

Asked 25th Apr, 2015

Indian Institute of Technology Kanpur

How to generate B3LYP and other hybrid functional in VASP ?

What are the INCAR tags for generating hybrid functionals in VASP ?

VASP

Henrique Pereira Coutada Miranda

VASP Software GmbH

You can find the answer here:

https://www.vasp.at/wiki/index.php/Specific_hybrid_functionals

The POTCAR file is meant to be read-only by the user.

You should not change the LEXCH tag in the POTCAR!

Cite

Kapil Dhaka

University of Duisburg -Essen, Essen Germany

Dear Shilendra,

Tags you can use in INCAR

LHFCALC = .TRUE.

GGA = B3

AEXX = 0.2

AGGAX = 0.72

AGGAC = 0.81

ALDAC = 0.19

and replace LEXCH tag in POTCAR

LEXCH = B3

or you can try this link >

http://cms.mpi.univie.ac.at/wiki/index.php/Specific_hybrid_functionals

Cite

3 Recommendations

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Kapil Dhaka

University of Duisburg -Essen, Essen Germany

Dear Shilendra,

Tags you can use in INCAR

LHFCALC = .TRUE.

GGA = B3

AEXX = 0.2

AGGAX = 0.72

AGGAC = 0.81

ALDAC = 0.19

and replace LEXCH tag in POTCAR

LEXCH = B3

or you can try this link >

http://cms.mpi.univie.ac.at/wiki/index.php/Specific_hybrid_functionals

Cite

3 Recommendations

Shilendra Kumar Sharma

Indian Institute of Technology Kanpur

Thank You Kapil !

I was not replacing LEXCH=B3 in POTCAR. Therefore I think it was showing warning and error. Now I will try this.

Cite

Abdul Jalil

University of Science and Technology of China

Dear All

I want to calculate the current voltage characteristic using VASP ,please suggest solution ,In the reference paper the IV characteristics are calculated using B3LYP functional ,Is only this functional is sufficient for the calculation of current voltage?

Cite

Jiapeng Liu

The Hong Kong University of Science and Technology

Hi Kapil Dhaka,

I have a question on whether should modify the LEXCH tag in POTCAR. I tried with the example provided by vasp website, https://cms.mpi.univie.ac.at/wiki/index.php/NiO_LSDA%2BU. At first I tried with PBE, and then with GGA=B3 without any change in POTCAR. The energy from PBE is about -10.80eV, and from B3 is about -11.79ev. As we can see that the energy are very similar only except that there will be a warning when running GGA=B3 without change LEXCH to B3. Next, I changed LEXCH=B3, but the energy is totally different, it is -23.86eV. So I am wondering which is correct for using B3 functional?

Cite

I would like to use a hybrid functional b3pw91. Could anyone suggest how we can use this in INCAR and POTCAR files?

Cite

Henrique Pereira Coutada Miranda

VASP Software GmbH

You can find the answer here:

https://www.vasp.at/wiki/index.php/Specific_hybrid_functionals

The POTCAR file is meant to be read-only by the user.

You should not change the LEXCH tag in the POTCAR!

Cite

B3LYP in VASP

Discussion

Be the first to reply

Asked 31st Jan, 2020

Ki Chul Kim

While I looked through a set of commands which has to be included for each of hybrid functionals, I found some weird information.

VASP wiki site suggests us to use the following commands for PBE0 functional.

LHFCALC = .TRUE.

AEXX=0.25, AGGAX=0.75, AGGAC=1.0 and ALDAC=1.0

GGA = PE

Most of other hybrid functionals (HSE03, HSE06) are also suggested to use AGGAC=1.0 and ALDAC=1.0.

I could guess from this information (AGGAC=1.0; ALDAC=1.0) that AGGAC means just a gradient correction itself introduced to LDA.

Therefore, in my opinion, GGA (AGGAC=1.0 and ALDAC=1.0) contains the contributions of both the electron density and the gradient of the electron density to the correlation energy.

In contrast, AGGAC=1.0 and ALDAC=0.0 indicates the contribution of the electron density gradient only to the correlation energy.

I think that this is the main reason why VASP wiki suggest AGGAC=1.0 and ALDAC=1.0 instead of AGGAC=1.0 and ALDAC=0.0.

However, my understanding constructed on the basis of the afore-mentioned information has been messed up due to the commands for B3LYP.

VASP wiki site suggests us to use the following commands for B3LYP functional.

I have no idea of why the site suggests ALDAC=0.19 instead of ALDAC=1.0, although B3LYP uses the combination of the purely electron density-based correlation energy (LDA) of 19% and the gradient-corrected LDA correlation energy (GGA) of 81% by definition.

I think AGGAC=0.81 and ALDAC=0.19 means LDA of 19% and just gradient correction of 81%.

How can we calculate the absorption spectra by vasp?

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18 answers

Asked 28th Jan, 2016

Dft Learner

How can we calculate the absorption spectra by vasp? Please recommend some literature for better understanding of absorption spectra and its relation with band gap/electron transition.

Is there any solution for "LAPACK: Routine ZPOTRF failed" and "call to ZHEGV failed"?

Question

36 answers

Asked 8th May, 2015

Liaoyuan Wang

My simulation died and received many following failure or Warning message. Any suggestion will be highly appreciated.

********************Error message or Warning message ***********************

I noticed the error message show something periodically. (Pay attention to the last digit number. it is from 1 to 99, and following 5 **, and then count from 1 again,."

WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1

....

WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 99

WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 **

LAPACK: Routine ZPOTRF failed! 1 1 1

LAPACK: Routine ZPOTRF failed!

LAPACK: Routine ZPOTRF failed! 1 1 1

LAPACK: Routine ZPOTRF failed!

LAPACK: Routine ZPOTRF failed! 1 1 1

LAPACK: Routine ZPOTRF failed!

LAPACK: Routine ZPOTRF failed! 1 1 1

LAPACK: Routine ZPOTRF failed!

LAPACK: Routine ZPOTRF failed! 1 1 1

*********************************** INCAR **************************************

System = Al47CrO72

!Basic setting

ISTART = 0 ! How to start. 0: NEW; 1: CONT; 2 SAMECUT

ISMEAR = 0 ! -4:tet, -1:Fermi, 0: Gaussian.

SIGMA = 0.05 ! Broadening in eV of smearing method.dft=0.1

PREC = Accurate ! low, medium, normal are other options. Use suitable one.

ENCUT = 520 eV ! Kinetic cutoff of plane wave. ENCUT=max(ENMAX*(1+30%)).

ISPIN =2

MAXMIX = 40

!Extended setting

EDIFF = 1.0E-5 ! Enegy difference covergence limit for electronic optimization.org=1.E-5

EDIFFG = -1.0E-2 ! Enegy difference covergence limit for ionic optimization.org=-1E-3

!ion opt. practicle setting SMASS=0.5-1 small POTIM=0.05-0.1

!Increase POTIM by 20% until relaxation runs diverge;

!fix POTIM to the largest value;

!try a set of different SMASS until convergence is fastest.

IBRION = 2 ! 0 for MD,1 org best(DISS)[POTIM,NFREE],2(CG)[POTIM] for diff rlx problems.

!IBRION=3(damped MD)[POTIM,SMASS].-1 use RMM-DIIS algorithm for ions.

NSW = 500 ! Total number of ionic steps.

ISIF = 3 ! 2 and 4 ionic, 7 volume and 3 both.

LREAL = Auto ! Projection on real space. use FALSE (default) for reciprocal space.

NPAR = 4 ! Best sqrt of NCPUs used. should be >= NCPUs/32.

ALGO = Fast ! default is Normal.

LCHARG = F ! No writting in CHG and CHGCAR files

LWAVE = F ! No writting in WAVECAR file

Workfunction from LOCPOT?

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19 answers

Asked 25th Mar, 2020

Vedanth Iyer

Does anyone know how to derive the work function from the LOCPOT file from vasp?

What is the solution for "Error EDDDAV: Call to ZHEGV failed. Returncode = 34 2 64" when I am running VASP??

Question

8 answers

Asked 22nd Jan, 2021

Chi-Shen Chen

Hi everyone,

I am doing a VASP calculation, and I encounter the error code "Error EDDDAV: Call to ZHEGV failed. Returncode = 34 2 64". I do not know how to solve it.

In the log file, it also mentioned that "The distance between some ions is very small". I have tried to increase the lengths of a-axis and b-axis and in the POSCAR. However, the message is still there.

My input files are in the attachments.

Thank you

How to perform Bader Charge Analysis steps from VASP output?

Question

19 answers

Asked 20th Jan, 2017

Shaira Narido

Hi,

I just want to verify if these are the correct steps to Bader Charge Analysis:

Steps:

1. Relax the system to a converged geometry.

2. Using the relaxed geometry, perform static calculation using the following tags:

LAECHG=.TRUE.

3. Sum the output charge files AECCAR0 AECCAR2 using the the chgsum.pl script. Output the sum to CHGCAR file.

4. Run the Bader charge analysis to CHGCAR output from step#3.

5. Check if converged and vary NGXF, NGYF, NGZF accordingly (Iterate from step#2 to step#5 until convergence is achieved.)

Question:

1. For step #2, do I need to set LASPH=.TRUE.? And should I just use the default ICHARG=0?

2. For step#3, what output value should I be checking to check for convergence?

Thanks,

Shaira

How can I calculate the DOS by using HSE06 in vasp?

Question

19 answers

Asked 19th Apr, 2016

Zahir Muhammad

Which parameters is necessary for HSE06 calculations; I tried the parameters given in VASP website but, it did't work maybe there is some important parameters I missing. Please, someone guide me about this how to calculate DOS and band structure using HSE06.

Thanks

Regard;

Zahir

How do you do RAMAN & IR for solids by using VASP?

Question

14 answers

Asked 12th Jan, 2015

Anji Babu Kapakayala

Dear friends,

I want to do Vibrational analysis and RAMAN calculations for solids using VASP.

Can anybody explain how to do it?

Thanks

anji

How to properly set hubbard parameter for a material if both transition elements and rare earth elements are present in VASP?

Question

6 answers

Asked 14th Nov, 2023

Saurabh Kumar Sen

Dear all,

I am doing relaxation calculation in VASP for a material BaLaMn2O6. I am confused for how to choose the DFT +U input for the calculation(Single point energy calculation , band structure ) .What should i choose LMAXMIX if i have to apply hubbard correction to both the rare earth elements(Y,Ce,Pr,Dy,etc) and the transition elements(Fe,Cr,Mn..) ? In vaspwiki it is mentioned that LMAXMIX is 4 for d-elements and 6 for f-elements.But I have both.here i am attachng the INCAR file .....

Global Parameters

ISTART = 1 (Read existing wavefunction; if there)

# ISPIN = 2 (Spin polarised DFT)

# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)

LREAL = Auto (Projection operators: automatic)

ENCUT = 600 (Cut-off energy for plane wave basis set, in eV)

PREC = High (Precision level)

LWAVE = .TRUE. (Write WAVECAR or not)

LCHARG = .TRUE. (Write CHGCAR or not)

ADDGRID= .TRUE. (Increase grid; helps GGA convergence)

# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)

# LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not)

# NELECT = (No. of electrons: charged cells; be careful)

# LPLANE = .TRUE. (Real space distribution; supercells)

# NPAR = 4 (Max is no. nodes; don't set for hybrids)

# NWRITE = 2 (Medium-level output)

# KPAR = 2 (Divides k-grid into separate groups)

# NGX = 500 (FFT grid mesh density for nice charge/potential plots)

# NGY = 500 (FFT grid mesh density for nice charge/potential plots)

# NGZ = 500 (FFT grid mesh density for nice charge/potential plots)

EDIFF = 1.0E-06

ALGO=Fast

Lattice Relaxation

NSW = 55 (number of ionic steps. Make it odd.)

ISMEAR = 0 (gaussian smearing method )

SIGMA = 0.05 (please check the width of the smearing)

IBRION = 2 (Algorithm: 0-MD; 1-Quasi-New; 2-CG)

ISIF = 2 (optimize atomic coordinates and lattice parameters)

EDIFFG = -1.0E-03 (Ionic convergence; eV/AA)

PREC = High (Precision level)

LDAU = True #switches on DFT+U

LDAUJ = 0 0 0 0 # J values (For LDAUTYPE=2 , Ueff = U-J)

LDAUL = 3 -1 2 -1 #l-quantum number (-1 : no U,

LDAUPRINT = 1 # 0:silent, 1: write occupancy matrix to OUTCA,

LDAUTYPE = 2 #The simplified approach to the DFT+U , introduced by Dudarev et al.

LDAUU = 4.0 0 3.0 0 # for La :4.0 , Ba:0 , Mn:3.0, O:0 ( U values in eV)

LMAXMIX = 6 # 4 for d-electrons, 6 for f-electrons

LASPH = .TRUE.

and the POSCAR file too..

generated by phonopy

1.0

3.9178000000000002 0.0000000000000000 0.0000000000000000

0.0000000000000000 3.9178000000000002 0.0000000000000000

0.0000000000000000 0.0000000000000000 7.8070000000000004

La Ba Mn O

1 1 2 6

Direct

0.0000000000000000 0.0000000000000000 0.0000000000000000

0.0000000000000000 0.0000000000000000 0.5000000000000000

0.5000000000000000 0.5000000000000000 0.7548999999999999

0.5000000000000000 0.5000000000000000 0.2451000000000001

0.5000000000000000 0.5000000000000000 0.0000000000000000

0.0000000000000000 0.5000000000000000 0.7626999999999999

0.5000000000000000 0.0000000000000000 0.7626999999999999

0.0000000000000000 0.5000000000000000 0.2373000000000001

0.5000000000000000 0.0000000000000000 0.2373000000000001

0.5000000000000000 0.5000000000000000 0.5000000000000000

Sorry if the Post is lengthy , It's just for elaboration of my doubt. Any suggestion is highly appreciated. Thank You !!

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