Energy vs Lattice constant: .EvsLC file not generating

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Energy vs Lattice constant: .EvsLC file not generating

Date: 2024/04/10 10:28
Name: Vipin Kumar: Dear OpenMX developers and Users,
I tried to run the Energy vs lattice constant for 2D SnO2. after finishing the calculation it does not generate .EvsLc file.

Following is the .dat file:

DATA.PATH /home/msrc/OPEN/openmx3.9/DFT_DATA19
System.CurrrentDirectory ./
System.Name SnO2-EvsLc
level.of.stdout 1
level.of.fileout 1

Species.Number 2
<Definition.of.Atomic.Species
O O6.0-s2p2d1 O_PBE19
Sn Sn7.0-s3p2d2 Sn_PBE19
Definition.of.Atomic.Species>

Atoms.Number 3
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
1 Sn 0.6666670 0.6666670 0.5000000 7.0 7.0
2 O 0.0000000 0.0000000 0.5459040 3.0 3.0
3 O 0.3333330 0.3333330 0.4540960 3.0 3.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
3.2242000 0.0000000 0.0000000
1.6120995 2.7922394 0.0000000
0.0000000 0.0000000 22.0306900
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.SpinPolarization off
scf.ElectronicTemperature 300.0
scf.energycutoff 220.0
scf.maxIter 100
scf.EigenvalueSolver band
scf.Kgrid 6 6 1
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.001
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.10
scf.Mixing.History 30
scf.Mixing.StartPulay 30
scf.criterion 1.0e-6

MD.Type EvsLC
MD.EvsLC.Step 0.5
MD.EvsLC.flag 1 1 1
#MD.Opt.criterion 0.0003 # default=0.0003 (Hartree/Bohr)
#MD.Opt.DIIS.History 3 # default=3
#MD.Opt.StartDIIS 40 # default=5
#MD.Opt.EveryDIIS 200 # default=200
MD.maxIter 100 # default=1

Dos.fileout off
Dos.Erange -25.0 20.0
Dos.Kgrid 10 10 2

Band.dispersion off
Band.Nkpath 3
<Band.kpath
30 0.000000 0.000000 0.000000 0.500000 -0.000000 0.000000 G M
17 0.500000 -0.000000 0.000000 0.333333 -0.333333 0.000000 M K
34 0.333333 -0.333333 0.000000 0.000000 0.000000 0.000000 K G
Band.kpath>

Any suggestion would be highly appreciated.
Regards,
Vipin

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Re: Energy vs Lattice constant: .EvsLC file not generating ( No.1 )

Date: 2024/04/10 19:20
Name: Yung-Ting Lee

Dear Vipin,

Following your "SnO2" input data, *.EvsLc file can be generated in my computer (Ubuntu 22.04 OS).
At each step, the "*.EvsLc" file will record lattice constants and corresponding energy.

Best regards,
Y.-T. Lee

Re: Energy vs Lattice constant: .EvsLC file not generating ( No.2 )

Date: 2024/04/10 19:51
Name: Vipin Kumar

Dear Lee,
Thank you very much for quick reply. However, I also ran with other material the problem is same. It is not generating .EvsLc file. What is the possible mistake in my case as I am not getting the .EvsLc file? I am not able to resolve it. Any suggestion from your side in this regard will be highly appreciated.
Thanks,
Vipin

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