 Re: add_gcube.c ( No.1 ) |
- Date: 2018/05/01 06:30
- Name: Chi-Cheng Lee <cclee.physics@gmail.com>
- Dear Riemann,
By my intuition, something is wrong with the input cube files since there should be no "eigenvalue" in the cube format.
Could you first check whether you have normal output in the cube files for caseA.cube and caseB.cube
when you ran add_cube caseA.cube caseB.cube caseC.cube?
Cheers,
Chi-Cheng
|
| Re: add_gcube.c ( No.2 ) |
- Date: 2018/05/01 12:14
- Name: Riemann <riemann.derakhshan@gmail.com>
- Dear Chi-Cheng Lee,
Many thanks for your time. Herewith I've attached the topmost lines of the A.cube file, BTW, the mentioned cube file is produced by OpenMX-3.8 itself with the input files which also attached in below.
Bests,
Riemann
======================= A.cube =============================================
Absolute eigenvalue= 0.3873845 (Hartree) Relative eigenvalue= 0.5426405 (Hartree)
Chemical Potential=-0.1552559 (Hartree)
2 0.000000 0.000000 0.000000
18 0.222159 -0.128264 0.000000
18 0.000000 0.256527 0.000000
168 0.000000 0.000000 0.224967
6 -0.000000 1.332956 2.308747 0.000000
6 0.000000 2.665912 -0.000000 0.000000
-9.058E-05 -8.983E-05 -8.765E-05 -8.420E-05 -7.970E-05 -7.444E-05
-6.876E-05 -6.295E-05 -5.729E-05 -5.197E-05 -4.717E-05 -4.162E-05
-3.585E-05 -3.054E-05 -2.581E-05 -2.150E-05 -1.763E-05 -1.422E-05
-1.116E-05 -8.400E-06 -6.037E-06 -4.040E-06 -2.124E-06 -2.528E-07
0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00
=================================================================================
============================== symGra.dat ======================================
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Gra
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
DATA.PATH /home/DFT/openmx3.8/DFT_DATA13
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_CA13
C1 C6.0-s1p1 C_CA13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 C 0.333333333 -0.333333333 0.0000000000 2 2 0 0 0 0 0 off
2 C -0.333333333 0.333333333 0.0000000000 2 2 0 0 0 0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
2.1161095828515917 -1.2217364373220367 0.0000000000000000
0.0000000000000000 2.4434728746440735 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.0000000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.SpinOrbit.Coupling off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 10 10 1 # means 4x4x4
scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 8 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstevx
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
MD.maxIter 200 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 2.0e-4 # default=1.0e-4 (Hartree/bohr)
#
# MO output
#
MO.fileout on # on|off, default=off
num.HOMOs 4 # default=1
num.LUMOs 4 # default=1
MO.Nkpoint 1
<MO.kpoint
0.3333333333333 0.3333333333333 0.0
MO.kpoint>
#
# Band structure
#
Band.dispersion on # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 3
<Band.kpath
60 0.3333333333333 0.3333333333333 0.0 0.0 0.0 0.0 K G
60 0.0 0.0 0.0 0.5 0.0 0.0 G X
60 0.5 0.0 0.0 0.3333333333333 0.3333333333333 0.0 X K
Band.kpath>
scf.fixed.grid 0.000000000000 0.000000000000 0.000000000000
 |
| Re: add_gcube.c ( No.3 ) |
- Date: 2018/05/01 13:33
- Name: Chi-Cheng Lee <cclee.physics@gmail.com>
- Dear Riemann,
Oh, I see. Maybe it is easier that you just keep the first words in your
first and second lines, such as
absolute
chemical.
I think the code will read only one word per line (for your first and second lines).
The words after Absolute and Chemical will confuse the code.
And you can easily check the sum by reading the output file with this option.
Regards,
Chi-Cheng
|
| Re: add_gcube.c ( No.4 ) |
- Date: 2018/05/02 01:31
- Name: Naoya Yamaguchi
- Dear Riemann,
I guess that "A.cube" is about LUMO.
"add_gcube" and "diff_gcube" are not be available for LUMO or HOMO without modification.
Besides the above solution, I leave an example of modifying "add_gcube.c" and "diff_gcube.c" so that cube files about LUMO or HOMO can be readable without erasing the strings in the first two lines in "A.cube" except the first column's one.
Lines 64, 65
fscanf(fp1,"%s",ctmp); -> fgets(ctmp, sizeof(ctmp), fp1);
fscanf(fp1,"%s",ctmp); -> fgets(ctmp, sizeof(ctmp), fp1);
Lines 120, 121
fscanf(fp2,"%s",ctmp); -> fgets(ctmp, sizeof(ctmp), fp2);
fscanf(fp2,"%s",ctmp); -> fgets(ctmp, sizeof(ctmp), fp2);
Lines 256, 257
fprintf(fp1,"%s\n",ctmp); -> fprintf(fp1,"%s",ctmp);
fprintf(fp1,"%s\n",ctmp); -> fprintf(fp1,"%s",ctmp);
Regards,
Naoya Yamaguchi
|
| Re: add_gcube.c ( No.5 ) |
- Date: 2018/05/01 16:48
- Name: Riemann
- Dear Naoya Yamaguchi,
Thank you so much for your great help about modification of add(diff)_gcube files.
Bests,
Riemann
|
|
This thread is locked.Only browsing is available.
add_gcube.c