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weird output in ".dat#"
Date: 2017/03/22 21:34
Name: Pui-Wai (Leo) Ma   <leo.ma@ukaea.uk>

Dear Prof. Ozak,


I am trying to run a job for vacancy in iron. Here is my input file.

#
# iron vacancy
#

#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Fe_vacancy_53atoms
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 2 # default=1 (0-2)
DATA.PATH /home/leoma/openmx3.8/DFT_DATA13
#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Fe Fe8.0S-s3p2d2 Fe_PBE13S
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 53
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates
1 Fe 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
2 Fe 0.0000000000000000 0.0000000000000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
3 Fe 0.0000000000000000 0.0000000000000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
4 Fe 0.0000000000000000 0.3333333330000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
5 Fe 0.0000000000000000 0.3333333330000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
6 Fe 0.0000000000000000 0.3333333330000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
7 Fe 0.0000000000000000 0.6666666670000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
8 Fe 0.0000000000000000 0.6666666670000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
9 Fe 0.0000000000000000 0.6666666670000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
10 Fe 0.3333333330000000 0.0000000000000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
11 Fe 0.3333333330000000 0.0000000000000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
12 Fe 0.3333333330000000 0.0000000000000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
13 Fe 0.3333333330000000 0.3333333330000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
14 Fe 0.3333333330000000 0.3333333330000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
15 Fe 0.3333333330000000 0.3333333330000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
16 Fe 0.3333333330000000 0.6666666670000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
17 Fe 0.3333333330000000 0.6666666670000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
18 Fe 0.3333333330000000 0.6666666670000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
19 Fe 0.6666666670000000 0.0000000000000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
20 Fe 0.6666666670000000 0.0000000000000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
21 Fe 0.6666666670000000 0.0000000000000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
22 Fe 0.6666666670000000 0.3333333330000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
23 Fe 0.6666666670000000 0.3333333330000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
24 Fe 0.6666666670000000 0.3333333330000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
25 Fe 0.6666666670000000 0.6666666670000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
26 Fe 0.6666666670000000 0.6666666670000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
27 Fe 0.6666666670000000 0.6666666670000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
28 Fe 0.1666666670000000 0.1666666670000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
29 Fe 0.1666666670000000 0.1666666670000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
30 Fe 0.1666666670000000 0.1666666670000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
31 Fe 0.1666666670000000 0.5000000000000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
32 Fe 0.1666666670000000 0.5000000000000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
33 Fe 0.1666666670000000 0.5000000000000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
34 Fe 0.1666666670000000 0.8333333330000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
35 Fe 0.1666666670000000 0.8333333330000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
36 Fe 0.1666666670000000 0.8333333330000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
37 Fe 0.5000000000000000 0.1666666670000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
38 Fe 0.5000000000000000 0.1666666670000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
39 Fe 0.5000000000000000 0.1666666670000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
40 Fe 0.5000000000000000 0.5000000000000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
41 Fe 0.5000000000000000 0.5000000000000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
42 Fe 0.5000000000000000 0.8333333330000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
43 Fe 0.5000000000000000 0.8333333330000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
44 Fe 0.5000000000000000 0.8333333330000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
45 Fe 0.8333333330000000 0.1666666670000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
46 Fe 0.8333333330000000 0.1666666670000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
47 Fe 0.8333333330000000 0.1666666670000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
48 Fe 0.8333333330000000 0.5000000000000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
49 Fe 0.8333333330000000 0.5000000000000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
50 Fe 0.8333333330000000 0.5000000000000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
51 Fe 0.8333333330000000 0.8333333330000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
52 Fe 0.8333333330000000 0.8333333330000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
53 Fe 0.8333333330000000 0.8333333330000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang

<Atoms.UnitVectors
8.55 0 0
0 8.55 0
0 0 8.55
Atoms.UnitVectors>

<MD.Fixed.Cell.Vectors
0 1 1
1 0 1
1 1 0
MD.Fixed.Cell.Vectors>

#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization On # On|Off|NC
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 400.0 # default=150 (Ry)
scf.maxIter 5000 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 7 7 7 # means n1 x n2 x n3
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 0.40 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.SpinOrbit.Coupling Off
scf.restart Off


#
# MD or Geometry Optimization
#

MD.Type RFC5 # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 7 # default=5
MD.maxIter 300 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)



scf.fixed.grid 0.00000000000000 0.00000000000000 0.00000000000000





After 1 iteration step, the output ".dat#" file is weird.


#
# iron vacancy
#

#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Fe_vacancy_53atoms
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 2 # default=1 (0-2)
DATA.PATH /home/leoma/openmx3.8/DFT_DATA13
#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Fe Fe8.0S-s3p2d2 Fe_PBE13S
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 53
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates
1 Fe 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
-0.00000000042803 -0.00000000073861 -0.000000002622652 Fe 0.0000000000000000 0.0000000000000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.00000000006486 -0.00000000130238 0.332955911898503 Fe 0.0000000000000000 0.0000000000000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
-0.00000000019445 -0.00000000118427 0.665841654054604 Fe 0.0000000000000000 0.3333333330000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
0.00000000040600 0.33292254583933 -0.000000000956255 Fe 0.0000000000000000 0.3333333330000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.00000000000622 0.33297495080908 0.332958269351846 Fe 0.0000000000000000 0.3333333330000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
-0.00000000019667 0.33297494886640 0.665839294918567 Fe 0.0000000000000000 0.6666666670000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
0.00000000049888 0.66587501871042 -0.000000000844168 Fe 0.0000000000000000 0.6666666670000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.00000000007818 0.66582261407405 0.332958269606009 Fe 0.0000000000000000 0.6666666670000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
-0.00000000013158 0.66582261574409 0.6658392943762510 Fe 0.3333333330000000 0.0000000000000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
0.33292255175528 -0.00000000113018 -0.0000000020637411 Fe 0.3333333330000000 0.0000000000000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.33297495487240 -0.00000000118521 0.3329582699354112 Fe 0.3333333330000000 0.0000000000000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
0.33297495428285 -0.00000000109312 0.6658392955884413 Fe 0.3333333330000000 0.3333333330000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
0.33289654676565 0.33289654230199 -0.0000000019886014 Fe 0.3333333330000000 0.3333333330000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.33324753213236 0.33324752751481 0.3332166667252415 Fe 0.3333333330000000 0.3333333330000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
0.33324753398788 0.33324752811324 0.6655808987075816 Fe 0.3333333330000000 0.6666666670000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
0.33289654688616 0.66590102253689 -0.0000000018901417 Fe 0.3333333330000000 0.6666666670000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.33324753177183 0.66555003736448 0.3332166664154918 Fe 0.3333333330000000 0.6666666670000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
0.33324753370175 0.66555003643570 0.6655808987190419 Fe 0.6666666670000000 0.0000000000000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
0.66587502226832 -0.00000000104204 -0.0000000023241920 Fe 0.6666666670000000 0.0000000000000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.66582261862557 -0.00000000109068 0.3329582695050721 Fe 0.6666666670000000 0.0000000000000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
0.66582261936673 -0.00000000101699 0.6658392961902222 Fe 0.6666666670000000 0.3333333330000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
0.66590102635877 0.33289654115321 -0.0000000021549723 Fe 0.6666666670000000 0.3333333330000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.66555004112899 0.33324752774120 0.3332166674832824 Fe 0.6666666670000000 0.3333333330000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
0.66555003938330 0.33324752820444 0.6655808980624325 Fe 0.6666666670000000 0.6666666670000000 0.0000000000000000 8.0000000000000000 6.0000000000000000
0.66590102597596 0.66590102344861 -0.0000000020565726 Fe 0.6666666670000000 0.6666666670000000 0.3333333330000000 8.0000000000000000 6.0000000000000000
0.66555004129591 0.66555003695285 0.3332166673071927 Fe 0.6666666670000000 0.6666666670000000 0.6666666670000000 8.0000000000000000 6.0000000000000000
0.66555003948719 0.66555003616654 0.6655808979634028 Fe 0.1666666670000000 0.1666666670000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.16637474407218 0.16637474223364 0.1663915213032429 Fe 0.1666666670000000 0.1666666670000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
0.16651286669272 0.16651286629383 0.4993987823831130 Fe 0.1666666670000000 0.1666666670000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.16637474506205 0.16637474232741 0.8324060414541031 Fe 0.1666666670000000 0.5000000000000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.16648436973838 0.49939878248320 0.1664793098050332 Fe 0.1666666670000000 0.5000000000000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
0.16621244374156 0.49939878229656 0.4993987820990333 Fe 0.1666666670000000 0.5000000000000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.16648436869529 0.49939878224390 0.8323182532678734 Fe 0.1666666670000000 0.8333333330000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.16637474380288 0.83242282083703 0.1663915212229435 Fe 0.1666666670000000 0.8333333330000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
0.16651286673485 0.83228469708632 0.4993987821267236 Fe 0.1666666670000000 0.8333333330000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.16637474470056 0.83242282071536 0.8324060414857937 Fe 0.5000000000000000 0.1666666670000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.49939878687608 0.16648436822715 0.1664793079006638 Fe 0.5000000000000000 0.1666666670000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
0.49939878701284 0.16621244213594 0.4993987832892139 Fe 0.5000000000000000 0.1666666670000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.49939878684860 0.16648436640909 0.8323182540726940 Fe 0.5000000000000000 0.5000000000000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.49939878649988 0.49939878213581 0.1662225626438441 Fe 0.5000000000000000 0.5000000000000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.49939878674064 0.49939878182090 0.8325750002601342 Fe 0.5000000000000000 0.8333333330000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.49939878672235 0.83231319536546 0.1664793080761143 Fe 0.5000000000000000 0.8333333330000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
0.49939878674539 0.83258512087541 0.4993987829785744 Fe 0.5000000000000000 0.8333333330000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.49939878670812 0.83231319709962 0.8323182538302645 Fe 0.8333333330000000 0.1666666670000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.83242282933870 0.16637474201966 0.1663915214228446 Fe 0.8333333330000000 0.1666666670000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
0.83228470630070 0.16651286517861 0.4993987823783847 Fe 0.8333333330000000 0.1666666670000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.83242282805158 0.16637474228240 0.8324060410523548 Fe 0.8333333330000000 0.5000000000000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.83231320363941 0.49939878232080 0.1664793088132449 Fe 0.8333333330000000 0.5000000000000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
0.83258513051053 0.49939878204277 0.4993987823503850 Fe 0.8333333330000000 0.5000000000000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.83231320442173 0.49939878208054 0.8323182539684951 Fe 0.8333333330000000 0.8333333330000000 0.1666666670000000 8.0000000000000000 6.0000000000000000
0.83242282958139 0.83242282104822 0.1663915212119252 Fe 0.8333333330000000 0.8333333330000000 0.5000000000000000 8.0000000000000000 6.0000000000000000
0.83228470619110 0.83228469813133 0.4993987821391953 Fe 0.8333333330000000 0.8333333330000000 0.8333333330000000 8.0000000000000000 6.0000000000000000
0.83242282835831 0.83242282067447 0.83240604118547Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit AU

<Atoms.UnitVectors
16.137729409287616 -0.000000001928779 -0.000000001409181
-0.000000001928779 16.137729253124292 -0.000000002889246
-0.000000001409181 -0.000000002889246 16.137729248843815
Atoms.UnitVectors>

<MD.Fixed.Cell.Vectors
0 1 1
1 0 1
1 1 0
MD.Fixed.Cell.Vectors>

#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization On # On|Off|NC
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 400.0 # default=150 (Ry)
scf.maxIter 5000 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 7 7 7 # means n1 x n2 x n3
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 0.40 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
scf.SpinOrbit.Coupling Off
scf.restart on


#
# MD or Geometry Optimization
#

MD.Type RFC5 # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 7 # default=5
MD.maxIter 300 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)



scf.fixed.grid 0.00000000000000 0.00000000000000 0.00000000000000




MD.Current.Iter 1



The text within <Atoms.SpeciesAndCoordinates> is weird.

Best regards,
Leo Ma



Dr. Pui-Wai (Leo) Ma
Senior Scientist
Culham Centre for Fusion Energy (CCFE)
Abingdon, Oxfordshire OX14 3DB, UK
Tel. +44 (0)1235 465194
Fax. +44 (0)1235 466435
email: leo.ma@ukaea.uk





メンテ
Page: [1]

Re: weird output in ".dat#" ( No.1 )
Date: 2017/03/23 17:33
Name: T. Ozaki

Hi,

A tab which is invisible should not be included in an input file.
Your problem might be the case.

Regards,

TO
メンテ
Re: weird output in ".dat#" ( No.2 )
Date: 2017/03/23 19:59
Name: Pui-Wai (Leo) Ma  <leo.ma@ukaea.uk>

Dear Prof. Ozaki,

Thank you very much. You are correct. It resolved the issue.

Best regards,
Leo Ma
メンテ
Re: weird output in ".dat#" ( No.3 )
Date: 2017/03/24 22:40
Name: Kylin

Dear TO

I also discovered the similar problem for dat file. To my point of view, we should make the software more convenient to use and add more Fool-proofing steps to avoid the potential error.

Currently I am reviewing the code of openmx and would like to make some contribution to openmx. But now I just want to modify the input of openmx and make it more convenient to use and allow the read of extra atom coordinate file. But how could I send the modified code to you? Actually I prefer to do it in github, maybe you could setup a github project? which would be benefit for everyone who want to contribute their effort to openmx


Cheers
Kylin

メンテ
Re: weird output in ".dat#" ( No.4 )
Date: 2017/03/25 00:19
Name: Artem Pulkin

" ... would like to make some contribution to openmx. But now I just want to modify the input of openmx and make it more convenient to use and allow the read of extra atom coordinate file."

I do not think that modifying input-file format is the best contribution you could make since the software exists for about 15 years and people will not be happy to throw away their old input files. Reading coordinates from another file is an option but you should be aware of the fact that OpenMX not only READS input files but also WRITES them (i.e. restart input file). It will take quite a while for you to go through the code and make the explicit coordinates section optional.

Otherwise I am also frustrated by the fact physicists inventing their own formats, input and output. OpenMX is far from being worst in this matter (VASP is the worst thing I encountered), however, I am really looking forward to people stopping this practice and sticking to existing file formats such as json (invented around 2000) and xml (1996). This is, of course, a matter of discussion in the scientific (physics, chemistry) community, however, if you go to IT guys and say that they have to learn your input file format to use your code they will probably laugh at you.
メンテ
Re: weird output in ".dat#" ( No.5 )
Date: 2017/03/26 18:20
Name: T. Ozaki

Dear Kylin,

If you want to transform the format of input files from another to that of OpenMX,
it would be easy to develop a pre-processing code. I wonder that there are a lot of
such small codes (e.g., VASP to QE and vice versa).

Regards,

TO
メンテ
Re: weird output in ".dat#" ( No.6 )
Date: 2017/03/26 23:53
Name: Kylin

Dear Artem Pulkin

I known the backward-capability is important. But I didn't intended to modify the format of input-file, just how openMX deal with the input-file. I hope it could do it more smartly. Even if we change the format of input file, we could also publish some convert tools to update older version of input file.

As for this post, the fault would be attributed to openMX. I didn't hope that after the simulation, the openMX tells us that the generated ".dat#" file was wrong. I think if the input-file contains any error (invisible tab "\t" in the current post), openMX should inform it in advance!!!.

Also, I think the invisible tab would not be problem for other simulation code, as least writen by C/C++. Thus openMX's Input part still exits some space for further improvement. Of course, that improvement would not change the calculation efficiency or results but just make people (at least me or other novice) more comfortable and convenient.

As for the format of input file, I known there is an organization openkim.org trying to unify them and want to allow the same model to be calculated by different code. But still not many people want to use it, everyone still did by their own style.

Cheers

Kylin
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