Top Page > Browsing
There is an error in the electron transport calculation
Date: 2021/07/21 18:31
Name: Zhipeng Huang   <202021001449@smail.xtu.edu.cn>

Dear OpenMX developers.
Hi, I have a trouble.
I did the NEGF calculation, and there was an error near the end of the calculation.
The error reporting process is as follows:
Eigenchannel calculation finished
They are written in plottable files .
File index : negf-chain. tranec#k #E_ #spin_ #branch_ n .cube( .bin )
negf-chain. tranec#k #E #spin_ #branch_ i.cube( .bin)
/negf-chain. tranec0 00_ 0_ r.cube
. /negf-chain.traneco 0 0 0_ i.cube
. /negf-chain. tranecO 0 0 1 r。cube
, /negf-chain. tranec0 0 0 1 i.cube
. /negf-chain. tranecO 0 0 2 r。cube
,/negf-chain. tranec0_ 0_ 0 2 i.cube
. /negf-chain. tranecO 0 0 3_ r。cube
. /negf -chain. tranec0 0 0 3_ i. cube
. /negf-chain. tranecO 0 0 4 r。cube
。/negf -chain. tranecO 0 0 4 i.cube
=BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=RANK 0 PID 74450 RUNNING AT nodel
=KILLED BY SIGNAL: 11 (Segmentation fault )
=BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=RANK 1 PID 74451 RUNNING AT nodel
=KILLED BY SIGNAL: 11 (Segmentation fault )
=BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=RANK 2 PID 74452 RUNNING AT node1
=KILLED BY SIGNAL: 11(Segmentation fault)
...I can't wait for your help. Thank you!
Best regards,
Zhipeng Huang.
メンテ
Page: [1]

Re: There is an error in the electron transport calculation ( No.1 )
Date: 2021/07/27 16:43
Name: Zhipeng Huang  <202021001449@smail.xtu.edu.cn>

Can you please tell me why?
メンテ
Re: There is an error in the electron transport calculation ( No.2 )
Date: 2021/07/27 16:48
Name: Bin  <1016081206@qq.com>

Hello
I have the same problem, does anyone know how to solve it?

Best regards

Bin
メンテ
Re: There is an error in the electron transport calculation ( No.3 )
Date: 2021/07/27 18:17
Name: Naoya Yamaguchi

Hi,

Have you applied the patch (Ver. 3.9.2)?
Ver. 3.9 without patches may fail to calculate the test case of the chain.
You can find a number of the installed version at the beginning of the standard output.

Regards,
Naoya Yamaguchi
メンテ
Re: There is an error in the electron transport calculation ( No.4 )
Date: 2021/07/27 23:35
Name: Zhipeng Huang  <202021001449@smail.xtu.edu.cn>

Hi,

Thank you for your reply.

I am using version 3.8 without a patch. Version 3.9 was previously installed, but failed when testing the electron transport calculations.
I'm also very concerned about the fact that when I calculate the transmission spectrum, I draw a picture that has a lot of spikes or waves rather than terraces.How should I set some parameters of NEGF calculation to adjust.

Regards,
Zhipeng Huang
メンテ
Re: There is an error in the electron transport calculation ( No.5 )
Date: 2021/07/28 01:56
Name: Naoya Yamaguchi

Dear Zhipeng Huang,

I can't say anything unless you provide a case.
Generally, you can check the SCF convergence in "Step 1" and "Step 2" in http://www.openmx-square.org/openmx_man3.8/node113.html
If the convergence is not obtained enough, spikes or waves may appear.

Regards,
Naoya Yamaguchi
メンテ
Re: There is an error in the electron transport calculation ( No.6 )
Date: 2021/07/28 22:23
Name: T. Ozaki

Hi,

If possible, could you show us your input files of lead and NEGF calculations
so that we can trace the calculation?

Regards,

TO
メンテ
Re: There is an error in the electron transport calculation ( No.7 )
Date: 2021/11/09 17:03
Name: Zhipeng Huang  <202021001449@smail.xtu.edu.cn>

Hi
Thank you for your reply.
there are my input files
#
# File Name
#

iystem.CurrrentDirectory ./ # default=./
System.Name lead-r-5-0
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)

NEGF.output_hks on
NEGF.filename.hks lead-r-5-0.hks

#
# Definition of Atomic Species
#
DATA.PATH /public/home/st3/hzp/openmx/DFT_DATA19
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE19
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 40
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 1.4103360 10.4360311 14.9998800 2.0 2.0
2 C 2.8182931 10.4360311 14.9998800 2.0 2.0
3 C 3.5404531 11.4561513 15.7413200 2.0 2.0
4 C 0.6881760 11.4561513 15.7413200 2.0 2.0
5 C 1.4103360 11.8458041 16.9405600 2.0 2.0
6 C 2.8182931 11.8458041 16.9405600 2.0 2.0
7 C 3.5404531 11.4561513 18.1400800 2.0 2.0
8 C 0.6881760 11.4561513 18.1400800 2.0 2.0
9 C 1.4103360 10.4360311 18.8812400 2.0 2.0
10 C 2.8182931 10.4360311 18.8812400 2.0 2.0
11 C 3.5404531 9.1748968 18.8812400 2.0 2.0
12 C 0.6881760 9.1748968 18.8812400 2.0 2.0
13 C 1.4103360 8.1545771 18.1400800 2.0 2.0
14 C 2.8182931 8.1545771 18.1400800 2.0 2.0
15 C 3.5401133 7.7651238 16.9405600 2.0 2.0
16 C 0.6881760 7.7651238 16.9405600 2.0 2.0
17 C 1.4103360 8.1545771 15.7413200 2.0 2.0
18 C 2.8182931 8.1545771 15.7413200 2.0 2.0
19 C 3.5401133 9.1748968 14.9998800 2.0 2.0
20 C 0.6881760 9.1748968 14.9998800 2.0 2.0
21 C 5.6583360 10.4360311 14.9998800 2.0 2.0
22 C 7.0662931 10.4360311 14.9998800 2.0 2.0
23 C 7.7884531 11.4561513 15.7413200 2.0 2.0
24 C 4.9361760 11.4561513 15.7413200 2.0 2.0
25 C 5.6583360 11.8458041 16.9405600 2.0 2.0
26 C 7.0662931 11.8458041 16.9405600 2.0 2.0
27 C 7.7884531 11.4561513 18.1400800 2.0 2.0
28 C 4.9361760 11.4561513 18.1400800 2.0 2.0
29 C 5.6583360 10.4360311 18.8812400 2.0 2.0
30 C 7.0662931 10.4360311 18.8812400 2.0 2.0
31 C 7.7884531 9.1748968 18.8812400 2.0 2.0
32 C 4.9361760 9.1748968 18.8812400 2.0 2.0
33 C 5.6583360 8.1545771 18.1400800 2.0 2.0
34 C 7.0662931 8.1545771 18.1400800 2.0 2.0
35 C 7.7881133 7.7651238 16.9405600 2.0 2.0
36 C 4.9361760 7.7651238 16.9405600 2.0 2.0
37 C 5.6583360 8.1545771 15.7413200 2.0 2.0
38 C 7.0662931 8.1545771 15.7413200 2.0 2.0
39 C 7.7881133 9.1748968 14.9998800 2.0 2.0
40 C 4.9361760 9.1748968 14.9998800 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
8.49600000000000 0.00000000000000 0.00000000000000
0.00000000000000 19.9515000000000 0.00000000000000
0.00000000000000 0.00000000000000 28.000000000000000
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 200 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.020 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 6 # default=3
MD.Opt.StartDIIS 7 # default=5
MD.Opt.EveryDIIS 6 # default=10
MD.maxIter 200 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)


#
# Band dispersion
#

Band.dispersion off # on|off, default=off
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 1
<Band.kpath
20 0.0 0.0 0.0 0.5 0.0 0.0 G X
Band.kpath>


#
# DOS and PDOS
#

Dos.fileout off # on|off, default=off
Dos.Erange -15.0 25.0 # default = -20 20
Dos.Kgrid 300 300 1 # default = Kgrid1 Kgrid2 Kgrid3

DosGauss.fileout off
DosGauss.Num.Mesh 4000
DosGauss.Width 0.01
#######################################################################################

[st3@admin 5-0x8]$ cat NEGF-5-0.dat
#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name negf-5-0
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)


NEGF.filename.hks.l lead-l-5-0.hks
NEGF.filename.hks.r lead-r-5-0.hks

NEGF.Num.Poles 150 # defalut=150
NEGF.scf.Kgrid 1 1 # defalut=1 1

NEGF.bias.voltage 0.0 # default=0.0 (eV)
NEGF.bias.neq.im.energy 0.01 # default=0.01 (eV)
NEGF.bias.neq.energy.step 0.02 # default=0.02 (eV)

Dos.fileout off # on|off, default=off
NEGF.Dos.energyrange -25.0 25.0 5.0e-3 #default=-10.0 10.0 5.0e-3 (eV)
NEGF.Dos.energy.div 200 # default=200
NEGF.Dos.Kgrid 600 1 # default=1 1
NEGF.SCF.Iter.Band 20

#
# Transmission & Eigen Channel
#

NEGF.tran.Analysis on # default on
NEGF.tran.energydiv 200 # default=200
NEGF.tran.energyrange -20.0 20.0 1.0e-3 # default=-10.0 10.0 1.0e-3 (eV)
NEGF.tran.Kgrid 1 1 # default= 1 1
NEGF.tran.Channel on # default on
NEGF.Channel.Nkpoint 1 # default=1
<NEGF.Channel.kpoint
0.0 0.0
NEGF.Channel.kpoint>
# default 0.0 0.0
NEGF.Channel.Nenergy 1 # default=1
<NEGF.Channel.energy
0.0
NEGF.Channel.energy>
# default 0.0
NEGF.Channel.Num 5 # defualt=5(for collinear), 10(for Non-collinear)


#
# Definition of Atomic Species
#
DATA.PATH /public/home/st3/hzp/openmx/DFT_DATA19
Species.Number 1
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_PBE19
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 80
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 9.9063360 10.4360311 14.9998800 2.0 2.0
2 C 11.3142931 10.4360311 14.9998800 2.0 2.0
3 C 12.0364531 11.4561513 15.7413200 2.0 2.0
4 C 9.1841760 11.4561513 15.7413200 2.0 2.0
5 C 9.9063360 11.8458041 16.9405600 2.0 2.0
6 C 11.3142931 11.8458041 16.9405600 2.0 2.0
7 C 12.0364531 11.4561513 18.1400800 2.0 2.0
8 C 9.1841760 11.4561513 18.1400800 2.0 2.0
9 C 9.9063360 10.4360311 18.8812400 2.0 2.0
10 C 11.3142931 10.4360311 18.8812400 2.0 2.0
11 C 12.0364531 9.1748968 18.8812400 2.0 2.0
12 C 9.1841760 9.1748968 18.8812400 2.0 2.0
13 C 9.9063360 8.1545771 18.1400800 2.0 2.0
14 C 11.3142931 8.1545771 18.1400800 2.0 2.0
15 C 12.0361133 7.7651238 16.9405600 2.0 2.0
16 C 9.1841760 7.7651238 16.9405600 2.0 2.0
17 C 9.9063360 8.1545771 15.7413200 2.0 2.0
18 C 11.3142931 8.1545771 15.7413200 2.0 2.0
19 C 12.0361133 9.1748968 14.9998800 2.0 2.0
20 C 9.1841760 9.1748968 14.9998800 2.0 2.0
21 C 14.1543360 10.4360311 14.9998800 2.0 2.0
22 C 15.5622931 10.4360311 14.9998800 2.0 2.0
23 C 16.2844531 11.4561513 15.7413200 2.0 2.0
24 C 13.4321760 11.4561513 15.7413200 2.0 2.0
25 C 14.1543360 11.8458041 16.9405600 2.0 2.0
26 C 15.5622931 11.8458041 16.9405600 2.0 2.0
27 C 16.2844531 11.4561513 18.1400800 2.0 2.0
28 C 13.4321760 11.4561513 18.1400800 2.0 2.0
29 C 14.1543360 10.4360311 18.8812400 2.0 2.0
30 C 15.5622931 10.4360311 18.8812400 2.0 2.0
31 C 16.2844531 9.1748968 18.8812400 2.0 2.0
32 C 13.4321760 9.1748968 18.8812400 2.0 2.0
33 C 14.1543360 8.1545771 18.1400800 2.0 2.0
34 C 15.5622931 8.1545771 18.1400800 2.0 2.0
35 C 16.2841133 7.7651238 16.9405600 2.0 2.0
36 C 13.4321760 7.7651238 16.9405600 2.0 2.0
37 C 14.1543360 8.1545771 15.7413200 2.0 2.0
38 C 15.5622931 8.1545771 15.7413200 2.0 2.0
39 C 16.2841133 9.1748968 14.9998800 2.0 2.0
40 C 13.4321760 9.1748968 14.9998800 2.0 2.0
41 C 18.4023360 10.4360311 14.9998800 2.0 2.0
42 C 19.8102931 10.4360311 14.9998800 2.0 2.0
43 C 20.5324531 11.4561513 15.7413200 2.0 2.0
44 C 17.6801760 11.4561513 15.7413200 2.0 2.0
45 C 18.4023360 11.8458041 16.9405600 2.0 2.0
46 C 19.8102931 11.8458041 16.9405600 2.0 2.0
47 C 20.5324531 11.4561513 18.1400800 2.0 2.0
48 C 17.6801760 11.4561513 18.1400800 2.0 2.0
49 C 18.4023360 10.4360311 18.8812400 2.0 2.0
50 C 19.8102931 10.4360311 18.8812400 2.0 2.0
51 C 20.5324531 9.1748968 18.8812400 2.0 2.0
52 C 17.6801760 9.1748968 18.8812400 2.0 2.0
53 C 18.4023360 8.1545771 18.1400800 2.0 2.0
54 C 19.8102931 8.1545771 18.1400800 2.0 2.0
55 C 20.5321133 7.7651238 16.9405600 2.0 2.0
56 C 17.6801760 7.7651238 16.9405600 2.0 2.0
57 C 18.4023360 8.1545771 15.7413200 2.0 2.0
58 C 19.8102931 8.1545771 15.7413200 2.0 2.0
59 C 20.5321133 9.1748968 14.9998800 2.0 2.0
60 C 17.6801760 9.1748968 14.9998800 2.0 2.0
61 C 22.6503360 10.4360311 14.9998800 2.0 2.0
62 C 24.0582931 10.4360311 14.9998800 2.0 2.0
63 C 24.7801133 11.4561513 15.7413200 2.0 2.0
64 C 21.9281760 11.4561513 15.7413200 2.0 2.0
65 C 22.6503360 11.8458041 16.9405600 2.0 2.0
66 C 24.0582931 11.8458041 16.9405600 2.0 2.0
67 C 24.7801133 11.4561513 18.1400800 2.0 2.0
68 C 21.9281760 11.4561513 18.1400800 2.0 2.0
69 C 22.6503360 10.4360311 18.8812400 2.0 2.0
70 C 24.0582931 10.4360311 18.8812400 2.0 2.0
71 C 24.7801133 9.1748968 18.8812400 2.0 2.0
72 C 21.9281760 9.1748968 18.8812400 2.0 2.0
73 C 22.6503360 8.1545771 18.1400800 2.0 2.0
74 C 24.0582931 8.1545771 18.1400800 2.0 2.0
75 C 24.7801133 7.7651238 16.9405600 2.0 2.0
76 C 21.9281760 7.7651238 16.9405600 2.0 2.0
77 C 22.6503360 8.1545771 15.7413200 2.0 2.0
78 C 24.0582931 8.1545771 15.7413200 2.0 2.0
79 C 24.7801133 9.1748968 14.9998800 2.0 2.0
80 C 21.9281760 9.1748968 14.9998800 2.0 2.0
Atoms.SpeciesAndCoordinates>

#
# Lead-Left
#

LeftLeadAtoms.Number 40
<LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 1.4103360 10.4360311 14.9998800 2.0 2.0
2 C 2.8182931 10.4360311 14.9998800 2.0 2.0
3 C 3.5404531 11.4561513 15.7413200 2.0 2.0
4 C 0.6881760 11.4561513 15.7413200 2.0 2.0
5 C 1.4103360 11.8458041 16.9405600 2.0 2.0
6 C 2.8182931 11.8458041 16.9405600 2.0 2.0
7 C 3.5404531 11.4561513 18.1400800 2.0 2.0
8 C 0.6881760 11.4561513 18.1400800 2.0 2.0
9 C 1.4103360 10.4360311 18.8812400 2.0 2.0
10 C 2.8182931 10.4360311 18.8812400 2.0 2.0
11 C 3.5404531 9.1748968 18.8812400 2.0 2.0
12 C 0.6881760 9.1748968 18.8812400 2.0 2.0
13 C 1.4103360 8.1545771 18.1400800 2.0 2.0
14 C 2.8182931 8.1545771 18.1400800 2.0 2.0
15 C 3.5401133 7.7651238 16.9405600 2.0 2.0
16 C 0.6881760 7.7651238 16.9405600 2.0 2.0
17 C 1.4103360 8.1545771 15.7413200 2.0 2.0
18 C 2.8182931 8.1545771 15.7413200 2.0 2.0
19 C 3.5401133 9.1748968 14.9998800 2.0 2.0
20 C 0.6881760 9.1748968 14.9998800 2.0 2.0
21 C 5.6583360 10.4360311 14.9998800 2.0 2.0
22 C 7.0662931 10.4360311 14.9998800 2.0 2.0
23 C 7.7884531 11.4561513 15.7413200 2.0 2.0
24 C 4.9361760 11.4561513 15.7413200 2.0 2.0
25 C 5.6583360 11.8458041 16.9405600 2.0 2.0
26 C 7.0662931 11.8458041 16.9405600 2.0 2.0
27 C 7.7884531 11.4561513 18.1400800 2.0 2.0
28 C 4.9361760 11.4561513 18.1400800 2.0 2.0
29 C 5.6583360 10.4360311 18.8812400 2.0 2.0
30 C 7.0662931 10.4360311 18.8812400 2.0 2.0
31 C 7.7884531 9.1748968 18.8812400 2.0 2.0
32 C 4.9361760 9.1748968 18.8812400 2.0 2.0
33 C 5.6583360 8.1545771 18.1400800 2.0 2.0
34 C 7.0662931 8.1545771 18.1400800 2.0 2.0
35 C 7.7881133 7.7651238 16.9405600 2.0 2.0
36 C 4.9361760 7.7651238 16.9405600 2.0 2.0
37 C 5.6583360 8.1545771 15.7413200 2.0 2.0
38 C 7.0662931 8.1545771 15.7413200 2.0 2.0
39 C 7.7881133 9.1748968 14.9998800 2.0 2.0
40 C 4.9361760 9.1748968 14.9998800 2.0 2.0
LeftLeadAtoms.SpeciesAndCoordinates>


#
# Lead-Right
#

RightLeadAtoms.Number 40
<RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang.
1 C 26.8983360 10.4360311 14.9998800 2.0 2.0
2 C 28.3062931 10.4360311 14.9998800 2.0 2.0
3 C 29.0284531 11.4561513 15.7413200 2.0 2.0
4 C 26.1761760 11.4561513 15.7413200 2.0 2.0
5 C 26.8983360 11.8458041 16.9405600 2.0 2.0
6 C 28.3062931 11.8458041 16.9405600 2.0 2.0
7 C 29.0284531 11.4561513 18.1400800 2.0 2.0
8 C 26.1761760 11.4561513 18.1400800 2.0 2.0
9 C 26.8983360 10.4360311 18.8812400 2.0 2.0
10 C 28.3062931 10.4360311 18.8812400 2.0 2.0
11 C 29.0284531 9.1748968 18.8812400 2.0 2.0
12 C 26.1761760 9.1748968 18.8812400 2.0 2.0
13 C 26.8983360 8.1545771 18.1400800 2.0 2.0
14 C 28.3062931 8.1545771 18.1400800 2.0 2.0
15 C 29.0281133 7.7651238 16.9405600 2.0 2.0
16 C 26.1761760 7.7651238 16.9405600 2.0 2.0
17 C 26.8983360 8.1545771 15.7413200 2.0 2.0
18 C 28.3062931 8.1545771 15.7413200 2.0 2.0
19 C 29.0281133 9.1748968 14.9998800 2.0 2.0
20 C 26.1761760 9.1748968 14.9998800 2.0 2.0
21 C 31.1463360 10.4360311 14.9998800 2.0 2.0
22 C 32.5542931 10.4360311 14.9998800 2.0 2.0
23 C 33.2764531 11.4561513 15.7413200 2.0 2.0
24 C 30.4241760 11.4561513 15.7413200 2.0 2.0
25 C 31.1463360 11.8458041 16.9405600 2.0 2.0
26 C 32.5542931 11.8458041 16.9405600 2.0 2.0
27 C 33.2764531 11.4561513 18.1400800 2.0 2.0
28 C 30.4241760 11.4561513 18.1400800 2.0 2.0
29 C 31.1463360 10.4360311 18.8812400 2.0 2.0
30 C 32.5542931 10.4360311 18.8812400 2.0 2.0
31 C 33.2764531 9.1748968 18.8812400 2.0 2.0
32 C 30.4241760 9.1748968 18.8812400 2.0 2.0
33 C 31.1463360 8.1545771 18.1400800 2.0 2.0
34 C 32.5542931 8.1545771 18.1400800 2.0 2.0
35 C 33.2761133 7.7651238 16.9405600 2.0 2.0
36 C 30.4241760 7.7651238 16.9405600 2.0 2.0
37 C 31.1463360 8.1545771 15.7413200 2.0 2.0
38 C 32.5542931 8.1545771 15.7413200 2.0 2.0
39 C 33.2761133 9.1748968 14.9998800 2.0 2.0
40 C 30.4241760 9.1748968 14.9998800 2.0 2.0
RightLeadAtoms.SpeciesAndCoordinates>



#
# SCF or Electronic System
#

scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 1000 # default=40
scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band
#scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 10 # default=6
#scf.Kerker.factor 1.0 # default=1.0
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)


メンテ

Page: [1]

Thread Title (must) Move the thread to the top
Your Name (must)
E-Mail (must)
URL
Password (used in modification of the submitted text)
Comment (must)

   Save Cookie