Notes on AkaiKKR output files
Composition of output files
Part1. Calculation parameters and loaded data
An output is displayed on the screen or in the saved file.
6-Nov-2022
22:59:50
meshr mse ng mxl
400 35 21 3
First, the date and time are displayed. These represent the start time of the calculation. The following means:
- meshr : mesh number of coordinates for radial direction
- mse : energy mesh number of complex integration
- ng : degree of Chebyshev expansion
- mxl : maximum amount of significant scattering angular momentum. The unit is $\hbar$.
Next, Input data is displayed. This data and the meaning of keywords are explained in detail on the notes on input files. Please read the link below.
data read in
go=go file=data/fe
brvtyp=bcc a= 5.27000 c/a= 0.00000 b/a= 0.00000
alpha= 0.0 beta= 0.0 gamma= 0.0
edelt= 1.0E-03 ewidth= 1.000 reltyp=nrl sdftyp=mjw
magtyp=mag record=2nd outtyp=update bzqlty=4
maxitr= 50 pmix= 0.02300 mixtyp=tchb-brydn
ntyp= 1 natm= 1 ncmpx= 1
Part2. Complex energy paths
After that, the complex energy paths are displayed as a series of n (ewidth, edelt). As we wrote in Notes on AkaiKKR input files, it is closely related to the success of the calculation that these values are appropriate.
To check the validity of the integration range, it is good to compare the value of ewidth and the energies of core states (the values of the core level (spin-up) and the core level (spin-down)). Specifically, we need to confirm that the difference between the output Fermi energy and the shallow core state energy is sufficiently (greater than 0.1 Ry) greater than the value of ewidth. If we find that this is not true, or that the convergence is strange, we should confirm it by plotting the DOS.
complex energy mesh
1( -1.0000, 0.0000) 2( -0.9998, 0.0027) 3( -0.9990, 0.0062)
4( -0.9971, 0.0107) 5( -0.9933, 0.0163) 6( -0.9862, 0.0234)
7( -0.9738, 0.0319) 8( -0.9535, 0.0421) 9( -0.9220, 0.0536)
10( -0.8757, 0.0660) 11( -0.8117, 0.0782) 12( -0.7292, 0.0889)
13( -0.6307, 0.0965) 14( -0.5224, 0.0999) 15( -0.4130, 0.0985)
16( -0.3115, 0.0926) 17( -0.2245, 0.0835) 18( -0.1553, 0.0724)
19( -0.1037, 0.0610) 20( -0.0671, 0.0500) 21( -0.0424, 0.0403)
22( -0.0262, 0.0320) 23( -0.0160, 0.0251) 24( -0.0096, 0.0195)
25( -0.0057, 0.0151) 26( -0.0034, 0.0116) 27( -0.0020, 0.0089)
28( -0.0012, 0.0069) 29( -0.0007, 0.0052) 30( -0.0004, 0.0040)
31( -0.0002, 0.0031) 32( -0.0001, 0.0023) 33( -0.0001, 0.0018)
34( -0.0000, 0.0014) 35( -0.0000, 0.0010)
Part3. Information on potential data storage files and lattices
There is no file specified in the current calculation, so the new file is created.
file to be accessed=data/fe
created
In the next part, the information of the crystal is summarized.
lattice constant
bravais=bcc a= 5.27000 c/a= 1.0000 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00
The unit cell volume and the filling volume by muffin tin (MT) sphere, which is 68%, are displayed.
unit cell volume= 73.18159(a.u.)
volume filling= 68.0%
The following are primitive translation vectors. The unit is a.
primitive translation vectors (in units of a)
a=( -0.50000 0.50000 0.50000)
b=( 0.50000 -0.50000 0.50000)
c=( 0.50000 0.50000 -0.50000)
ga, gb, and gc represent reciprocal lattice vectors. The unit is 2π/a.
reciprocal lattice vectors (in units of 2*pi/a)
ga=( 0.00000 1.00000 1.00000)
gb=( 1.00000 0.00000 1.00000)
gc=( 1.00000 1.00000 0.00000)
Part4. Information on atoms occupying each site, lattice symmetry, number of k points
At first, we make the “types” of sites. The position of the following type is occupied 100% by iron. Details are written in the notes on Input.
type of site
type=Fe rmt= 0.43301 field= 0.000 lmxtyp= 2
component= 1 anclr= 26.00 conc= 1.0000
Next, the position of the type, in other words, the atomic position, is displayed.
atoms in the unit cell
position= 0.00000000 0.00000000 0.00000000 type=Fe
The information of the energy window for the Chebyshev expansion is given.
- ew : the center of the energy window
- ez : the width of the energy window
***wrn in spmain...eof detected; data generated
***msg in spmain...new ew, ez generated
ew= 0.19997 ez= 1.25000
preta= 0.35542 eta= 0.35542
About symmetrical manipulation
Symmetric manipulation allowed for given atomic coordinates symop is written. Allowed manipulation is represented by 1, forbidden manipulation is represented by 0.
- g : gerade
- u : ungerade
nk represents the number of k-points in the irreducible zone.
symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
u 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
last= 243 np= 19 ngpt= 273 nrpt= 169 nk= 29 nd= 1
Part5. Atomic calculations
In the present calculation, the atomic LDA/GGA calculation is performed because the value of the potential energy is not given. The number of iterations is displayed. The following shows that the calculation converges in 15 iterations.
atomic potential generated
itr= 1 rms error = 0.245
itr= 2 rms error = -0.412
．．．
itr= 15 rms error = -6.237
interval= 15 cpu time= 0.00 sec
nuclear charge=26.00
The calculated energy levels are written in energy. The unit is Ry.
nl cnf energy
-----------------------------------
1s 2.000 -508.5203
2s 2.000 -59.2074
2p 6.000 -51.1807
3s 2.000 -6.8027
3p 6.000 -4.4563
3d 6.000 -0.6696
4s 2.000 -0.4930
Part6. Other Information
record 1 will be overlaied by input and
record 2 will be replaced by new output.
core configuration for Z= 26
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
In record1, the record is overlaid with the input potential. In the second record, it is replaced by the newly calculated potential. The structure of a potential file contains two records consisting of binary data.
- record1 ： the one before data
- record2 ： the latest data
These are corresponding to the record keywords in Input file, so we quote the explanation in Input file as follows:
record is the keyword for the use of potential data. Two sets of data (the latest results and the previous results) are stored so that we do not lose results in case of abnormal termination.
- init : New potential data (Use potential data calculated from given atomic positions)
- 2nd : Continue calculations from the latest potential data
- 1st : Continue calculations from the previous data
The description followed by core configuration means the core-level occupancy numbers.
Part7. Iterative calculation start
***** self-consistent iteration starts *****
Fe
itr= 1 neu= -2.5047 moment= 4.0909 te= -2523.19969054 err= 0.502
itr= 2 neu= -1.6328 moment= 2.5475 te= -2522.86071488 err= -0.371
itr= 3 neu= -0.3261 moment= 2.6308 te= -2522.80866273 err= -0.443
itr= 4 neu= 0.0541 moment= 2.5226 te= -2522.80177581 err= -0.367
itr= 5 neu= 0.0943 moment= 2.5160 te= -2522.80050661 err= -0.335
itr= 6 neu= 0.0459 moment= 2.4553 te= -2522.80806361 err= -0.454
itr= 7 neu= -0.1653 moment= 2.2229 te= -2522.81662663 err= -0.640
itr= 8 neu= -0.3538 moment= 1.9560 te= -2522.82374971 err= -1.132
- itr : iteration number
- neu : total number of electron in the system. If it is zero, charge neutrality is maintained.
- moment : magnetic moment of the system（$µ_B$）
- te : total energy (Ry)
- err : the maximum number of the norm of the difference between the input potential and the output potential. It is represented as a logarithmic number. If it grows as a negative number, the error is getting smaller.
Part8. Convergence of iteration
itr= 46 neu= -0.0001 moment= 2.1598 te= -2522.81762151 err= -5.193
itr= 47 neu= -0.0001 moment= 2.1598 te= -2522.81762150 err= -5.557
itr= 48 neu= -0.0001 moment= 2.1598 te= -2522.81762150 err= -6.104
interval= 48 cpu time= 0.31 sec
sdftyp=mjw reltyp=nrl dmpc= 0.10000
Fe
itr= 48 neu -0.0001 chr,spn 8.0000 2.1598 intc,ints 1.0307 -0.0270
rms err= -6.140 -6.104
ef= 0.7686596 0.7779665 def= 5.0213887 17.8605662
band energy= 4.763028241 total energy= -2522.817621496
magnetization= 2.3210 T
This calculation converged in 48 iterations as it is in interval. It finishes correctly when the value of err is less than the set error value. If err is not small enough after the maximum number (maxiter) of iterations, the calculation is aborted.
- intc, ints : electric number and spin moment accumulated in the lattice gap
- ef : Fermi level (up, down)
- def : density of states in the Fermi energy
- total energy : total energy (Ry)
ef has two values because it depends on the spin direction. The energy zero points are different between up and down because we use the flat part of the muffin tin as the zero point.
Part9. Local information for each site
*** type-Fe Fe (z= 26.0) ***
core charge in the muffin-tin sphere =17.9774112
valence charge in the cell (spin up ) = 0.19393(s) 0.19656(p) 4.19816(d)
valence charge in the cell (spin down) = 0.20117(s) 0.22849(p) 1.97357(d)
total charge= 24.96929 valence charge (up/down)= 4.58865 2.40323
spin moment= 2.18542 orbital moment= 0.00000
orbital current (up/down)= 0.00000 0.00000
core level (spin up )
-507.0825055 Ry(1s) -57.8242188 Ry(2s) -49.7860958 Ry(2p)
-5.4714121 Ry(3s) -3.1285211 Ry(3p)
core level (spin down)
-507.0728003 Ry(1s) -57.7222519 Ry(2s) -49.7063113 Ry(2p)
-5.2798012 Ry(3s) -2.9425195 Ry(3p)
valence charge in the cell represents the angular momentum components of the valence bonds in the muffin tin sphere.
total charge does not correspond to 26, the total number of electrons in Fe. This is because electrons accumulate at the lattice gap position.
valence charge represents the total number of electrons in the muffin tin sphere.
spin moment represents the spin moment in the muffin tin sphere.
Part10. Hyperfine structure
hyperfine field of Fe
-274.068 kG (core= -219.153 kG valence= -54.915 kG orbital= 0.000 kG )
core contribution
-18.434 kG(1s) -491.698 kG(2s) 290.979 kG(3s)
charge density at the nucleus
11820.4209 (core= 11814.6730 valence= 5.7479 )
core contribution
10701.4235(1s) 972.7172(2s) 140.5324(3s)
hyperfine field indicates the magnetic field made by the electron at the position of the nucleus. This is the hyperfine field corresponding to the resonance frequencies in NMR etc. and the Mossbauer spectrum.
charge density at the nucleus represents the density of electrons at the position of the atomic nucleus. This corresponds to isomer shifts in NMR etc.
Part11. Information on calculations
sbtime report
routine 1 2 3 4
count 864 864 864 96
cpu(sec) 3.60 1.19 1.32 0.13
routine in sbtime report is the information of specific routines. Time is equal to (real time) x (the number of threads).
OS: Linux
Host: ru
Machine: x86_64
numcor: 36
elapsed time 0.38 sec ( 9 threads)
After displaying the operating system and machine information, the real time of the calculation and the number of threads are displayed.