Calculation of the density of state and graphite band structure

Posted on : June 04, 2018 (Mon) 23:53:07

by sellam abdellah

Hi professor
I am looking for the density of state and the band structure of the graphite, here is the file in and the graphical representation. I just want to confirm the results and thank you.
c----------------------Cgrap----------------------------------
dos data/c
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hcp 4.662504789 , 3.162606982 , 1 , 90 , 90 , 120,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.5 sra pbe mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 400 0.035
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
C 1 1.3300 0.0 2 6 100


c------------------------------------------------------------
c natm
4
c------------------------------------------------------------
c atmicx atmtyp
0.0000 0.0000 0.25000 C
0.0000 0.0000 0.75000 C
1/3 2/3 0.250000 C
2/3 1/3 0.750000 C
c------------------------------------------------------------
c end
c 300
c--- Gm-point
c 0.000 0.000 0.000
c--- M-point
c 0.500 0.500 0.000
c--- K point
c 0.333333333 0.666666 0.000
c--- A-point
c 0.000 0.000 0.500
c--- L-point
c 0.500 0.500 0.500
c--- H-point
c 0.333333333 0.666666 0.500
c--- K point
c 0.333333333 0.666666 0.000
c----------



c------------------------------------------------------------

/home/sellam/Bureau/doc graphine/graphite these off/dos

[Re:02] Calculation of the density of state and graphite band structure

Posted on : July 13, 2018 (Fri) 05:25:44

by sellam abdellah

Hi mister
thank you very much for the modfication
but the program does not work, he showed me the following message
12-Jul-2018
9:19:35 p.m.
*** msg in specx ... ncmpx too large
cpu used 0.00 sec
elapsed time 0.00 sec (2 threads)
who what should I do
i changed some number in specx.f
but still the same message
thank you

[Re:01] Calculation of the density of state and graphite band structure

Posted on : June 05, 2018 (Tue) 14:51:46

by Hitoshi GOMI

Hello sellam abdellah,

Your input seems correct.

However, practically speaking, inserting empty spheres sometimes improve the results.
Following the input that I previously prepared to calculate the graphite.
I hope it will help you.

Hitoshi GOMI

c--------------------graphite---------------------------------
go data/graphite
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 4.656, 2.7236, , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.4 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.023
c------------------------------------------------------------
c ntyp
12
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
C1 1 1 0.0 2 6 100
C2 1 1 0.0 2 6 100
C3 1 1 0.0 2 6 100
C4 1 1 0.0 2 6 100
Vc1 1 1 0.0 2 0 100
Vc2 1 1 0.0 2 0 100
Vc3 1 1 0.0 2 0 100
Vc4 1 1 0.0 2 0 100
Vc5 1 1 0.0 2 0 100
Vc6 1 1 0.0 2 0 100
Vc7 1 1 0.0 2 0 100
Vc8 1 1 0.0 2 0 100
c------------------------------------------------------------
c natm
12
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c C1
1/3a 2/3b 0c C2
2/3a 1/3b 0c Vc1

0a 0b 1/4c Vc2
1/3a 2/3b 1/4c Vc3
2/3a 1/3b 1/4c Vc4

0a 0b 1/2c C3
1/3a 2/3b 1/2c Vc5
2/3a 1/3b 1/2c C4

0a 0b 3/4c Vc6
1/3a 2/3b 3/4c Vc7
2/3a 1/3b 3/4c Vc8
c------------------------------------------------------------