OK, i just check the INPUT, there is no problem for calculating eigenvalues.<br><br><div class="gmail_quote">On Thu, Mar 5, 2009 at 8:29 PM, lan haiping <span dir="ltr"><<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Why do you set different weight numbers for K-path ? Is there any standing point for this ?<div>
<div></div><div class="h5"><br><br><br><div class="gmail_quote">On Thu, Mar 5, 2009 at 6:25 PM, 潘登 <span dir="ltr"><<a href="mailto:panda.deng.pan@gmail.com" target="_blank">panda.deng.pan@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear All,<br>
<br>
I was trying to calculate the band structure of the BaNi2As2 which<br>
had been calculated in the paper 0809.0499v2 on the arxiv.I could not<br>
repeat the same struture.The BaNi2As2 occurs in a body centered<br>
tetragonal structure (I4/mmm) with Ba,Ni and As at the positions<br>
2a(0,0,0),4d (0.5,0,0.25)and 4e(0,0,z).Here z equels 0.3476 by the<br>
experimental result.The lattice parameters are a=4.112 A and c=11.54<br>
A.<br>
Any comment about my input of this system?<br>
my input of scf run:<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch'<br>
prefix='BaNiAs',<br>
pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',<br>
outdir='/disk2/xgwan/tmp/'<br>
/<br>
&system<br>
ibrav=6,<br>
celldm(1)=7.7702,<br>
celldm(3)=2.806,<br>
nat=10,<br>
ntyp=3,<br>
ecutwfc = 40.0,<br>
ecutrho = 400.0,<br>
occupations= 'tetrahedra'<br>
/<br>
&electrons<br>
diagonalization = 'cg'<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-6<br>
/<br>
ATOMIC_SPECIES<br>
Ba 137.327 Ba.pbe-nsp-van.UPF<br>
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF<br>
As 74.9216 As.pbe-n-van.UPF<br>
ATOMIC_POSITIONS crystal<br>
Ba 0.0000 0.0000 0.0000<br>
Ba 0.5000 0.5000 0.5000<br>
Ni 0.0 0.5 0.25<br>
Ni 0.5 0.0 0.75<br>
Ni 0.5 0.0 0.25<br>
Ni 0.0 0.5 0.75<br>
As 0.0000 0.0000 0.3476<br>
As 0.0000 0.0000 0.6524<br>
As 0.5000 0.5000 0.8476<br>
As 0.5000 0.5000 0.1524<br>
K_POINTS {automatic}<br>
8 8 8 0 0 0<br>
<br>
And my input of band calculation ,bands.x,plotband.x if helps:<br>
input of band calculation<br>
&control<br>
calculation = 'bands'<br>
prefix='BaNiAs',<br>
pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',<br>
outdir='/disk2/xgwan/tmp/'<br>
wf_collect=.true.<br>
/<br>
&system<br>
ibrav=6,<br>
celldm(1)=7.7702,<br>
celldm(3)=2.806,<br>
nat=10,<br>
ntyp=3,<br>
ecutwfc = 40.0,<br>
ecutrho = 400.0,<br>
occupations= 'tetrahedra'<br>
/<br>
&electrons<br>
diagonalization = 'cg'<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-6<br>
/<br>
ATOMIC_SPECIES<br>
Ba 137.327 Ba.pbe-nsp-van.UPF<br>
Ni 58.6934 Ni.pbe-nd-rrkjus.UPF<br>
As 74.9216 As.pbe-n-van.UPF<br>
ATOMIC_POSITIONS crystal<br>
Ba 0.5000 0.5000 0.5000<br>
Ni 0.5000 0.0000 0.2500<br>
Ni 0.0000 0.5000 0.2500<br>
Ni 0.0000 0.5000 0.7500<br>
Ni 0.5000 0.0000 0.7500<br>
As 0.0000 0.0000 0.3476<br>
As 0.0000 0.0000 0.6524<br>
As 0.5000 0.5000 0.8476<br>
As 0.5000 0.5000 0.1524<br>
K_POINTS<br>
31<br>
-0.50 0.50 0.50 1<br>
-0.45 0.45 0.45 2<br>
-0.40 0.40 0.40 3<br>
-0.35 0.35 0.35 4<br>
-0.30 0.30 0.30 5<br>
-0.25 0.25 0.25 6<br>
-0.20 0.20 0.20 7<br>
-0.15 0.15 0.15 8<br>
-0.10 0.10 0.10 9<br>
-0.05 0.05 0.05 10<br>
0.00 0.00 0.00 11<br>
0.00 0.00 0.05 12<br>
0.00 0.00 0.10 13<br>
0.00 0.00 0.15 14<br>
0.00 0.00 0.20 15<br>
0.00 0.00 0.25 16<br>
0.00 0.00 0.30 17<br>
0.00 0.00 0.35 18<br>
0.00 0.00 0.40 19<br>
0.00 0.00 0.45 20<br>
0.00 0.00 0.50 21<br>
0.05 0.05 0.45 22<br>
0.10 0.10 0.40 23<br>
0.15 0.15 0.35 24<br>
0.20 0.20 0.30 25<br>
0.25 0.25 0.25 26<br>
0.20 0.30 0.20 27<br>
0.15 0.35 0.15 28<br>
0.10 0.40 0.10 29<br>
0.05 0.45 0.05 30<br>
0.0 0.50 0.0 31<br>
<br>
input of bands.x<br>
&inputpp<br>
prefix = 'BaNiAs'<br>
outdir = '/disk2/xgwan/tmp/'<br>
filband = 'bands.dat'<br>
/<br>
input of plotband.x<br>
bands.dat<br>
2 17<br>
bands.xmgr<br>
<a href="http://bands.ps" target="_blank">bands.ps</a><br>
10.5264<br>
1.0 10.5264<br>
<br>
With these inputs I could not get the same band structure as the paper<br>
did.I am appreciate for any suggustion and comments.<br>
Please tell me where I was wrong or which detail I ignored.<br>
<br>
Have a nice day.<br>
<br>
Deng Pan<br>
Nanjing Unversity<br>
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</blockquote></div><br><br clear="all"><br></div></div><font color="#888888">-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com" target="_blank">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn" target="_blank">hplan@pku.edu.cn</a><br>
</font></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>