[Wien] Dependence of DOS on Emin and Emax

[wh at fysik.cn]

Dear W2k users, 

I'm running W2k_19.2 to calculate the DOS of condensed hydrogen with 128 H atoms in a P1 structure. I was stucked in the last step, i.e. x tetra: The DOS of different H atoms comes out for different combinations of Emin and Emax. 
For example, 
** Emin=-0.4 and Emax=0.4** EF=0.37400, d.1 means dos for H1
[iron at ilogin x0.4]$ grep ' 0.37400 ' d.1
   0.37400    0.24467672    0.02124318    0.00146735    0.00000000
[iron at ilogin x0.4]$ grep ' 0.37400 ' d.2
   0.37400    0.32811075    0.03422544    0.00159283    0.00000000
[iron at ilogin x0.4]$ grep ' 0.37400 ' d.3
   0.37400    0.00000000    0.00000000    0.00000000    0.00000000
[iron at ilogin x0.4]$ grep ' 0.37400 ' d.4
   0.37400    0.20743760    0.02327048    0.00102359    0.00000000
[iron at ilogin x0.4]$ grep ' 0.37400 ' d.5
   0.37400    0.23075266    0.02746148    0.00144383    0.00000000

** Emin=-0.5 and Emax=0.5** EF=0.37400, d.1 means dos for H1
[iron at ilogin x0.4]$ cd ../x0.5/
[iron at ilogin x0.5]$ grep ' 0.37400 ' d.1
   0.37400    0.00000000    0.00000000    0.00000000    0.00000000
[iron at ilogin x0.5]$ grep ' 0.37400 ' d.2
   0.37400    0.32811043    0.03422542    0.00159283    0.00000000
[iron at ilogin x0.5]$ grep ' 0.37400 ' d.3
   0.37400    0.30522904    0.01708757    0.00128918    0.00000000
[iron at ilogin x0.5]$ grep ' 0.37400 ' d.4
   0.37400    0.00000000    0.00000000    0.00000000    0.00000000
[iron at ilogin x0.5]$ grep ' 0.37400 ' d.5
   0.37400    0.00000000    0.00000000    0.00000000    0.00000000

I got almost the same results in both runs for H2. However, '0.00000000    0.00000000    0.00000000    0.00000000' comes for H3 in the first case, and which changes to H1, H4 and H5 in the second. 

How can I get the DOS of all 128 atoms in one run?

I run x tetra for each H atom using the following shell script,
#
for ((i=1; i<=128; ++i))
do
cp i$i.int case.int
sed '2d' -i case.int
sed '2 i\ -0.4 0.002 0.4 0.003\ ' -i case.int
x tetra
mv case.dos1 d.$i
kill -9 tetra
done
mkdir x0.4
mv d.* x0.4

The i$i.int file were generated by the folloring scpript,
#
for ((i=1; i<=128; ++i))
do
configure_int_lapw -b $i  s,p,d,f end
mv case.int i$i.int
done

Taking H1 for example, the case.int is as following,
1             #Title
-999.00000 0.002 .8744325353 0.003   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000                 #Number of DOS-cases,G/L/B broadening (Ry)
     1 2 s-H
     1 3 p-H
     1 7 d-H
     1 13 f-H
SUM: 0 2          # NUMBER OF SUMMATIONS, max-nr-of summands
2 5               # this sums dos-cases 2+5 from the input above

Thanks,
Hui



Hui Wang
School of Physics & Electronic Engineering
Harbin Normal University
Shida Street No. 1 Harbin

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