[Wien] problems in band structure

[Chinedu Ekuma]

Hi,
For the band structure with spin-orbit and orb, I always use this trick.

 x lapw1 -band -c -up -orb -p
 x lapw1 -band -c -dn -orb -p
 x lapwso -band -c -up -orb -p x lapw2 -band -qtl -c -up -so -p

In essence, your missing  -band in x lapwso -c -up -orb -p.

Best of luck.
 
Regards
Chinedu Ekuma  Ekuma                                


 
...The Ways of God are Mysterious
                    As Always
I wish you God's PANACEA


                                   
 
 
 


________________________________
 From: Madhav Ghimire <ghimire.mpg at gmail.com>
To: wien <Wien at zeus.theochem.tuwien.ac.at> 
Sent: Friday, February 1, 2013 9:11 PM
Subject: [Wien] problems in band structure
 

Dear Prof. Blaha and wien users,

I performed a supercell calculations generating 60 atoms in a unit cell. For the same, k points were chosen between 1-20 for which scf converged successfully and DOS perfectly plotted.
But, For the band structure calculations, the calculation work fine upto:
 x lapw1 -band -c -up -orb -p
 x lapw1 -band -c -dn -orb -p
 x lapwso -c -up -orb -p
 x lapw2 -band -qtl -c -up -so -p

whose partial results are shown below:
starting parallel lapw1 at Fri Feb  1 17:52:56 JST 2013
->  starting parallel LAPW1 jobs at Fri Feb  1 17:52:56 JST 2013
running LAPW1 in parallel mode (using .machines)
9 number_of_parallel_jobs
[1] 17533
[2] 17594
[3] 17655
[4] 17716
[5] 17806
[6] 17867
[7] 17887
[8] 17907
[9] 17927
............................
........................
........................
   Summary of lapw1para:
   r5i0n5        k=27    user=20805.7    wallclock=1821.06
   r5i0n6        k=24    user=18312.5    wallclock=3443.7
1.604u 2.336s 1:17:31.50 0.0%   0+0k 0+0io 29pf+0w
starting parallel lapw1 at Fri Feb  1 19:10:28 JST 2013
->  starting parallel LAPW1 jobs at Fri Feb  1 19:10:28 JST 2013
running LAPW1 in parallel mode (using .machines.help)
9 number_of_parallel_jobs
...............
.................
................
  Summary of lapw1para:
   r5i0n5        k=28    user=21574.8    wallclock=2715.79
   r5i0n6        k=23    user=17602.3    wallclock=2586.25
0.876u 1.020s 1:17:29.95 0.0%   0+0k 0+0io 0pf+0w
running LAPWSO in parallel mode
................
.............
...............
   Summary of lapwsopara:
   r5i0n5        user=7580.01    wallclock=7635.62
   r5i0n6        user=6435.62    wallclock=6485.15
1.320u 2.768s 28:09.35 0.2%     0+0k 0+0io 0pf+0w
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
5132.928u 483.678s 1:33:47.58 99.8%     0+0k 0+0io 8pf+0w

But for [x spaghetti -up -so -p], I constantly got an error as:


 number of k-points read in case.vector=          51
0.064u 0.060s 0:00.13 92.3%     0+0k 0+0io 8pf+0w
error: command   /home/ghimire123/WIEN2k_11/spaghetti upspaghetti.def   failed

I have redone a number of times to plot the band structure but stuck at the same point.
Should I also mention that this type of error never occured before. 

Your suggestions will be very helpful to solve this problem.
Thanks in advance
Madhav Ghimire

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