[Wien] BAND-PLOT BUG

Sat Dec 16 07:54:07 CET 2017

Thanks very much!

   Yeah, using the version before WIEN2K_17, lapw2 are sure not with -orb。 But in the win2k_17 version, we should using -orb in lapw2. You can confirm this when you look at into the case.dayfile file, such as below:

  using WIEN2k_17.1 (Release 30/6/2017) in /pub/software/WIEN2k_17

    start       (Sat Dec 16 04:02:01 HKT 2017) with lapw0 (100/99 to go)

    cycle 1     (Sat Dec 16 04:02:01 HKT 2017)  (100/99 to go)

>   lapw0 -p    (04:02:01) starting parallel lapw0 at Sat Dec 16 04:02:01 HKT 2017
-------- .machine0 : 1 processors
running lapw0 remotely on node16
0.167u 0.159s 0:03.21 9.6%      0+0k 200+88io 0pf+0w
>   orb -up -p  (04:02:05) 0.009u 0.006s 0:00.12 0.0%   0+0k 128+64io 0pf+0w
>   orb -dn -p  (04:02:05) 0.006u 0.008s 0:00.13 0.0%   0+0k 64+64io 0pf+0w
>   lapw1  -up -p  -orb         (04:02:06) starting parallel lapw1 at Sat Dec 16 04:02:07 HKT 2017
->  starting parallel LAPW1 jobs at Sat Dec 16 04:02:07 HKT 2017
running LAPW1 in parallel mode (using .machines)
6 number_of_parallel_jobs
     node16(48) 1.777u 0.082s 2.09 88.57%      0+0k 0+0io 0pf+0w
     node16(48) 1.710u 0.063s 2.03 87.34%      0+0k 0+0io 0pf+0w
     node16(48) 1.658u 0.072s 2.04 84.76%      0+0k 0+0io 0pf+0w
     node16(48) 1.701u 0.066s 2.04 86.24%      0+0k 0+0io 0pf+0w
     node16(47) 1.583u 0.070s 1.91 86.45%      0+0k 0+0io 0pf+0w
     node16(47) 1.485u 0.053s 1.80 85.21%      0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   node16        k=286   user=9.914      wallclock=1233.17
1.255u 2.194s 0:08.83 38.9%     0+0k 608+1680io 0pf+0w
copying vectorup on node16 to gga_u5.vectordn_1
copying vectorup on node16 to gga_u5.vectordn_2
copying vectorup on node16 to gga_u5.vectordn_3
copying vectorup on node16 to gga_u5.vectordn_4
copying vectorup on node16 to gga_u5.vectordn_5
copying vectorup on node16 to gga_u5.vectordn_6
>   lapw2 -up -p   -orb         (04:02:20) running LAPW2 in parallel mode
      node16 0.933u 0.058s 1.07 92.44% 0+0k 0+0io 0pf+0w
      node16 1.020u 0.048s 1.20 88.93% 0+0k 0+0io 0pf+0w
      node16 0.951u 0.048s 1.10 90.57% 0+0k 0+0io 0pf+0w
      node16 0.980u 0.038s 1.11 91.22% 0+0k 0+0io 0pf+0w
      node16 0.866u 0.032s 0.99 90.52% 0+0k 0+0io 0pf+0w
      node16 0.722u 0.037s 0.82 91.89% 0+0k 0+0io 0pf+0w
   Summary of lapw2para:
   node16        user=5.472      wallclock=922.97
1.369u 1.713s 0:06.46 47.5%     0+0k 4808+8888io 0pf+0w
>   lcore -up   (04:02:27) 0.027u 0.005s 0:00.15 13.3%  0+0k 0+312io 0pf+0w
>   lcore -dn   (04:02:28) 0.026u 0.008s 0:00.16 12.5%  0+0k 352+312io 0pf+0w
>   mixer  -orb (04:02:29) 0.048u 0.027s 0:00.26 23.0%  0+0k 1192+1712io 0pf+0w
:ENERGY convergence:  1 0.0001 .0000709650000000
:CHARGE convergence:  0 0.0001 .001174

    cycle 2     (Sat Dec 16 04:02:30 HKT 2017)  (99/98 to go)

Best wishes！

Yours

-----原始邮件-----
发件人:"Dr. K. C. Bhamu" <kcbhamu85 at gmail.com>
发送时间:2017-12-16 13:29:38 (星期六)
收件人: "A Mailing list for WIEN2k users" <Wien at zeus.theochem.tuwien.ac.at>
抄送:
主题: Re: [Wien] BAND-PLOT BUG

Check whether you can use - orb with lapw2 or not. I have doubt. 

Bhamu 

On Dec 16, 2017 1:54 AM, "徐远骥" <yuanjixu at iphy.ac.cn> wrote:
Dear all:

   I am doing GGA+U calculations using the newest WIEN2K_17 version now. After I get the covered GGA+U results, I am using the following commands to plot the band:

   x lapw0 -p
   x orb -up -p
   x orb -dn -p
   x lapw1 -orb -band -up -p
   x lapw1 -orb -band -dn -p
   x lapw2 -orb -band -qtl -up -p
   x lapw2 -orb -band -qtl -dn -p
   x spaghetti -up -p
   x spaghetti -dn -p

  and I am get the right results!

  Then, I using "clean -s" to clean the results and running the following commands:

   x lapw0 -p
   x orb -up -p
   x orb -dn -p
   x lapw1 -orb -band -up -p
   x lapw1 -orb -band -dn -p
   x lapw2  -band -qtl -up -p
   x lapw2  -band -qtl -dn -p
   x spaghetti -up -p
   x spaghetti -dn -p

  sure, I am get the wrong results.(This means the new version WIEN2K_17 is different with WIEN2K_14 when plotting gga+u bands).

  Then I using "clean -s" to clean the results again and running the following commands again in the same directory:

   x lapw0 -p
   x orb -up -p
   x orb -dn -p
   x lapw1 -orb -band -up -p
   x lapw1 -orb -band -dn -p
   x lapw2  -orb -band -qtl -up -p
   x lapw2  -orb -band -qtl -dn -p
   x spaghetti -up -p
   x spaghetti -dn -p

But the results is not change again and can't go back to the right results.

I don't know if this situation appears in your calculations ?  If it appears in your calculations, you should be careful.

Best wishes!

Yours 

--
Xu yuanji(徐远骥)
T03,Institute of Physics
University of Chinese Academy of Sciences (UCAS)
Mobile: 0086-153 1372 6987
E-mail: yuanjixu at iphy.ac.cn

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--
Xu yuanji(徐远骥)
T03,Institute of Physics
University of Chinese Academy of Sciences (UCAS)
Mobile: 0086-153 1372 6987
E-mail: yuanjixu at iphy.ac.cn
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