Re: [Wien] STOP SPHBES - Error

[Peter Blaha]

Hi,

This error is because of your settings for RKMAX together with the small 
H spheres.


init_lapw in WIEN2k_23 would give by default RKMAX=3 leading to a 
matrixsize of about 6200.


Your matrix size is more than 42000 !!  ( 7 times as big as mine, would 
lead to a cputime 7^3 ~ 350 times more than mine !


In addition, due to the small spheres (and the Lv element, you need to 
modify case.in1c in a way as in the attachment. (remove the O-s 
higher-energy parameter because of the small O sphere; remove the s and 
d-LO for Lv)


Regards

Am 6/12/23 um 10:12 schrieb Ilias Miroslav, doc. RNDr., PhD.:



Dear Wien2k experts,

the SCF lapw1 step gives me error "STOP SPHBES - Error" for my system - 
small Quartz slab with LvO2 on top of it. No symmetry, z lattice 
coordinate is the z-vacuum distance. Bottom Si atoms are H-passivated.


The corresponding output file,  LvO2onQg.output1 , shows this warning:
"WARNING: FOR X =  19.5239     BESSH WANTS TO START AT N=   99"

I checked the structure, RMT's are fine (I had to increase Si RMS to 
1.80 to prevent the charge leakage), GMAX=40, kpoints=1000.


Files are here, 
https://drive.google.com/drive/folders/1Yiu-0vdSDgxNe0T2-0lQbEhJ2K79oHwe?usp=sharing 


What can be wrong  with the input ? Should I change  some parameter?

Best,

Miro


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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac  WIEN2k: http://www.wien2k.atWFFIL  EF= -0.133768761987363 Old -0.210304917962100
 3.00 10   6   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 10.30 0. CONT 1
  0.301  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
  0.301  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
  0.301  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
  0.301  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
  0.302  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 10.30 0. CONT 1
 1   -5.58 0.0001 STOP 1
 2   -2.34 0.0010 CONT 1
 0   -1.92 0.0010 CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.5   88   emin / de (emax=Ef+de) / nband
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Re: [Wien] Stop Wien News Letter

[Gavin Abo]

I cannot unsubscribe you.  However, I went to the mailman link below and 
submitted your email address using the unsubscribe box.  You should 
receive an email containing a link that you have to click on to unsubscribe.


Hopefully, the other 2,042 members on the mailing list roster do not do 
the same thing.  Which is why I would not submit such a request to the 
mailing list.  I would use the mailing list website to unsubscribe.  If 
I did not receive the email to unsubscribe from the mailing list 
website, I would email Prof. Blaha directly.  I would also mention the 
problem that I had, whether it be an error message from the website or 
not receiving the unsubscribe email after several hours.  I subscribed 
and unsubscribed successfully with a different address last October. So 
it would be nice to know what problem you had with the electronic 
unsubscribe feature of the mailing list.


On 1/19/2016 9:28 PM, rpra...@iitk.ac.in wrote:

I wish receiving Wien News letter anymore.

Thanks,

R. Prasad
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Re: [Wien] Stop！

[Gavin Abo]

Perhaps someone else understands your question; if not, you need to 
rephrase your question or provide more details on where it got stuck in 
the script.


What I can tell you is that if you run init_lapw or initso_lapw and use 
Ctrl+Z before it completes, it is normal for the process to stop 
(suspend) and resuming it should be possible (with the fg command) [ 
http://askubuntu.com/questions/510811/what-is-the-difference-between-ctrl-z-and-ctrl-c-in-the-shell 
].


On 9/2/2015 12:55 AM, 徐状 wrote:

dear Mr.or.Mrs
 I face the qustion:when i run initso_lapw and init_lapw ,the 
screen will represent this  [1]+  Stopped   initso_lapw,only 
Ctrl+Z can come out,but the software will stop,oh,my God!! I would 
like to get your hlep,my mailbox is m13880754...@163.com 


Best Wishes
Z.xu
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Re: [Wien] Stop and restart

[eagle ying]

Dear prof. Marks:
  Thanks for your hint. If one want to run scf after a previous scf
cycle no matter finished or not, there is three options provided in w2web:
save previous calculation and then start a new one; remove the files
case.broyd and discard the results obtained before, -NI  flag means not
remove the broyd file and continue with the previous calculations, which I
usually use during MBJ calculations; run anyway (only if you want to
continue with the current scf cycle) also means continue the current
iteration? I choose this option but the scf discard the previous iterations
and start a totally new one. Additionally, the -5 and -2.scf also
disappeared. All I have done is deleting the corresponding line of -5 and
-2 volume change in optimize.job.
After choosing the third option, I should not make any change?

2014-4-20 上午2:29于 "Laurence Marks" 写道：
>
> If you know how to edit the optimize.job script, just use the -NI option
for your run???
>
> On Apr 19, 2014 1:16 PM, "leith...@gmail.com"  wrote:
>>
>> Dear users:
>> I am doing an optimization with -5 -2 0 2 5 volume change. Now I
have finished -5 -2 calculation and the 0 calculation have run 5 cycles,
but the electric power will be cut in a few hours so I have to stop it by
.stop. My question is can we continue with the scf from where it stoped(the
fifth iteration of 0 volume change calculation)  later or do we have to
remove the files case.broyd and rerun the optimization of 0 2 5 volume
change from beginning again.
>>
>>
>
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Re: [Wien] Stop and restart

[Laurence Marks]

If you know how to edit the optimize.job script, just use the -NI option
for your run???
On Apr 19, 2014 1:16 PM, "leith...@gmail.com"  wrote:

>  Dear users:
> I am doing an optimization with -5 -2 0 2 5 volume change. Now I have
> finished -5 -2 calculation and the 0 calculation have run 5 cycles, but the
> electric power will be cut in a few hours so I have to stop it by .stop. My
> question is can we continue with the scf from where it stoped(the fifth
> iteration of 0 volume change calculation)  later or do we have to remove
> the files case.broyd and rerun the optimization of 0 2 5 volume change from
> beginning again.
>
>
>
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Re: [Wien] stop calculation

[Lyudmila Dobysheva]

27.04.2013 14:17, Karima Karim wrote:

:ENERGY convergence:  0 0.0001 .01566078
 cycle 11   (Wed Apr 24 04:14:39 CET 2013)  (70/89 to go)

  lapw0 (04:14:40) 34.1u 2.6s 31:18.12 1.9% 0+0k 842304+25464io 
15350pf+0w
  lapw1  -up(04:46:15) 627.2u 27.9s 8:19:49.15 2.1% 0+0k 
3012056+227880io 61324pf+0w
  lapw1  -dn(13:06:07) 618.6u 23.8s 7:51:18.86 2.2% 0+0k 
1996088+227784io 39412pf+0w
  lapw2 -up (20:57:31) 71.6u 5.4s 58:22.89 2.1% 0+0k 1953208+15200io 
604pf+0w
  lapw2 -dn (21:55:58) 71.7u 5.5s 1:00:00.58 2.1% 0+0k 1962848+15384io 
710pf+0w
  lcore -up (22:56:05) 0.1u 0.0s 0:09.19 2.1% 0+0k 12512+1016io 11pf+0w
  lcore -dn (22:56:17) 0.1u 0.0s 0:18.40 1.1% 0+0k 9784+1224io 0pf+0w
  mixer (22:56:56) 1.7u 1.2s 3:13.21 1.5% 0+0k 190984+52896io 82pf+0w

:ENERGY convergence:  0 0.0001 .04589572
:CHARGE convergence:  0 0. .0195478
 cycle 12   (Wed Apr 24 23:00:17 CET 2013)  (69/88 to go)

  lapw0 (23:00:19) 34.0u 2.9s 35:14.01 1.7% 0+0k 1050904+24984io 
19312pf+0w
  lapw1  -up(23:35:37) 624.2u 26.4s 8:12:26.27 2.2% 0+0k 
2474176+227528io 46565pf+0w
  lapw1  -dn(07:48:10)

in error file I found the error in /dnlapw1.error
thise error :
  Error in LAPW1


It looks like your last 12th iteration was simply stopped by some outer 
reason. Such error in dnlapw1.error means that calculation continues. 
And from the first 11th iterations it looks like normally going.
Very strange is the fact that loading of your computer is only 2-3 %. 
So, you have very slow calculation. Are there some other tasks in 
background?
I suggest you to solve, first, this problem (loading of computer should 
be 100 % or close), as then one "x lapw1 -up" will work 15 minutes 
instead of 8 hours.
After this, or maybe just now if you cannot solve the first, make from 
terminal "x lapw1 -dn" and check again if this stopped program works.


Best wishes,
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
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Re: [Wien] stop error: tthe required input file case.in2 for the next step could not be found

[Laurence Marks]

Read the instructions !

Your case.ineece says to do -eece for 1 atom, but you have two entries for
the first atom. The correct format is

-9.0 1 emin Natom
1 2 2 3 iatom nlorb LORB
Hybr hybr / BCC fashion
0.20 Amount of exact exchange


On Wed, Apr 24, 2013 at 11:29 AM, abdel Mar..  wrote:

>  Dear Wien2k users
>
> I tried to do calculations with  on-site B3PW91 functional for 4f oxide
>
> this is my case.ineece,  for both f and d orbitals on the same atom
> -9.0 1 emin Natom
> 1 1 3 iatom nlorb LORB
> 1 1 2 iatom nlorb LORB
> Hybr hybr / BCC fashion
> 0.20 Amount of exact exchange
>
> Error in Vorb
>  stop error: the required input file Case.in2 for the next step could not
> be found.
>
> is not possible to do this kind of calculation?
>
> Regards
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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