[Wien] lapw1 error energy limits

jhirsch at ucsd.edu jhirsch at ucsd.edu
Fri Nov 22 15:12:44 CET 2013 

Thank you very much for the information Peter. Yes, I had ran it more than once, at one point I think I may have marked the option in1new in SCF cycle as was suggested to me by Jorge.

Just to be on the safe side and less confusion I am running it again from scratch as a new case, v6, I hope you can tell me what’s wrong here: 

Number of atoms: 1. generate template.
Lattice type B, a=b=c=3.03, atom V, set automatically RMT gives RMT=2.46, Z=23.0. Didn’t reduce RMT. Saved structure, cleaned up.
Initialize calc: xnn 2, view outputnn looks good, nn distance 4.959 is right. Do I need to “Save” this and other files here or clicking on intlapw will save it automatically? I save it just in case.
No warnings, so “struct-file generated by group I click NO
instgen I choose “no spin polarization”
x lstart, PBE-GGA, energy to separate core and valence states, -6.0 Ry
outputs tells me # of its 350, precision of energies 5x10^-1, wave function 1x10^-6, potential 1x10^-6,  INTEGRATION WITH 971 POINTS STARTING AT 0.0011/23 AND INCREMENT  0.0139.
In xgen, I enter 1000 k-points. Shift k-mesh (if applicable): yes
tells me 44 k-points generated, ndiv=10,10,10
In view v6.outputd it tells me gmin=5.69, gmax=12
Perform spin-polarized calc.? No.
I click on “continue with run SCF”. In the given options I don’t mark any of the boxes. Convergence criteria is marked Energy 0.0001 Ry, I leave it like that. No Force nor Charge convergence criteria marked.
Type of execution: background. I click on Start SCF cycle.
View STDOUT gives STOP LAPW0 END   STOP SELECT - Error  > stop error.
At this point I go to files in the left menu, error files, says that d.start error 0, lapw0.error 0, lapw1.error 175. 
I click lapw1.error, it says:
Error in LAPW1
 'SELECT' - no energy limits found for atom   1  L= 0                          
 'SELECT' - E-bottom -200.00000   E-top -200.00000                             
I go to “show all files” in left menu, and open v6.dayfile. It reads:

Calculating v6 in /Users/jorge/programs/wien2k/DATA/v6
on jorge-laptop.local with PID 16943
using WIEN2k_13.1 (Release 17/6/2013) in /Users/jorge/programs/wien2k/wienroot/


    start 	(2013年 11月22日 金曜日 09時03分09秒 EST) with lapw0 (40/99 to go)

    cycle 1 	(2013年 11月22日 金曜日 09時03分09秒 EST) 	(40/99 to go)

>;   lapw0 	(09:03:09) 0.707u 0.014s 0:00.73 97.2%	0+0k 0+7io 93pf+0w
>;   lapw1      	(09:03:10) 0.016u 0.003s 0:00.02 50.0%	0+0k 0+0io 48pf+0w

>;   stop error
-------------------------------------------------------------------------------

Thank you for helping.
Jorge




On Nov 22, 2013, at 8:34 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> From the dayfile I can only see that what you sent is not what you said.
> 
> In a "fresh" calculation, there must not be any numbers different from zero in the convergence checks:
> > :ENERGY convergence:  0 0.0001 .0189190800000000
> > :CHARGE convergence:  0 0.0000 .2590548
> but it must be:
> :ENERGY convergence:  0 0.00001 0
> :CHARGE convergence:  0 0.0000 0
> 
> So you had an old scf-file/density, ... from a previous scf-cycle, but we don't know what you changed,.....
> 
> Please remember: once a calculation has been finished, ALWAYS  save_lapw xxx   it. This will also remove the *broyd* files and only then it is save to continue with some modified input, ....
> 
> My suggestion:
> 
> rm v5.scf *.broyd*
> 
> x dstart   (or in w2web: "single program / dstart")
> 
> run_lapw
> 
> If this does not work, something else is wrong in your input/struct files.
> 
> On 11/22/2013 02:19 PM, jhirsch at ucsd.edu wrote:
>> Dear Users,
>> 
>> I am just beginning to use wien2k through the w2web interface. I am running on a MacBook Pro with operating system OX X version 10.9.
>> 
>> The TiC example of Chpt. 3, seemed to work. But I am having trouble running simple 1-atom lattices.
>> 
>> For example, when I run V and choose all the suggested inputs in initialize calc, I am getting the following error in lapw1 when I run SCF:
>> 
>> file lapw1.error:
>> Error in LAPW1
>>  'SELECT' - no energy limits found for atom   1  L= 0
>>  'SELECT' - E-bottom -200.00000   E-top -200.00000
>> 
>> The day file content is given below.
>> 
>> I would appreciate help. Thank you very much.
>> Jorge Hirsch
>> 
>> Dayfile:
>> 
>> Calculating v5 in /Users/jorge/programs/wien2k/DATA/v5
>> on jorge-laptop.local with PID 6458
>> using WIEN2k_13.1 (Release 17/6/2013) in /Users/jorge/programs/wien2k/wienroot/
>> 
>> 
>>     start 	(2013年 11月21日 木曜日 15時22分18秒 EST) with lapw0 (40/99 to go)
>> 
>>     cycle 1 	(2013年 11月21日 木曜日 15時22分18秒 EST) 	(40/99 to go)
>> 
>>> ;   lapw0 	(15:22:18) 0.749u 0.010s 0:00.76 98.6%	0+0k 0+4io 0pf+0w
>>> ;   lapw1      	(15:22:19) 0.478u 0.014s 0:00.49 97.9%	0+0k 0+2io 0pf+0w
>>> ;   lapw2      	(15:22:19) 0.145u 0.021s 0:00.16 100.0%	0+0k 0+0io 0pf+0w
>>> ;   lcore	(15:22:19) 0.004u 0.001s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
>>> ;   mixer	(15:22:19) 0.011u 0.003s 0:00.01 100.0%	0+0k 0+0io 0pf+0w
>> :ENERGY convergence:  0 0.0001 .0189190800000000
>> :CHARGE convergence:  0 0.0000 .2590548
>> ec cc and fc_conv 0 1 1
>> 
>>     cycle 2 	(2013年 11月21日 木曜日 15時22分20秒 EST) 	(39/98 to go)
>> 
>>> ;   lapw0 	(15:22:20) 0.724u 0.009s 0:00.73 98.6%	0+0k 0+0io 0pf+0w
>>> ;   lapw1      	(15:22:20) 0.464u 0.013s 0:00.48 97.9%	0+0k 0+0io 0pf+0w
>>> ;   lapw2      	(15:22:21) 0.150u 0.024s 0:00.17 100.0%	0+0k 0+0io 0pf+0w
>>> ;   lcore	(15:22:21) 0.006u 0.001s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
>>> ;   mixer	(15:22:21) 0.013u 0.003s 0:00.01 100.0%	0+0k 0+0io 0pf+0w
>> :ENERGY convergence:  0 0.0001 .0152553050000000
>> :CHARGE convergence:  0 0.0000 .3349903
>> ec cc and fc_conv 0 1 1
>> 
>>     cycle 3 	(2013年 11月21日 木曜日 15時22分21秒 EST) 	(38/97 to go)
>> 
>>> ;   lapw0 	(15:22:21) 0.678u 0.008s 0:00.68 98.5%	0+0k 0+0io 0pf+0w
>>> ;   lapw1      	(15:22:22) 0.015u 0.001s 0:00.01 100.0%	0+0k 0+0io 0pf+0w
>> 
>>> ;   stop error
>> 
>> 
>> 
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> 
> -- 
> 
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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