[Wien] lapw1 error energy limits

[Peter Blaha]

 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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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