[Wien] WARNING: Please restart anew from final position

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

After getting good doses of suggestions from Stefaan and Xavier, I tried on
my own to resolve the problem of lapw_mini and finally I would like to
discuss this. 

However, I get the following messages 

 

 

:ENERGY convergence:  0 0 .0000000300000000

:CHARGE convergence:  0 0.0000 .0000006

ec cc and fc_conv 1 1 1

 

>   stop

>   mini        (07:39:23) 0.018u 0.024s 0:03.21 0.9%   0+0k 0+0io 11pf+0w

 :WARNING Please restart anew from final position

 

>   stop forces small, minimization stopped

 

>   relaxation steps summarized in Alpha_Plutonium.scf_mini

 

>   relaxed structure and results in Alpha_Plutonium.struct, scf, clmsum

 

>   please use   save_lapw save_file_name   to save the results

 

 

In my earlier cases, I never got the message of :WARNING Please restart anew
from final position. 

 

When I do grep -e:ENE case.outputM

I get 

:ENE Retrived energy  -55.2083560900000

 :ENE Retrived energy  -55.1748007100000

 :ENE Retrived energy  -55.2019332300000

 :ENE Retrived energy  -55.2064013100000

 :ENE Retrived energy  -55.2076535100000

 :ENE Retrived energy  -55.2080920400000

 :ENE Retrived energy  -55.2082507900000

 :ENE Retrived energy  -55.2083102200000

 :ENE Retrived energy  -55.2083331200000

 :ENE Retrived energy  -55.2083451600000

 :ENE Retrived energy  -55.2083536500000

 :ENE Retrived energy  -55.2083608800000

 :ENE Retrived energy  -55.2083638000000

 :ENE Retrived energy  -55.2083607900000

 :ENE Retrived energy  -55.2083632900000

 :ENE Retrived energy  -55.2083644300000

 :ENE Retrived energy  -55.2083632300000

 :ENE Retrived energy  -55.2083641800000

:ENE Retrived energy  -55.2083646600000

 :ENE Retrived energy  -55.2083632900000

 :ENE Retrived energy  -55.2083645900000

 :ENE Retrived energy  -55.2083647300000

 :ENE Retrived energy  -55.2083647400000

 :ENE Retrived energy  -55.2083641800000

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 :ENE Retrived energy  -55.2083647400141

 

When I do grep -e:GRAD case.outputM

The last lines show 

:GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 :GRAD Abs mean   2.170881439641667E-002  RMS   3.452389074122286E-002

 

Now, should I believe that the force minimization is successful? The
question of WARNING has never been discussed before in the mailing list. So
I wish to discuss this 

 

Any suggestions please 

 

Thank you 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100724/985c91bc/attachment.htm>