[Wien] Message display during MSR1a optimization

[Laurence Marks]

This is a debug line which should have been removed, but seems not to be.
If needed, comment out the line

if(abs(Xtmp-.001d0).gt.1.d-6) print*,'Xtmp not one',Xtmp

in SRC_mixer/writestruct.f

On Tue, Jul 10, 2018 at 1:00 PM, AJAY SINGH VERMA <ajay_phy at hotmail.com>
wrote:

> Dear Sir,
>
>
> Kindly help me to understand the message during the MSR1a structure
> optimization .After inserting the relevant parameter,  first I initiate
> init_lapw process but during the SCF(MSR1a) cycle i got some message (not
> an error) as i mention below. After the message scf cycle neither stop with
> error nor converge but running smoothly with out any further message.
> Kindly suggest me this kind of messages change the result.
>
> start 	(Wed Jul 11 22:33:44 IST 2018) with lapw0 (999/999 to go)
>
>     cycle 1 	(Wed Jul 11 22:33:44 IST 2018) 	(999/999 to go)
>
> >   lapw0  	(22:33:44) 35.0u 0.1s 0:35.17 99.9% 0+0k 0+43072io 0pf+0w
> >   lapw1     -c 	(22:34:19) 1042.1u 11.2s 17:33.43 99.9% 0+0k 88+657104io 1pf+0w
> >   lapw2    -c  	(22:51:53) 82.4u 3.3s 1:25.77 99.9% 0+0k 0+68104io 0pf+0w
> >   lcore	(22:53:19) 0.1u 0.0s 0:00.14 92.8% 0+0k 0+1296io 0pf+0w
> >   mixer	(22:53:19) 0.9u 0.0s 0:01.00 98.0% 0+0k 0+59728io 0pf+0w
> :ENERGY convergence:  0 0.00001 0
> :CHARGE convergence:  0 0.0001 0
> ec cc and fc_conv 0 0 0
>
>     cycle 2 	(Wed Jul 11 22:53:20 IST 2018) 	(998/998 to go)
>
> >   lapw0  	(22:53:20)  :WARNING: VX .gt. +1.0   1.78841730934546       5.146711999011247E-004
> 28.6u 0.1s 0:28.80 99.9% 0+0k 0+43072io 0pf+0w
> >   lapw1     -c 	(22:53:49) 1028.7u 11.6s 17:20.44 99.9% 0+0k 0+593024io 0pf+0w
> >   lapw2    -c  	(23:11:09) 82.3u 3.4s 1:25.82 99.9% 0+0k 0+68008io 0pf+0w
> >   lcore	(23:12:35) 0.1u 0.0s 0:00.14 100.0% 0+0k 0+1296io 0pf+0w
> >   mixer	(23:12:35)  Xtmp not one  1.849926922155102E-003
>  *Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003
>  Xtmp not one  1.849926922155102E-003*
> 0.9u 0.0s 0:00.98 97.9% 0+0k 0+59744io 0pf+0w
> :ENERGY convergence:  0 0.00001 0
> :CHARGE convergence:  0 0.0001 0
> ec cc and fc_conv 0 0 0
>
>     cycle 3 	(Wed Jul 11 23:12:37 IST 2018) 	(997/997 to go)
>
>
> Thanks
>
>
> Ajay Singh Verma
>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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