[Wien] Version 7.1

[Peter Blaha]

Thanks for this email.
Yes I can confirm this problem in dstart.f and it should simply read:
rhok=(0.d0,0.d0)

I've also fixed the "elast"-package (see a previous thread in the 
mailing list) (anaelast.f in SRC_elast). It worked only, when MULT=1 for 
all atoms, but failed otherwise.

Finally, I forgot to mention on the update page, that we introduced a 
new format for case.klist (SRC_kgen). SRC_lapw1 (inilpw.f) has been 
updated and can deal with both, the old and new format. But of course 
the old versions of lapw1 will NOT work properly with the new format. Be 
aware, that the code might even run !!, but since it reads klist 
incorrectly it will have a wrong k-mesh.
So in essence: When running with OLD sources, don't use the NEW 
initialization.

PS: It happened to me just today, that I initialized a new case locally 
(with new sources), and then shipped it to a compute-cluster where we 
still had the old sources !! -- Desaster --

The corrected sources of dstart and elast (and of the whole WIEN2k 
package) are on the web. (Version is now called 7.1a)

Regards

Yongbin Lee schrieb:
>  Dear WIEN-users
>    The "dstart" of WIEN2k_07 seems to have a problem.
>   I have tested with "Lu"
>   A calculation with the initial charge that were created by new "dstart" had
> a problem in the first iteration but the calculation with "old dstart's"
> initital charge didn't show any problem.
> Here are the first iteration *.scf1up.
> 
> By new "dstart" initial charge,
>  
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Lu1
>           OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 0)=    0.3000
>              LAPW
>           E( 0)=    0.0775   E(BOTTOM)=    0.040   E(TOP)=    0.115
>              LOCAL ORBITAL
>           E( 1)=    1.1800   E(BOTTOM)=    1.180   E(TOP)= -200.000
>              LAPW
>           E( 1)=    0.3000
>              LOCAL ORBITAL
>           E( 3)=    2.8600   E(BOTTOM)=    2.860   E(TOP)= -200.000
>              LAPW
>           E( 2)=    0.9000
>              LAPW
> 
> By old "dstart" initial charge but new lapw0, lapw1
> 
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Lu1
>           OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
>           E( 0)=    0.3000
>              LAPW
>           E( 0)=   -3.4775   E(BOTTOM)=   -3.495   E(TOP)=   -3.460
>              LOCAL ORBITAL
>           E( 1)=   -1.3550   E(BOTTOM)=   -1.450   E(TOP)=   -1.260
>              LAPW
>           E( 1)=    0.3000
>              LOCAL ORBITAL
>           E( 3)=    0.3100   E(BOTTOM)=    0.290   E(TOP)=    0.330
>              LAPW
>           E( 2)=    0.9000
>              LAPW
> 
>  I have checked dstart.f of new version and I guess the line 236 of dstart is an
> uncompleted  initialization.
> It has to be completed like old one
>     
>    
>       do 110 ia=1,nat+1
>          DO 120 I=1,NWAVe
>             RHOK(I,ia)=(0.0D0,0.0D0)
>  120     CONTINUE
>  110  CONTINUE
> 
> not just
>       RHOK(I,ia)=(0.0D0,0.0D0)
> 
>   Sincerely
>  Yongbin   
> 
> 
> 
>  
>> Dear WIEN2k users,
>>
>> A new version, WIEN2k_07.1 is ready for download.
>>
>> Highlights:
>> batch-mode for init_lapw;
>> hybrid-methods for correlated electrons (may replace LDA+U)
>> SRC_lapw0: fixes for charged cells, electric field, speedup
>> SRC_lapwdm: more accurate orbital and dipolar hyperfine fields
>> SRC_lcore: increased precision in printout. Much more stable (in 
>> particular for heavier elements), but may change :ENE in comparison to 
>> previous versions
>>
>> Please see the update page of www.wien2k.at for details.
>>
>> Thanks to all contributions
>>
>> Best regards
>>
>> PS: Since a new year has started a reminder: Please submit your papers 
>> where WIEN2k was used into our website at  http://www.wien2k.at/papers
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
> 
> 
> 
> 
> 
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