The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drh@bell-labs.com>]

Dear ??,

ecut of 8.0 is far too small for the Ag d electrons.  Try some 
convergence tests on something simple like bulk Ag before you try the 
cluster again.  I'm guessing you'll need 20-30 to get reasonable bond 
lengths.

Don Hamann

tlahuicef@yahoo.com wrote:

> Hi all of you .
> I found a file in this forum about Ag8 cluster.
> I tried to run it and i got geometries to far from de ideal i use like input. 
> The input geometry got around 2 angstrom distance between atoms.
> Can somebody give me an advance?
> I USED THE   Troullier-Martins psp for element  Ag
> Thanks .
>
> *********************
> #Ag Cluster optimization
>
> ndtset 6    
>            
>
> localrdwf 1  
> tsmear 0.04  
> occopt 4     
> ionmov 9     
>             
> iscf 5       
> ntime 100    
> dtion 100    
> nline 10     
>
> friction 0.0006 
> mdwall 9.0      
> delayperm 200000 
> signperm 1      
>
> mditemp1 3000 
> mdftemp1 2500 
> tolvrs1 1.0d-2
>
> mditemp2 2500
> mdftemp2 2000
> getxcart2 -1  
> getvel2 -1
> tolvrs2 1.0d-2
>
> mditemp3 2000
> mdftemp3 1500
> getxcart3 -1
> getvel3 -1
> tolvrs3 1.0d-2
>
> mditemp4 1500
> mdftemp4 1000
> getxcart4 -1
> getvel4 -1
> tolvrs4 1.0d-2
>
> mditemp5 1000
> mdftemp5 500
> getxcart5 -1
> getvel5 -1
> tolvrs5 1.0d-2
>
> mditemp6 500
> mdftemp6 0
> getxcart6 -1
> getvel6 -1
> tolvrs6 1.0d-2
>
>
> nsym 1
> kpt 0 0 0     
> nkpt 1
> acell 3*10.0
> rprim 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.0
> natom 8
> typat 8*1 
> nband 50
> ntypat 1
> znucl 47
>
>
> xcart 5.000000000 4.301809057 7.177053398
> 7.177053398 5.698190943 5.000000000
> 5.000000000 7.643092678 6.677619295
> 2.822946602 5.698190943 5.000000000
> 5.000000000 7.643092679 3.322380705
> 3.322380705 2.356907321 5.000000000
> 5.000000000 4.301809057 2.822946602
> 6.677619295 2.356907322 5.000000000
>
> ecut 8.0   
> nstep 50
> *********************
> these are the final geometries.
> i thought the last one will be close to 2.8 angstrom bond lenght.
>
> xangst1   9.3150245384E+00  2.8825833726E+00 -1.1370023253E+00
>             -1.2327689802E+00  4.4018090708E+00 -4.5307884087E+00
>              5.2902380086E+00 -1.8710492664E-01  7.7390088979E+00
>             -1.4072905290E-01  7.6279277881E+00  7.9444184493E+00
>              1.0075861119E+00  3.8936511902E-01 -4.2342247902E+00
>             -4.7285208422E+00  1.0169108700E+00 -3.0915316275E+00
>              9.1900086044E+00  2.8274051627E+00  4.1837760953E-01
>              2.2551237233E+00  9.7407308604E+00  1.9210224737E+00
>    xangst2  -1.7597147519E-01  7.3557082760E-01 -4.3471877408E+00
>              5.0251176584E+00  5.6298585680E+00  4.4458056089E+00
>              6.1766534561E+00  6.5224501318E+00  7.4267124779E-02
>              7.5214118582E+00 -4.2789416358E+00  4.4482314886E+00
>              3.1476450213E+00  2.1671776176E+00 -2.1722790726E+00
>              4.1777001589E+00  6.0304010098E+00  4.6148813974E+00
>              9.9960872165E+00  9.1330502948E+00  7.4799724260E+00
>             -3.6694522591E+00  5.9420426263E+00 -2.0510616855E+00
>    xangst3  -5.6064678553E-01  3.0006755303E-01  7.6745202706E-01
>             -2.6626147004E-01  2.9806065524E+00 -4.9550380792E+00
>             -1.3634549298E+00  2.4127220630E+01 -2.3748489264E+01
>             -2.8048799032E+00 -3.7490925777E+00 -2.4560182529E+00
>              4.7403771267E+00 -1.5863322714E+00  8.2363869111E-01
>              8.9579167249E+00  3.7196818484E+00 -3.1648497570E+00
>              2.2713575357E+00  4.8828781899E+00 -2.5365846535E-01
>              1.3761042654E+01 -1.9396231086E+01  2.8489905757E+01
>    xangst4   1.8440679677E+00 -1.2086367550E+00  9.9890851036E-01
>              7.6878089521E+00  4.3415537412E-01  9.4529124389E+00
>              3.9768720365E+00  2.4139806440E+01 -2.3767246406E+01
>              5.2255197789E+00  4.7257132569E+00 -2.8401922117E+00
>              8.4340626753E+00  9.5808531590E+00  8.7972817531E+00
>              7.7774909488E+00  2.3042783152E-02  8.4069624477E+00
>              1.6411309376E+00  6.7703765595E-02  4.4829038317E+00
>              3.4256600227E+00 -1.9385331162E+01  7.8316011996E+00
>    xangst5  -1.6868920644E+00  7.2892610110E+00  2.1652406816E+00
>              4.8860744429E+00  7.2147818991E+00  8.8018805233E+00
>              3.5983142619E+00  2.4149489548E+01 -2.3886433439E+01
>             -1.0699657614E+00 -3.4892323649E+00  8.5898004208E+00
>              3.6001859467E+00 -3.7920832784E+00 -4.3312281140E+00
>              4.7231897983E-01  2.8358252110E+00 -1.2412275364E+00
>              3.6054480296E+00  8.5292495257E+00  7.1033756595E+00
>             -3.7922061045E+00 -1.9469580447E+01  6.2366667274E+00
>    xangst6   6.2898681111E+00  6.5186230234E+00  1.0185779221E+01
>              4.2820313546E+00 -3.6417572323E+00 -2.2010079186E+00
>              9.1218893971E+00  2.4241245813E+01 -2.3835529368E+01
>              1.8168287211E+00  8.5087200167E+00 -1.0879804021E+00
>              1.4919389341E+00 -2.6103708706E+00  9.5907752803E+00
>              7.7630375087E+00  9.5191509720E+00  9.4119160487E+00
>              9.9995673372E+00  7.9001422169E+00  7.3162636317E+00
>             -4.7249864995E+00 -1.9466324744E+01  2.0869386582E+00
>  


--
D. R. Hamann                            Phone: 908-582-4454
Director, Theoretical Materials         Fax:   908-582-4868
 Physics Research (retired)             email: drh@physics.bell-labs.com
Bell Laboratories 
Lucent Technologies
700 Mountain Ave, Room 1D-371
Murray Hill, NJ 07974-0636 USA