<DIV>Dear Pr Blah&, thank you for your replay</DIV> <DIV>do you mean by "meaningfull structure " that i should change my structure? I try to find in letteratur anthor strucure for ZrNiH and if someone have this structure i will be grateful.</DIV> <DIV>sincerly yours</DIV> <DIV>*</DIV> <DIV>*In metallic hydrides H is negatively charged and a quite<BR>*"big" ion. Thus such small Me-H distances cannot be <BR>*correct.<BR><BR>*Use a meaningfull structure. (spacegroup, proper lattice parameter<BR>*Ang/bohr !!), positions of H,...<BR>><I> Dear users,<BR></I>><I> I am a biginner in WIEN2k_01 code i try to use it in<BR></I>><I> my work about storage of hydrogene. I have do the<BR></I>><I> quick start exemple (TiC) and its OK, then a bigun to </I>><I> study ZrNi and its ok also. But when I do the<BR></I>><I> calculation of ZrNiH it 's not ok.<BR></I>><I> Well i have used the Orthorbic structur for ZrNiH (see </I>><I> the case .struc below), the NN
distance is 1.44 so i<BR></I>><I> have not a greatt choise for Rmt so at first I try for<BR></I>><I> Zr 0.9 and for H 0.54 but I have the famous warning:<BR></I>><I> 0.506328 core electrons leak out of MT-sphere and also<BR></I>><I> the warning for good atomic total energies ..etc. of<BR></I>><I> corse i change the Ecore (between -6.0 ~-10.0) but<BR></I>><I> nothing.<BR></I>><I> I try againe to minimise the leak out electron and<BR></I>><I> the best cobinaison of RMT (Zr H )is <BR></I>><I> 1.19 and 0.25 with warning: 6.58721307987755E-002<BR></I>><I> core electrons leak out of MT-sphere!!!! and a warning<BR></I>><I> of H atom good atomic total energies you should<BR></I>><I> probably change the radial mesh etc... i have continue<BR></I>><I> the Initialisation calculation and I have change the<BR></I>><I> Rmt*Kmax to 3.0 and Gmax to 20 (what was suggegested<BR></I>><I> in mailliste) but i have got Gmin gt Gmax, so i
have<BR></I>><I> changed Rmt*Kmax to 2. it seems ok(Gmax£ gt Gmin).<BR></I>><I> When I run the SCF excuting: run_lapw -cc 0.0001<BR></I>><I> LAPW0 END<BR></I>><I> SELECT -Error<BR></I>><I> the error in Lapw1.error is :<BR></I>><I> 'SELECT' – no energy limite found for L=0<BR></I>><I> 'SELECT' – E-bottom -5.96500 E-top -200.0000<BR></I>><I> I try all the advices found in the mailist,I have<BR></I>><I> searched the archives but I couldn't solve my problem<BR></I>><I> that way.<BR></I>><I> thank you <BR></I>><I> ZrNiH
<BR></I>><I> <BR></I>><I> CXY LATTICE,NONEQUIV. ATOMS: 3 <BR></I>><I> 63 Cmcm <BR></I>><I> MODE OF CALC=RELA <BR></I>><I> <BR></I>><I> 6.198304 18.972858 8.012442 90.000000 90.000000<BR></I>><I>
90.000000 <BR></I>><I> ATOM= -1: X=0.00000000 Y=0.13900000 Z=0.25000000<BR></I>><I> MULT= 2 ISPLIT= 8<BR></I>><I> -1: X=0.00000000 Y=0.86100000 Z=0.75000000<BR></I>><I> Zr NPT= 781 R0=0.00001000 RMT= 1.1900 <BR></I>><I> Z: 40.0 <BR></I>><I> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000<BR></I>><I> 0.0000000 0.0000000
1.0000000<BR></I>><I> 1.0000000 0.0000000 0.0000000<BR></I>><I> ATOM= -2: X=0.00000000 Y=0.41800000 Z=0.25000000<BR></I>><I> MULT= 2 ISPLIT= 8<BR></I>><I> -2: X=0.00000000 Y=0.58200000 Z=0.75000000<BR></I>><I> Ni NPT= 781 R0=0.00001000 RMT= 2.5000 <BR></I>><I> Z: 28.0 <BR></I>><I> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000<BR></I>><I> 0.0000000
0.0000000 1.0000000<BR></I>><I> 1.0000000 0.0000000 0.0000000<BR></I>><I> ATOM= -3: X=0.00000000 Y=0.21500000 Z=0.25000000<BR></I>><I> MULT= 2 ISPLIT= 8<BR></I>><I> -3: X=0.00000000 Y=0.78500000 Z=0.75000000<BR></I>><I> H NPT= 781 R0=0.00010000 RMT= 0.2500 <BR></I>><I> Z: 1.0 <BR></I>><I> LOCAL ROT MATRIX: 0.0000000 1.0000000
0.0000000<BR></I>><I> 0.0000000 0.0000000 1.0000000<BR></I>><I> 1.0000000 0.0000000 0.0000000<BR></I>><I> 8 NUMBER OF SYMMETRY OPERATIONS<BR></I>><I> -1 0 0 0.0000000<BR></I>><I> 0-1 0 0.0000000<BR></I>><I> 0 0-1 0.0000000<BR></I>><I> 1<BR></I>><I> -1 0 0 0.0000000<BR></I>><I> 0 1 0 0.0000000<BR></I>><I> 0 0 1 0.0000000<BR></I>><I> 2<BR></I>><I> 1 0 0 0.0000000<BR></I>><I> 0-1 0 0.0000000<BR></I>><I> 0 0-1 0.0000000<BR></I>><I> 3<BR></I>><I> 1 0 0
0.0000000<BR></I>><I> 0 1 0 0.0000000<BR></I>><I> 0 0 1 0.0000000<BR></I>><I> 4<BR></I>><I> -1 0 0 0.0000000<BR></I>><I> 0-1 0 0.0000000<BR></I>><I> 0 0 1 0.5000000<BR></I>><I> 5<BR></I>><I> -1 0 0 0.0000000<BR></I>><I> 0 1 0 0.0000000<BR></I>><I> 0 0-1 0.5000000<BR></I>><I> 6<BR></I>><I> 1 0 0 0.0000000<BR></I>><I> 0-1 0 0.0000000<BR></I>><I> 0 0 1 0.5000000<BR></I>><I> 7<BR></I>><I> 1 0 0 0.0000000<BR></I>><I> 0 1 0 0.0000000<BR></I>><I> 0 0-1 0.5000000<BR></I>><I> 8<BR></I>><I> <BR></I>><I> <BR></I>><I> __________________________________________________<BR></I>><I> Do You Yahoo!?<BR></I>><I> Tired of spam? Yahoo!
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