The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Bahattin Erdinc,

Please post your questions to ABINIT forum ML,
not to my personal e-mail address, to share your problems
with the subscribers. Moreover, I may not be available
to reply to your questions always ... In such case,
you may still have chance to receive replies from the ML.

Well, back to your question ;  Your geometry is wrong ...
Your "rprim" (and acell) gives a tetragonal cell, not trigonal ...
Why don't we use "acell" and "angdeg" ? etc.
(for example,
 i) set acell 3*(lattice const), angdeg 3*(lattice angle, about 56?)
 This is to set the primitive cell of the trigonal system ...

 ii) set acell 2*(lattice const a) (lattice const c)
     angdeg 90 90 120
 spgroup 161 (<-- please set your LiNbO3 crystal group),
 see the help file for input variables,
 http://www.abinit.org/Infos_v4.6/keyhr.html
 http://www.abinit.org/Infos_v4.6/vargeo.html#spgroup
 http://www.abinit.org/Infos_v4.6/spacegrouphelpfile.html (*)
 then, you will need to refer to the "content" page of (*)
 for example, in the case of #161,
 SPGROUP SPGAXOR SPGORIG BRVLTT INTERNATIONAL SCHOENFLIES ORDER
161     1       1       7       R3c_H   C3v6    18
161     1       2       7       R3c_R   C3v6    6
(Please check the parameters, spgroup, spgaxor, spgorig, brvltt.
 you might want to check the meaning of  "brvltt -1" as well as  
"chkprim")

The rest (setting xred) may be left as your homework ...
Give it a try ! ;-)

Good luck,
Masayoshi

On 2006/02/06, at 21:11, Bahattin Erdinc wrote:

> Dear Masayoshi Mikami
>
> hello, I study the band structure of LiNbO3 by "ab initio", but  "ab
> initio"is  given as P 1 (# 1); Bravais aP (primitive triclinic) the  
> space
> group of LiNbO3. However, the space group of LiNbO3 is primitive  
> trigonal,
> and etot is not converged. "input variable" generated for the band
> structure of LiNbO3 is given as
> following. where do I do mistake. thank you for help.
>
>  Crystalline LiNbO3: computation of the band structure
>
> ndtset 2
> kptopt1 1
> nshiftk1 4
> shiftk1  0.5 0.5 0.5
>          0.5 0.0 0.0
>          0.0 0.5 0.0
>          0.0 0.0 0.5
> ngkpt1  4 4 4
> prtden1  1
> toldfe1  1.0d-6
> prteig2 1ETOT is not converenged
> iscf2    -2
> getden2  -1
> kptopt2  -1
> nband2   60
> ndivk2   10
> kptbounds2  0.0  0.0  0.0 # Gama point
>             0.0  0.5  0.0 # X point
> tolwfr2  1.0d-12
> enunit2  1
> acell  9.98  9.98  25.61
> rprim  1.0   0.0    0.0
>        0.0   1.0    0.0
>        0.0   0.0    1.0
> ntypat 3
> znucl 41 3 8
> natom 10
> typat 1 1 2 2 3 3 3 3 3 3
> xred
>      0.0    0.0    0.0
>      0.0    0.0    0.5
>      0.0    0.0    0.281
>      0.0    0.0    0.781
>     -0.278 -0.127  0.401
>      0.029  0.304  0.401
>      0.249 -0.177  0.401
>      0.299  0.127  0.568
>     -0.039 -0.323  0.568
>     -0.259  0.196  0.568
> ecut 40
> nstep 160
>
> ##############################################
>
> DATASET    1 : space group P1 (#  1); Bravais aP (primitive triclinic)
> ======================================================================= 
> =========
>  Values of the parameters that define the memory need for DATASET  1.
>    intxc =         0  ionmov =         0    iscf =         5     ixc =
>      7
>   lmnmax =         3   lnmax =         3   mband =        28  mffmem =
>      1
> P  mgfft =       150   mkmem =        32 mpssoang=         3     mpw =
>  30862
>   mqgrid =      1201   natom =        10    nfft =    540000    nkpt =
>     32
>   nloalg =         4  nspden =         1 nspinor =         1  nsppol =
>      1
>     nsym =         1  n1xccc =         0  ntypat =         3  occopt =
>      1
> ======================================================================= 
> =========
> P This job should need less than                     542.373 Mbytes of  
> memory.
>   Rough estimation (10% accuracy) of disk space for files :
>   WF disk file :    421.943 Mbytes ; DEN or POT disk file :      4.122  
> Mbytes.
> ======================================================================= 
> =========
>
>
>  DATASET    2 : space group P1 (#  1); Bravais aP (primitive triclinic)
> ======================================================================= 
> =========
>  Values of the parameters that define the memory need for DATASET  2.
>    intxc =         0  ionmov =         0    iscf =        -2     ixc =
>      7
>   lmnmax =         3   lnmax =         3   mband =        40  mffmem =
>      1
> P  mgfft =       150   mkmem =        11 mpssoang=         3     mpw =
>  30860
>   mqgrid =      1201   natom =        10    nfft =    540000    nkpt =
>     11
>   nloalg =         4  nspden =         1 nspinor =         1  nsppol =
>      1
>     nsym =         1  n1xccc =         0  ntypat =         3  occopt =
>      1
> ======================================================================= 
> =========
> P This job should need less than                     278.880 Mbytes of  
> memory.
>   Rough estimation (10% accuracy) of disk space for files :
>   WF disk file :    207.192 Mbytes ; DEN or POT disk file :      4.122  
> Mbytes.
> ======================================================================= 
> =========
> ....................
> .............
> .............
>
>
>
>
>      iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    
>  maxfor
>  ETOT  1  -105.52535082865    -1.055E+02 1.372E-01 7.530E+05 6.796E-01
> 6.796E-01
>  ETOT  2  -104.85933993648     6.660E-01 3.466E-01 8.168E+05 1.670E+00
> 1.149E+00
>  ETOT  3  -108.27697650442    -3.418E+00 1.491E-01 7.492E+05 3.858E-01
> 8.393E-01
>  ETOT  4  -109.76873633985    -1.492E+00 3.125E-02 7.234E+05 2.385E-01
> 7.071E-01
>  ETOT  5  -117.05998809911    -7.291E+00 1.168E-01 8.029E+04 1.727E+00
> 1.050E+00
>  ETOT  6  -117.87297368621    -8.130E-01 1.804E-02 7.624E+04 5.952E-02
> 1.011E+00
>  ETOT  7  -111.22747727118     6.645E+00 7.777E-03 6.725E+05 1.438E+00
> 5.413E-01
>  ETOT  8  -118.50118896744    -7.274E+00 1.936E-02 7.248E+04 8.584E-01
> 1.286E+00
>  ETOT  9  -119.03273316090    -5.315E-01 1.366E-01 2.246E+04 6.993E-01
> 5.869E-01
>  ETOT 10  -114.82390238931     4.209E+00 2.121E-01 2.237E+05 9.389E-01
> 3.520E-01
>  ETOT 11  -112.74605705255     2.078E+00 3.405E-02 3.940E+05 8.193E-01
> 1.171E+00
>  ETOT 12  -110.54804749929     2.198E+00 1.532E-02 5.615E+05 4.217E-01
> 7.497E-01
>  ETOT 13  -106.44978092285     4.098E+00 1.524E-02 7.686E+05 7.753E-01
> 1.525E+00
>  ETOT 14  -102.84860205090     3.601E+00 7.774E-02 9.691E+05 8.499E-01
> 6.750E-01
>  ETOT 15  -118.96636156443    -1.612E+01 1.233E-02 6.434E+04 6.507E-01
> 3.855E-02
>  ETOT 16  -119.71956203654    -7.532E-01 6.395E-02 3.450E+04 4.177E-01
> 3.934E-01
>  ETOT 17  -117.64587573936     2.074E+00 4.641E-02 1.958E+05 1.248E-01
> 2.744E-01
>  ETOT 18  -119.45623962313    -1.810E+00 5.048E-03 2.403E+04 8.573E-01
> 5.887E-01
>  ETOT 19  -116.33939845768     3.117E+00 5.856E-03 2.940E+05 9.054E-01
> 3.262E-01
>  ETOT 20  -119.71019148416    -3.371E+00 8.596E-04 4.957E+04 2.446E-01
> 1.444E-01
>  ETOT 21  -119.14416110765     5.660E-01 3.477E-03 5.365E+04 3.047E-01
> 2.327E-01
>  ETOT 22  -119.51350239357    -3.693E-01 1.123E-03 3.412E+04 7.254E-02
> 1.602E-01
>  ETOT 23  -119.20191157444     3.116E-01 8.905E-04 5.351E+04 5.860E-02
> 1.805E-01
>  ETOT 24  -119.90039887503    -6.985E-01 5.939E-04 1.568E+04 8.468E-02
> 9.584E-02
>  ETOT 25  -120.20079805590    -3.004E-01 6.592E-04 2.616E+03 5.937E-02
> 6.630E-02
>  ETOT 26  -120.24215227604    -4.135E-02 3.605E-04 3.048E+03 2.257E-02
> 8.638E-02
>  ETOT 27  -119.76569910827     4.765E-01 2.522E-04 4.691E+04 9.265E-02
> 1.322E-01
>  ETOT 28  -120.23871406994    -4.730E-01 1.431E-04 7.348E+03 7.137E-02
> 9.158E-02
>  ETOT 29  -120.24525368678    -6.540E-03 7.659E-05 6.049E+03 2.109E-02
> 9.182E-02
>  ETOT 30  -120.24815732601    -2.904E-03 8.578E-05 4.996E+03 1.080E-02
> 9.095E-02
>  ETOT 31  -120.18748165318     6.068E-02 9.830E-05 1.292E+04 2.542E-02
> 1.017E-01
>  ETOT 32  -120.21235095015    -2.487E-02 9.958E-05 1.074E+04 7.027E-03
> 9.561E-02
>  ETOT 33  -119.00391222642     1.208E+00 1.551E-03 9.588E+04 1.204E-01
> 1.716E-01
>  ETOT 34  -120.22374485959    -1.220E+00 1.191E-04 9.834E+03 1.228E-01
> 9.148E-02
>  ETOT 35  -118.79363177150     1.430E+00 4.736E-04 1.139E+05 1.326E-01
> 1.814E-01
>  ETOT 36  -120.22918166226    -1.436E+00 8.128E-05 9.439E+03 1.334E-01
> 8.910E-02
>  ETOT 37  -118.69694606442     1.532E+00 1.679E-04 1.219E+05 1.384E-01  
> 1.864E
> ..................
> .............
> ..............