[Pw_forum] Invalid lattice parameters error

[Lex Kemper]

Hi Vahid,

Please read the manual carefully. You should specify either a 
combination of celldm(i)s (including celldm(1) !), or the 
CELL_PARAMETERS block. Not both.

Lex Kemper
Department of Physics
University of Florida

Vahid Askarpour wrote:
> Dear forum members,   
> 
> The unit cell I'm using is triclinic (a=9.127 angstrom, b=5.519 angstrom, c=7.310 angstrom, alpha=89.99, beta=89.97, gamma=53.22). From the INPUT_PW file, I have set up the following input file but upon running, I get the error message [ from  iosys  : error #      1       invalid lattice parameters ( celldm or a ) : ]
> 
> HI
> P1
> &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     prefix='HI'
>     pseudo_dir='./'
>     tprnfor=.true.
> /
> &system
>     ibrav = 14, celldm(2) = 0.5988224025,
>                     celldm(3) = 0.8010074809,
>                     celldm(4) = 0.0000614269,
>                     celldm(5) = 0.0003768014,
>                     celldm(6) = 0.5987680123,
>     nat= 16, ntyp= 2,
>     ecutwfc = 25, ecutrho=100
> /
> &electrons
> !    startingwfc='file'
> !    startingpot='file'
>     conv_thr = 1.0e-8
>     mixing_beta = 0.7
>     mixing_mode = 'plain'
> /
> ATOMIC_SPECIES
>  H   1.008 H.pbe-van_bm.UPF
>  I   126.9045 I.pbe-met-bw.UPF
> ATOMIC_POSITIONS { crystal }
> H  0.5410207170436070  0.2731428788748004  0.9812405064657934
> H  0.2703280018862530  0.0318734311508943  0.9811470399403316
> H  0.2966381896088398  0.5428274133060331  0.9813688770166042
> H  0.0305193255654289  0.2972402363284921  0.9812162736639934
> H  0.5240191380861352  0.2821804440402000  0.4810349452297299
> H  0.7901457291072584  0.5278026483551734  0.4809733355175832
> H  0.5503375668794302  0.7931413098225334  0.4809973787092623
> H  0.2796395683865633  0.5518707364781123  0.4810673549134845
> I  0.0287228720900162  0.0281729883454607  0.9810579054121011
> I  0.5468852020128577  0.0307440392015779  0.9811054652563451
> I  0.5421524600906093  0.5489875444131580  0.9811619723365439
> I  0.0254587527869568  0.5437654990654623  0.9811359888414298
> I  0.2785043683854438  0.2760237825195679  0.4811252184426305
> I  0.7951973666149109  0.2812631211428072  0.4811251339825996
> I  0.7919429686844875  0.7968531100249291  0.4811360286455067
> I  0.2737842053792243  0.7942598243358985  0.4811316491123244
> K_POINTS {automatic}
>  4 4 4  0 0 0
> CELL_PARAMETERS { cubic }
> 9.12786342452      0.00000000000     0.00000000000
> 3.27213632473      4.37713934806     0.00000000000
> 0.00382822633     -0.00126841112     7.31099888769
> 
> I appreciate any suggestions you may have.
> 
> Regards,
> 
> Vahid 
> Dalhousie University, Halifax
> 
> 
>       
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