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
