dear all,
after?the relaxationof my structure,?I noticed the position of one oxygens atom
along the z-direction became greater than celldm(3) wich is?physically
impossible.
celldm(3)=2.992
O(0.2981? 0.7355? 2.9597) =>after relax O(0.385...? 0.781...? 3.0147).
What could that mean?
here?are??input and?output informations. Please don't pay attention to the
Warning card in the output, I fix it but?the position of that oxygen is still
out off 2.299.
?
?/
?&system
??? ibrav=9
??? celldm(1)=10.45,
??? celldm(2)=0.994,
??? celldm(3)=2.992,
??? nat=18
??? ntyp=3
??? ecutwfc=35.0
??? ecutrho=200.0,
?/
?&electrons
??? conv_thr = 1e-6,
??? mixing_beta=0.7,
?/
?&ions
?/
ATOMIC_SPECIES
?
? W???? 183.84??? W.pz-bhs.UPF
? Bi??? 208.98??? 083-Bi-ca-d-vgrp_ji.uspp.UPF
? O???? 15.9994?? O.pz-van_ak.UPF
?
ATOMIC_POSITIONS alat
W??????? 0.000000000?? 0.000000000?? 0.000000000 0 0 0
W??????? 0.000000000?? 0.497000000?? 1.496000000 0 1 1
Bi?????? 0.994700000?? 0.508500000?? 0.515300000
Bi?????? 0.994700000?? 0.485500000?? 2.476700000
Bi?????? 0.994700000?? 0.982500000?? 2.011300000
Bi?????? 0.994700000?? 0.011500000?? 0.980700000
O??????? 0.075300000?? 0.952900000?? 0.323100000
O??????? 0.075300000?? 0.041100000?? 2.668900000
O??????? 0.075300000?? 0.538100000?? 1.819100000
O??????? 0.075300000?? 0.455900000?? 1.172900000
O??????? 0.277100000?? 0.253500000?? 2.243700000
O??????? 0.277100000?? 0.740500000?? 0.748300000
O??????? 0.277100000?? 0.243500000?? 0.747700000
O??????? 0.277100000?? 0.750500000? ?2.244300000
O??????? 0.298100000?? 0.735500000?? 2.959700000
O??????? 0.298100000?? 0.258500000?? 0.032300000
O??????? 0.298100000?? 0.755500000?? 1.463700000
O??????? 0.298100000?? 0.238500000?? 1.528300000
K_POINTS{automatic}
? 6 6 2 1 1 1
?
???? Program PWSCF???? v.3.2.3? starts ...
?????? Ultrasoft (Vanderbilt) Pseudopotentials
???? Current dimensions of program pwscf are:
???? ntypx = 10?? npk = 40000? lmax =? 3
???? nchix =? 6? ndmx =? 2000? nbrx = 14? nqfx =? 8
Warning: card K_POINTS{AUTOMATIC} ignored
Warning: card?? 6 6 2 1 1 1 ignored
???? gamma-point specific algorithms are used
???? bravais-lattice index???? =??????????? 9
???? lattice parameter (a_0)?? =????? 10.4500? a.u.
???? unit-cell volume????????? =??? 1696.9414 (a.u.)^3
???? number of atoms/cell????? =?????????? 18
???? number of atomic types??? =??????????? 3
???? kinetic-energy cutoff???? =????? 35.0000? Ry
???? charge density cutoff???? =???? 200.0000? Ry
???? convergence threshold ????=????? 1.0E-06
???? beta????????????????????? =?????? 0.7000
???? number of iterations used =??????????? 8? plain???? mixing
???? Exchange-correlation????? =? SLA? PZ?? NOGX NOGC (1100)
???? nstep???????????????????? =?????????? 50
???? celldm(1)=? 10.450000? celldm(2)=?? 0.994000? celldm(3)=?? 2.992000
???? celldm(4)=?? 0.000000? celldm(5)=?? 0.000000? celldm(6)=?? 0.000000
???? crystal axes: (cart. coord. in units of a_0)
?????????????? a(1) = (? 0.500000? 0.497000? 0.000000 )?
?????????????? a(2) = ( -0.500000? 0.497000? 0.000000 )?
?????????????? a(3) = (? 0.000000? 0.000000? 2.992000 )?
???? reciprocal axes: (cart. coord. in units 2 pi/a_0)
?????????????? b(1) = (? 1.000000? 1.006036? 0.000000 )?
?????????????? b(2) = ( -1.000000? 1.006036? 0.000000 )?
?????????????? b(3) = (? 0.000000? 0.000000? 0.334225 )??
?????
???? 4 Sym.Ops. (no inversion)
???
???? entering subroutine stress ...
????????? total?? stress? (Ry/bohr**3)? ?????????????????(kbar)???? P=? 219.52
?? 0.00240206?? 0.00000000?? 0.00000000??????? 353.35????? 0.00????? 0.00
?? 0.00000000?? 0.00197220?? 0.00000000????????? 0.00??? 290.12????? 0.00
?? 0.00000000?? 0.00000000?? 0.00010257????????? 0.00????? 0.00???? 15.09
???? The maximum number of steps has been reached.
???? End of BFGS Geometry Optimization
CELL_PARAMETERS (alat)
?? 0.500000000?? 0.497000000?? 0.000000000
? -0.500000000?? 0.497000000?? 0.000000000
?? 0.000000000?? 0.000000000?? 2.992000000
ATOMIC_POSITIONS (alat)
W??????? 0.000000000?? 0.000000000?? 0.000000000
W??????? 0.000000000?? 0.497000000?? 1.496000000
Bi?????? 0.884736162?? 0.286360920?? 0.513309795
Bi?????? 0.884736162?? 0.707639080?? 2.478690205
Bi?????? 0.884736162?? 1.204639080?? 2.009309795
Bi?????? 0.884736162? -0.210639080?? 0.982690205
O??????? 0.114341213?? 0.998396235?? 0.303938731
O??????? 0.114341213? -0.004396235?? 2.688061269
O??????? 0.114341213?? 0.492603765?? 1.799938731
O??????? 0.114341213?? 0.501396235?? 1.192061269
O ???????0.136327487?? 0.459631702?? 2.459832528
O??????? 0.136327487?? 0.534368298?? 0.532167472
O??????? 0.136327487?? 0.037368298?? 0.963832528
O??????? 0.136327487?? 0.956631702?? 2.028167472
O??????? 0.385241009?? 0.781832443?? 3.014719481
O??????? 0.385241009?? 0.212167557? -0.022719481
O??????? 0.385241009?? 0.709167557?? 1.518719481
O??????? 0.385241009?? 0.284832443?? 1.473280519
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