[Pw_forum] about vc-relax of graphite
Detlef Schmicker
d.schmicker at yahoo.de
Mon Mar 5 13:23:24 CET 2007
Hello NiuLi,
I had simelar problems. I reduced dt, and it worked.
Detlef
Am Montag, den 05.03.2007, 20:01 +0800 schrieb li niu:
> dear all:
> When optimizing lattice constant of the bulk graphite I met an error :
> ---------------------------------------------------
> from checkallsym : error # 3
> not orthogonal operation
> ---------------------------------------------------
> What is the reason? How to resolve it?
> any help will be appreciated
> NiuLi
> =================================================
> my input as follows:
> cat > graphite.vcrx.in << EOF
> &CONTROL
> calculation = "vc-relax",
> prefix = "graphite",
> pseudo_dir = "$PSEUDO_DIR",
> outdir = "$TMP_DIR",
> tstress = .true. ,
> tprnfor = .true. ,
> nstep = 65 ,
> etot_conv_thr = 1.0E-4 ,
> forc_conv_thr = 1.0D-3 ,
> dt = 100 ,
> /
> &SYSTEM
> ibrav = 4,
> celldm(1) =4.6336,
> celldm(3)=2.7243,
> nat= 4, ntyp= 1,
> ecutwfc =40
> /
> &ELECTRONS
> diagonalization = 'cg',
> conv_thr = 1.D-9,
> mixing_beta = 0.7D0,
> /
> &IONS
> pot_extrapolation = "second_order",
> wfc_extrapolation = "second_order",
> /
> &CELL
> cell_dynamics = 'damp-w',
> press = 0.0 ,
> wmass = 0.010 ,
> /
> ATOMIC_SPECIES
> C 12.0107 C.pz-vbc.UPF
> ATOMIC_POSITIONS {crystal}
> C 0.0000000 0.0000000 0.0000000
> C 0.0000000 0.0000000 0.5000000
> C 0.6666667 0.3333333 0.0000000
> C 0.3333333 0.6666667 0.5000000
> K_POINTS automatic
> 4 4 4 1 1 1
> EOF
> $ECHO " optimizing the lattice constant for bulk graphite...\c"
> $PW_COMMAND < graphite.vcrx.in > graphite.vcrx.out
> $ECHO " done"
>
>
> ______________________________________________________________________
> Mp3疯狂搜-新歌热歌高速下
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