[Pw_forum] vc-relax of graphite
lan haiping
lanhaiping at gmail.com
Mon Mar 12 18:13:19 CET 2007
Dear Niu Li,
In your input file that diagonalization is 'cg', but warnning information
is related to 'david' scheme. I cannot understand it ..
another suggestion to your input setting is about kpoints. i think 4x4
mesh grids are not enough for x-y plane, and you should set more dense...
hope help
regards.
h.p
On 3/12/07, li niu <niuli1978 at yahoo.com.cn> wrote:
>
> dear Paolo,
>
> When I used a symmetry-conservin algorithm, cell_dynamics = 'damp-w' ,
> I still met the same error :
> -------------------------------------------------------------------------
> from checkallsym : error # 3
> not orthogonal operation
> ------------------------------------------------------------------------
> And when using "nosym = .true.", I met a warning:
> iteration # 1 ecut= 40.00 Ry beta=0.70
> Davidson diagonalization with overlap
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 1 eigenvalues not converged
> WARNING: 1 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 1 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 1 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 1 eigenvalues not converged
> WARNING: 1 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 1 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 1 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> WARNING: 2 eigenvalues not converged
> ethr = 1.00E-06, avg # of iterations = 19.8
> negative rho (up, down): 0.381E-03 0.000E+00
> total cpu time spent up to now is 626.96 secs
> WARNING: integrated charge= 10.59801382, expected= 16.00000000
>
> -----------------------------------------------------------------------------------------------
> from electrons : error # 1
> charge is wrong
>
> -----------------------------------------------------------------------------------------------
> stopping ...
>
> Now I don't know how to optimize lattice constant of the bulk graphite.
> Please give me some help.thanks!
> Niu Li
> =====================================================
> 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"
> ================================================================
>
>
> ------------------------------
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>
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
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