[Pw_forum] hello, I have a error message about Fermi surface by xcrysden ?
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Wed Feb 13 11:40:49 CET 2008
Hi,
Can you please send me your output files to have a
look at?
Bests,
Eyvaz.
--- r95222066 at ntu.edu.tw wrote:
> Dear all,
> I have a error message about Fermi surface by
> xcrysden
>
> Here is my input file detail (PS:the file is little
> larger)
>
> a.NaV2O4.scf
>
> &control
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir = './',
> outdir='./',
> prefix='nav2o4'
> /
> &system
> ibrav = 8, celldm(1)
> =17.253962,celldm(2)=0.315912,celldm(3)=1.164067,
> nat=28 , ntyp= 3,
> ecutwfc = 40.0,
> starting_magnetization(1)=0.1,
> starting_magnetization(2)=1,
> starting_magnetization(3)=0.1,
> occupations='smearing', smearing='mp',
> degauss=0.02
> /
> &electrons
> conv_thr = 1.0e-4,
> mixing_beta = 0.05,
> electron_maxstep=80,
> diagonalization= 'cg'
> /
> ATOMIC_SPECIES
> Na 22.9878 Na.pbe-sp-van_ak.UPF
> V 50.9415 V.pbe-n-van.UPF
> O 15.9994 O.pbe-rrkjus.UPF
> ATOMIC_POSITIONS (crystal)
> Na 0.24271000 0.25000000 0.34620000
> Na 0.75729000 0.75000000 0.65380000
> Na 0.74271000 0.25000000 0.15380000
> Na 0.25729000 0.75000000 0.84620000
> V 0.08309000 0.25000000 0.60374000
> V 0.91691000 0.75000000 0.39626000
> V 0.58309000 0.25000000 0.89626000
> V 0.41691000 0.75000000 0.10374000
> V 0.06330000 0.25000000 0.11198000
> V 0.93670000 0.75000000 0.88802000
> V 0.56330000 0.25000000 0.38802000
> V 0.43670000 0.75000000 0.61198000
> O 0.29100000 0.25000000 0.64828000
> O 0.70900000 0.75000000 0.35172000
> O 0.79100000 0.25000000 0.85172000
> O 0.20900000 0.75000000 0.14828000
> O 0.38720000 0.25000000 0.97947000
> O 0.61280000 0.75000000 0.02053000
> O 0.88720000 0.25000000 0.52053000
> O 0.11280000 0.75000000 0.47947000
> O 0.38720000 0.25000000 0.21757000
> O 0.61280000 0.75000000 0.78243000
> O 0.88720000 0.25000000 0.28243000
> O 0.11280000 0.75000000 0.71757000
> O 0.07850000 0.25000000 0.92880000
> O 0.92150000 0.75000000 0.07120000
> O 0.57850000 0.25000000 0.57120000
> O 0.42150000 0.75000000 0.42880000
> K_POINTS (automatic)
> 6 6 6 0 0 0
>
>
> b.NaV2O4.fs.in
> &control
> calculation='nscf'
> pseudo_dir = './',
> outdir='./',
> prefix='nav2o4'
> /
> &system
> ibrav = 8, celldm(1)
> =17.253962,celldm(2)=0.315912,celldm(3)=1.164067,
> nat=28 , ntyp= 3,nbnd=103,
> ecutwfc = 40.0,
> starting_magnetization(1)=0.1,
> starting_magnetization(2)=1,
> starting_magnetization(3)=0.1,
> /
> &electrons
> conv_thr = 1.0e-4,
> mixing_beta = 0.05,
>
> /
> ATOMIC_SPECIES
> Na 22.9878 Na.pbe-sp-van_ak.UPF
> V 50.9415 V.pbe-n-van.UPF
> O 15.9994 O.pbe-rrkjus.UPF
> ATOMIC_POSITIONS (crystal)
> Na 0.24271000 0.25000000 0.34620000
> Na 0.75729000 0.75000000 0.65380000
> Na 0.74271000 0.25000000 0.15380000
> Na 0.25729000 0.75000000 0.84620000
> V 0.08309000 0.25000000 0.60374000
> V 0.91691000 0.75000000 0.39626000
> V 0.58309000 0.25000000 0.89626000
> V 0.41691000 0.75000000 0.10374000
> V 0.06330000 0.25000000 0.11198000
> V 0.93670000 0.75000000 0.88802000
> V 0.56330000 0.25000000 0.38802000
> V 0.43670000 0.75000000 0.61198000
> O 0.29100000 0.25000000 0.64828000
> O 0.70900000 0.75000000 0.35172000
> O 0.79100000 0.25000000 0.85172000
> O 0.20900000 0.75000000 0.14828000
> O 0.38720000 0.25000000 0.97947000
> O 0.61280000 0.75000000 0.02053000
> O 0.88720000 0.25000000 0.52053000
> O 0.11280000 0.75000000 0.47947000
> O 0.38720000 0.25000000 0.21757000
> O 0.61280000 0.75000000 0.78243000
> O 0.88720000 0.25000000 0.28243000
> O 0.11280000 0.75000000 0.71757000
> O 0.07850000 0.25000000 0.92880000
> O 0.92150000 0.75000000 0.07120000
> O 0.57850000 0.25000000 0.57120000
> O 0.42150000 0.75000000 0.42880000
> K_POINTS
> (produced from kvecs_FS.in by kvecs_FS.x )
>
>
> c.kvecs_FS.in
> 1.000000 0.000000 0.000000
> 0.000000 3.165438 0.000000
> 0.000000 0.000000 0.859057
> 6 6 6
> nav2o4
>
> d.input_FS
> 85 88
> 9.2434
> nav2o4
> FS
> 6 6 6
> 1.000000 0.000000 0.000000
> 0.000000 3.165438 0.000000
> 0.000000 0.000000 0.859057
>
>
----------------------------------------------------------------------
> I had a nav2o4.fs.bxsf file,and I check PWSCF
> example08 ni.fs.bxsf
> file which has the same format with my
> nav2o4.fs.bxsf file.
>
> When I want to show the bxsf file by
> xcrysden,there is the error message
>
> Number of atoms :0
> Number of frames :0
> Error: Error reading Band_Grid_3D_section,while
> reading
> Error: Error reading the BXSF file
>
>
> Thanks a lot
>
> Bing-Hong Chen,National Taiwan
> University,Taiwan
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
IFM, Linkoping University, Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com
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