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 ____________________________________________________________________________________ Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
