[Pw_forum] bands.x
Manu Hegde
mhegde at uwaterloo.ca
Mon Nov 10 22:05:33 CET 2014
Hi Paolo,
My outdir and prefix are consistent. I have double checked it. Could you
please point me which file has the error?
Manu
On Mon, Nov 10, 2014 at 3:51 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:
> On Mon, 2014-11-10 at 15:11 -0500, Manu Hegde wrote:
>
> > Here is my input and output file, still it is showing the same error.
>
> no it doesn't. The mistake is yours.
>
> > I made a new input file, then I did the calculations. Still it is
> > showing the same error. I have attached the files. Please have a look.
> >
> >
> > Regards,
> >
> > Manu
> >
> >
> >
> >
> >
> >
> > On Mon, Nov 10, 2014 at 10:10 AM, xiaochuan Ge <ustc.scgyer at gmail.com>
> > wrote:
> > Dear Manu,
> >
> > I think Paolo is right. You have to make two changes in your
> > input for bands.x:
> >
> > 1. Make sure that prefix is consistent with your scf
> > calculaiton,
> >
> > 2. Make sure that outdir is consistent with your scf
> > calculation.
> >
> > I correct these two mistakes in your input, and I can get the
> > code run correctly.
> >
> >
> > ===================
> > Dr. Xiaochuan Ge (Giovanni)
> > Center for Functional Nanomaterials
> > Brookhaven national laboratory
> > ===================
> >
> > On 10 November 2014 08:41, Paolo Giannozzi
> > <paolo.giannozzi at uniud.it> wrote:
> > "prefix" must be the same in the scf and in the
> > "bands" run
> >
> > P.
> >
> > On Sun, 2014-11-09 at 18:02 -0500, Manu Hegde wrote:
> > > HI Ge,
> > >
> > >
> > > Here is my input file and Kpoints. Still it is
> > showing the same error.
> > >
> > >
> > > &CONTROL
> > > calculation = 'scf' ,
> > > restart_mode = 'from_scratch' ,
> > > outdir =
> > '/home/manu/espresso-5.1/bin/GaO_K/' ,
> > > pseudo_dir =
> > '/home/manu/espresso-5.1/pseudo/' ,
> > > prefix = 'gafewband' ,
> > > verbosity = 'default' ,
> > > /
> > > &SYSTEM
> > > ibrav = 13,
> > > A = 12.208 ,
> > > B = 3.031 ,
> > > C = 5.751 ,
> > > cosAB = 0 ,
> > > cosAC = -0.23 ,
> > > cosBC = 0 ,
> > > nat = 20,
> > > ntyp = 2,
> > > ecutwfc = 70 ,
> > > ecutrho = 800 ,
> > > nbnd = 90,
> > > occupations = 'smearing' ,
> > > degauss = 0.001 ,
> > > smearing = 'gaussian' ,
> > > /
> > > &ELECTRONS
> > > electron_maxstep = 200,
> > > conv_thr = 5.D-10 ,
> > > startingpot = 'file' ,
> > > startingwfc = 'atomic' ,
> > > mixing_mode = 'TF' ,
> > > mixing_beta = 0.4 ,
> > > mixing_ndim = 10,
> > > diagonalization = 'david' ,
> > > /
> > > ATOMIC_SPECIES
> > > Ga 69.72300 Ga.pbe-n-van.UPF
> > > O 15.99400 O.pbe-van_ak.UPF
> > > ATOMIC_POSITIONS crystal
> > > Ga 0.909000000 1.000000000 0.205000000
> > 1 1 1
> > > Ga 0.841000000 0.500000000 0.685000000
> > 1 1 1
> > > Ga 0.659000000 1.000000000 0.315000000
> > 1 1 1
> > > Ga 0.591000000 0.500000000 0.795000000
> > 1 1 1
> > > Ga 0.409000000 0.500000000 0.205000000
> > 1 1 1
> > > Ga 0.341000000 1.000000000 0.685000000
> > 1 1 1
> > > Ga 0.159000000 0.500000000 0.315000000
> > 1 1 1
> > > Ga 0.091000000 1.000000000 0.795000000
> > 1 1 1
> > > O 0.996000000 0.500000000 0.253000000
> > 1 1 1
> > > O 0.827000000 1.000000000 0.439000000
> > 1 1 1
> > > O 0.834000000 1.000000000 0.891000000
> > 1 1 1
> > > O 0.673000000 0.500000000 0.561000000
> > 1 1 1
> > > O 0.666000000 0.500000000 0.109000000
> > 1 1 1
> > > O 0.496000000 1.000000000 0.253000000
> > 1 1 1
> > > O 0.504000000 1.000000000 0.747000000
> > 1 1 1
> > > O 0.327000000 0.500000000 0.439000000
> > 1 1 1
> > > O 0.334000000 0.500000000 0.891000000
> > 1 1 1
> > > O 0.166000000 1.000000000 0.109000000
> > 1 1 1
> > > O 0.173000000 1.000000000 0.561000000
> > 1 1 1
> > > O 0.000400000 0.500000000 0.747000000
> > 1 1 1
> > > K_POINTS tpiba_b
> > > 6
> > > 0.000000000 0.500000000 0.000000000
> > 1.000000000
> > > 0.500000000 0.500000000 0.000000000
> > 1.000000000
> > > 0.000000000 0.000000000 0.000000000
> > 1.000000000
> > > 0.500000000 0.000000000 0.500000000
> > 1.000000000
> > > 0.500000000 0.500000000 0.500000000
> > 1.000000000
> > > 0.000000000 0.500000000 0.500000000
> > 1.000000000
> > >
> > >
> > >
> > > On Fri, Nov 7, 2014 at 2:04 PM, xiaochuan Ge
> > <ustc.scgyer at gmail.com>
> > > wrote:
> > > Sorry I made a mistake, you do not set this
> > variable by hand,
> > > you should use kpoint 0 0 0 instead of using
> > kpoint{gamma}
> > >
> > >
> > > On Friday, November 7, 2014, xiaochuan Ge
> > > <ustc.scgyer at gmail.com> wrote:
> > > You may want to try to set
> > "gamma_only=.false." In
> > > your scf calculation.
> > >
> > > On Friday, November 7, 2014, Manu
> > Hegde
> > > <mhegde at uwaterloo.ca> wrote:
> > > Hello All,
> > >
> > >
> > > I am using latest version if
> > QE (5.1). Is the
> > > error regarding gamma point
> > fixed.? I was just
> > > trying to plot the bands it
> > was showing the
> > > same error. I have gone
> > through the previous
> > > threads, I did what
> > suggested by you guys. But
> > > still it is showing the
> > error. Any
> > > suggestions?.
> > >
> > > Error in routine bands (1):
> > > gamma_only case not
> > implemented
> > >
> > >
> > > Regards,
> > > Manu
> > >
> > >
> > >
> > > --
> > > ===================
> > > Dr. Xiaochuan Ge (Giovanni)
> > > Center for Functional Nanomaterials
> > > Brookhaven national laboratory
> > > ===================
> > >
> > >
> > >
> > > --
> > > ===================
> > > Dr. Xiaochuan Ge (Giovanni)
> > > Center for Functional Nanomaterials
> > > Brookhaven national laboratory
> > > ===================
> > >
> > >
> > >
> > >
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> >
> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine,
> > Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
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