[Pw_forum] bands.x
xiaochuan Ge
ustc.scgyer at gmail.com
Mon Nov 10 16:10:12 CET 2014
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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> >
> >
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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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