[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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