[Pw_forum] bands.x

[xiaochuan Ge]

Dear Manu,
I am a little bit confused, did you have the error with pw.x, or with
band.x? Could you please provide a package including all of your input and
output, so I can try to see if I can reproduce the error.

===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================

On 9 November 2014 18:02, Manu Hegde <mhegde at uwaterloo.ca> 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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