[Pw_forum] bands.x

[Manu Hegde]

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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