[Pw_forum] Fwd: bands.x

Manu Hegde mhegde at uwaterloo.ca
Mon Nov 10 00:56:02 CET 2014


Hi Ge,

Thanks a bunch. Here is my bands.x input and output with error. My pw.x is
working well, without any problem (both scf and nscf). When I run bands.x
it is giving error. Here are my input and output files of both pw.x and
bands.x. Please have a look.

Regards,
Manu

On Sun, Nov 9, 2014 at 6:19 PM, xiaochuan Ge <ustc.scgyer at gmail.com> wrote:

> 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
>>> ===================
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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>
>
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