[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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