[Pw_forum] bands.x
xiaochuan Ge
ustc.scgyer at gmail.com
Mon Nov 10 22:05:36 CET 2014
Dear Manu,
I tried your input, I did not have the error you got. However, I got one
other problem:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine punch_band_2d (1):
Problems with k points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
looking into the source code, this problem is caused by "n1*n2 /= nks_eff".
I don't understand very well the problem, but if I change the fourth line
of your Kpoints list:
0.000000000 0.000000000 0.500000000 1.000000000
into
0.500000000 0.000000000 0.500000000 1.000000000
this problem can be solved. The only difference I can observe in the output
by this change is that the number of kpoints changes from 7 to 8( it is not
6 as you indicate in the input, because symmetry may generate new kpoints).
Paolo, do you have any comment on this?
===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================
On 10 November 2014 15:11, Manu Hegde <mhegde at uwaterloo.ca> wrote:
> Hi Ge,
> Thanks for letting know about the mistake.
> Here is my input and output file, still it is showing the same error. I
> made a new input file, then I did the calculations. Still itis showing the
> same error. I have attached the files. Please have a look.
>
> Regards,
> Manu
>
>
>
> On Mon, Nov 10, 2014 at 10:10 AM, xiaochuan Ge <ustc.scgyer at gmail.com>
> wrote:
>
>> 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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>>
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