[Pw_forum] bands.x
Manu Hegde
mhegde at uwaterloo.ca
Mon Nov 10 21:11:30 CET 2014
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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>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
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>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>> 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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