[Pw_forum] Relaxing 100 slab
plug at infim.ro
plug at infim.ro
Wed Feb 21 12:34:52 CET 2018
Hi, again
your input is running alright on my cluster, the job has completed 2 scf
cycles already, see below. Maybe it is a problem of memory, here I use 4
GB / core.
Sorry for my previous comment, I use input_dft = .... only to enforce a
hybrid functional
Best,
Neculai
3238 number of scf cycles = 2
3239 number of bfgs steps = 1
3240
3241 energy old = -3154.2993542725 Ry
3242 energy new = -3154.3000636390 Ry
3243
3244 CASE: energy _new < energy _old
3245
3246
3247 WARNING: bfgs curvature condition failed, Theta= 0.893
3248 new trust radius = 0.0083686303 bohr
3249 new conv_thr = 0.0000000671 Ry
3250
3251
> Forces are implemented with hybrid functionals. This case does not seem to
> use hybrid functionals anyway
>
> On Wed, Feb 21, 2018 at 7:49 AM, <plug at infim.ro> wrote:
>
>> HI
>>
>> Please check if hybrid xc functional and forces are implemented. As far
>> as
>> I remember, they are not.
>>
>> hth,
>> Neculai
>>
>>
>> > Hi,
>> >
>> > I am learning QE. I want to relax a 4 atomic layer Cu slab (100) with
>> 2
>> > atomic layers fixed. The job truncates without producing an error.
>> Here
>> is
>> > the input file.
>> >
>> >
>> > &CONTROL
>> > title = 'Cu100' ,
>> > calculation = 'relax' ,
>> > outdir = '/home/jawwad/QE/CuO/temp/' ,
>> > wfcdir = '/home/jawwad/QE/CuO/temp/' ,
>> > pseudo_dir = '/home/jawwad/QE/CuO/pseudo/' ,
>> > prefix = 'pwscf' ,
>> > verbosity = 'low' ,
>> > /
>> > &SYSTEM
>> > ibrav = 0,
>> > celldm(1) = 14.7272954008d0,
>> > nat = 36,
>> > ntyp = 1,
>> > ecutwfc = 30 ,
>> > ecutrho = 240 ,
>> > input_dft = 'pbe' ,
>> > occupations = 'smearing' ,
>> > degauss = 0.03 ,
>> > smearing = 'gaussian' ,
>> > /
>> > &ELECTRONS
>> > conv_thr = 1d-06 ,
>> > mixing_beta = 0.7d0 ,
>> > /
>> > &IONS
>> > /
>> > CELL_PARAMETERS alat
>> > 1.000000000 0.000000000 0.000000000
>> > 0.000000000 1.000000000 0.000000000
>> > 0.000000000 0.000000000 4.150672524
>> > ATOMIC_SPECIES
>> > Cu 63.54600 Cu.pbe-d-rrkjus.UPF
>> > ATOMIC_POSITIONS crystal
>> > Cu 0.166666667 0.166666667 0.211357305 0 0 0
>> > Cu 0.500000000 0.166666667 0.211357305 0 0 0
>> > Cu 0.833333333 0.166666667 0.211357305 0 0 0
>> > Cu 0.166666667 0.500000000 0.211357305 0 0 0
>> > Cu 0.500000000 0.500000000 0.211357305 0 0 0
>> > Cu 0.833333333 0.500000000 0.211357305 0 0 0
>> > Cu 0.166666667 0.833333333 0.211357305 0 0 0
>> > Cu 0.500000000 0.833333333 0.211357305 0 0 0
>> > Cu 0.833333333 0.833333333 0.211357305 0 0 0
>> > Cu 0.000000000 0.000000000 0.268143827 0 0 0
>> > Cu 0.333333333 -0.000000000 0.268143827 0 0 0
>> > Cu 0.666666667 -0.000000000 0.268143827 0 0 0
>> > Cu 0.000000000 0.333333333 0.268143827 0 0 0
>> > Cu 0.333333333 0.333333333 0.268143827 0 0 0
>> > Cu 0.666666667 0.333333333 0.268143827 0 0 0
>> > Cu 0.000000000 0.666666667 0.268143827 0 0 0
>> > Cu 0.333333333 0.666666667 0.268143827 0 0 0
>> > Cu 0.666666667 0.666666667 0.268143827 0 0 0
>> > Cu 0.166666667 0.166666667 0.324930350
>> > Cu 0.500000000 0.166666667 0.324930350
>> > Cu 0.833333333 0.166666667 0.324930350
>> > Cu 0.166666667 0.500000000 0.324930350
>> > Cu 0.500000000 0.500000000 0.324930350
>> > Cu 0.833333333 0.500000000 0.324930350
>> > Cu 0.166666667 0.833333333 0.324930350
>> > Cu 0.500000000 0.833333333 0.324930350
>> > Cu 0.833333333 0.833333333 0.324930350
>> > Cu 0.000000000 0.000000000 0.381716873
>> > Cu 0.333333333 -0.000000000 0.381716873
>> > Cu 0.666666667 -0.000000000 0.381716873
>> > Cu 0.000000000 0.333333333 0.381716873
>> > Cu 0.333333333 0.333333333 0.381716873
>> > Cu 0.666666667 0.333333333 0.381716873
>> > Cu 0.000000000 0.666666667 0.381716873
>> > Cu 0.333333333 0.666666667 0.381716873
>> > Cu 0.666666667 0.666666667 0.381716873
>> > K_POINTS automatic
>> > 8 8 1 0 0 0
>> >
>> >
>> >
>> > Help will be appreciated.
>> >
>> > Best Regards,
>> >
>> > Jawad
>> > GC University Faisalabad
>> > _______________________________________________
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>>
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>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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