[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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>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
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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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