[QE-users] Strange total force with ESM on gpu-QE 6.5

[Pietro Bonfa]

Dear Michele,

this definitively looks like a bug in forces implementation (total 
energy looks fine in my tests).

I opened an issue here: https://gitlab.com/QEF/q-e-gpu/-/issues/36

Thanks for reporting,
best regards,
Pietro

On 5/13/20 12:28 PM, Michele Re Fiorentin wrote:
> Dear QE users,
> 
> I'm currently trying to run the gpu-accelerated version of QE 6.5 (on 
> the brand new CINECA Marconi100 cluster).
> I have tried to simulate a slab with assume_isolated='esm', esm=bc='bc3' 
> and zero total charge. I'll attach the input file below.
> Though starting with a previously relaxed geometry, when computing the 
> forces on atoms, I get very strange results
> 
> 
>           Forces acting on atoms (cartesian axes, Ry/au):
>           atom    1 type  1   force =   -79.36264506   58.50564927
>       193.21862563
>           atom    2 type  1   force =   151.48848433  -95.71164712
>       156.42915271
>           atom    3 type  1   force =  -157.75453419   75.13372814
>       255.59098655
>           atom    4 type  1   force =    57.72287892  -37.54582029  
>     50.45982033
>           atom    5 type  2   force =   -36.81532728   18.06988603  
>     22.16454482
>           atom    6 type  2   force =    46.90240002  -28.89575882  
>     59.34996427
>           atom    7 type  1   force =    92.73157800  -66.52542242
>       226.46207068
>           atom    8 type  1   force =  -143.89224269   92.18337180
>       266.85779603
>           atom    9 type  1   force =   112.08721764  -53.83773401
>       359.49265886
>           atom   10 type  1   force =   -83.72081022   59.21267373
>       281.55587127
>           atom   11 type  2   force =    57.99370828  -32.75316399  
>     86.22952848
>           atom   12 type  2   force =   -17.38070774   12.16423769
>       174.19405690 
> 
>           Total force =   664.738235     Total SCF correction =     0.000155
> 
> 
> This does not happen if I use esm_bc= 'pbc'.
> Could you please help me by pointing out what I am missing?
> Thank you very much!
> All the best,
> 
> 
> Michele
> 
> 
> INPUT FILE:
> 
> &CONTROL
>     calculation      = 'scf'
>     wf_collect       = .true.
>     nstep            = 1000
>     outdir           = './Cu2Sb_esm3/'
>     prefix           = 'Cu2Sb_esm3'
>     etot_conv_thr    = 0.0001
>     forc_conv_thr    = 0.001
>     pseudo_dir       = '/m100/home/userexternal/mrefiore/espresso/pseudo'
>     tprnfor   = .true.
> /
> &SYSTEM
>     ibrav            = 6
>     celldm(3)        = 7.43772
>     celldm(1)        = 7.6222
>     ntyp             = 2
>     nat              = 12
>     ecutwfc          = 34
>     ecutrho          = 340
>     occupations      = 'smearing'
>     degauss          = 0.002
>     smearing         = 'gaussian'
>     nosym= .true.
>     assume_isolated  = 'esm'
>     esm_bc           = 'bc3'
>     esm_w            = 0.
>     tot_charge       = 0.
> /
> &ELECTRONS
>     electron_maxstep = 200
>     conv_thr         = 1e-08
>     mixing_mode      = 'local-TF'
>     mixing_beta      = 0.3
> /
> 
> 
> ATOMIC_SPECIES
> Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
> Sb 121.76 Sb.pbe-n-rrkjus_psl.1.0.0.UPF
> 
> ATOMIC_POSITIONS angstrom
> Cu 0.0000000000 0.0000000000 -3.1585705000 0 0 0
> Cu 2.0172032430 2.0172032300 -3.1585704420 0 0 0
> Cu 2.0164553070 0.0007474290 -1.5374613730 0 0 0
> Cu 0.0007492090 2.0164535650 -4.7798157180 0 0 0
> Sb 2.0170967170 0.0001063070 -5.0090138370 0 0 0
> Sb 0.0000000000 2.0171039870 -1.3080844460 0 0 0
> Cu 0.0002346720 0.0002478990 3.0428563360
> Cu 2.0169301130 2.0169338950 3.0428562230
> Cu 2.0170039260 0.0001702910 4.5612774790
> Cu 0.0001708180 2.0169938130 1.4073471570
> Sb 2.0169996630 0.0001688030 1.1709124870
> Sb 0.0002762610 2.0169228960 5.0110138370
> 
> K_POINTS automatic
> 8 8 1  1 1 0
> 
> 
> 
> 
> --
> Michele Re Fiorentin, PhD
> 
> Istituto Italiano di Tecnologia (IIT)
> Center for Sustainable Future Technologies @ PoliTO
> via Livorno 60
> 10144 Torino (Italy)
> tel: +39 0110904333
> email: michele.refiorentin at iit.it <mailto:michele.refiorentin at iit.it>
> 
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