[QE-users] Strange total force with ESM on gpu-QE 6.5
Michele Re Fiorentin
michele.refiorentin at iit.it
Wed May 13 12:28:03 CEST 2020
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
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