[QE-users] Problems with forc_conv_thr.
Vasilios Passias
billy.passias at gmail.com
Tue Oct 8 02:43:30 CEST 2019
Hello everyone. I am having some problems with the force convergence
threshold
(forc_conv_thr) in quantum espresso. I am running a "vc-relax" calculation
with a forc_conv_thr = 0.11. The problem is that while the total force is
less than the force convergence threshold the calculation has not stopped:
[image: Total Force.png]
Moreover, all of the components of all the forces are smaller than
forc_conv_thr as seen in the attached segment of the output file From
rx.out run.txt. Just before this, the total energy converged up to the
indicated accuracy, which is shown in the input file that I have attached.
[image: Total Energy.png]
I am unsure as to why this calculation is still running. Is there
something that I am missing?
Thank you very much.
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atom 1 type 2 force = 0.00138739 0.00323612 -0.01512862
atom 2 type 2 force = -0.00459179 -0.01575999 -0.01629490
atom 3 type 2 force = -0.00700151 0.00249983 0.00137907
atom 4 type 2 force = 0.00268462 -0.00539535 0.00625833
atom 5 type 2 force = 0.00067212 -0.00256099 -0.03567570
atom 6 type 2 force = 0.00587742 0.00254818 -0.02652230
atom 7 type 1 force = 0.01307343 0.00677535 -0.02296939
atom 8 type 1 force = -0.01068739 0.01340468 -0.00977840
atom 9 type 2 force = 0.00222405 0.00954425 0.00099624
atom 10 type 2 force = -0.00281192 -0.01239581 -0.00098971
atom 11 type 2 force = -0.00306634 0.00382691 -0.00104411
atom 12 type 2 force = -0.00164485 -0.00131356 -0.00904523
atom 13 type 2 force = 0.00200347 -0.00162705 0.00595324
atom 14 type 2 force = 0.00367494 0.00453831 0.00505812
atom 15 type 1 force = 0.02569579 -0.00563090 0.00541929
atom 16 type 1 force = -0.02588386 0.00393941 -0.00729838
atom 17 type 2 force = 0.00206792 0.00585707 0.00354657
atom 18 type 2 force = -0.00335533 -0.01122505 0.01071702
atom 19 type 2 force = -0.00435214 0.00256438 0.01728655
atom 20 type 2 force = -0.00057863 -0.00062729 0.00596274
atom 21 type 2 force = -0.00019831 -0.00225646 0.02249836
atom 22 type 2 force = 0.00279751 0.00228612 -0.00376595
atom 23 type 1 force = 0.02832478 -0.00363078 0.02474298
atom 24 type 1 force = -0.02821224 0.00825253 0.01047395
atom 25 type 3 force = -0.01247538 -0.01126092 0.01896224
atom 26 type 3 force = -0.00721208 -0.00517463 0.01463022
atom 27 type 3 force = -0.00795247 -0.00564404 0.00554594
atom 28 type 3 force = -0.00443450 -0.00568522 0.01042659
atom 29 type 3 force = 0.00445449 0.00065377 -0.00554295
atom 30 type 3 force = 0.00629287 0.00078661 -0.00864695
atom 31 type 3 force = 0.00592732 0.00885614 0.00704816
atom 32 type 3 force = -0.00082860 0.00308928 0.00231216
atom 33 type 3 force = 0.00334064 0.00153640 -0.00197596
atom 34 type 3 force = -0.00097506 -0.00314511 0.00101422
atom 35 type 3 force = 0.01388239 0.00741803 -0.01250198
atom 36 type 3 force = 0.00188127 0.00171980 -0.00305147
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&CONTROL
calculation = 'vc-relax',
restart_mode = 'restart',
pseudo_dir = '/home/passias2/qe-6.3/pseudo/'
forc_conv_thr = 1.1d-1,
max_seconds = 284400
nstep = 50,
/
&SYSTEM
ibrav = 0,
nat = 36,
ntyp = 3
occupations = 'smearing',
smearing = 'gaussian',
degauss = 1.0d-4
ecutwfc = 50.0,
ecutrho = 200.0,
noncolin = .true.
lspinorb = .true.
/
&ELECTRONS
conv_thr = 1.0d-8,
mixing_beta = 0.1
/
&IONS
ion_dynamics = 'damp'
/
&CELL
cell_dynamics = 'damp-pr'
/
ATOMIC_SPECIES
Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Na 22.989 Na.rel-pbe-spn-kjpaw_psl.0.2.UPF
Al 26.9815385 Al.pbe-n-kjpaw_psl.0.1.UPF
K_POINTS automatic
6 6 3 0 0 0
CELL_PARAMETERS angstrom
7.58188886362314 0.00000000000000 0.00000000000000
1.43189123190276 7.30760836456797 0.00000000000000
0.00000000000000 0.00000000000000 14.12453718043597
ATOMIC_POSITIONS angstrom
Na 1.0739184239 5.4807062734 0.0000000000
Na 0.3579728080 1.8269020911 0.0000000000
Na 3.1243949316 3.0472726880 0.0000000000
Na 6.3676368354 6.7010768703 0.0000000000
Na 5.8893851639 4.2603356765 0.0000000000
Na 2.6461432601 0.6065314943 0.0000000000
Bi 3.6012147118 5.4807062734 0.0000000000
Bi 5.4125653837 1.8269020911 0.0000000000
Na 4.8648628557 5.4807062734 2.7240000000
Na 4.1489172398 1.8269020911 2.7240000000
Na 6.9153393634 3.0472726880 2.7240000000
Na 2.5766924036 6.7010768703 2.7240000000
Na 2.0984407321 4.2603356765 2.7240000000
Na 6.4370876919 0.6065314943 2.7240000000
Bi 7.3921591436 5.4807062734 2.7240000000
Bi 1.6216209519 1.8269020911 2.7240000000
Na 1.0739184239 5.4807062734 5.4480000000
Na 0.3579728080 1.8269020911 5.4480000000
Na 3.1243949316 3.0472726880 5.4480000000
Na 6.3676368354 6.7010768703 5.4480000000
Na 5.8893851639 4.2603356765 5.4480000000
Na 2.6461432601 0.6065314943 5.4480000000
Bi 3.6012147118 5.4807062734 5.4480000000
Bi 5.4125653837 1.8269020911 5.4480000000
Al 0.0000000000 0.0000000000 7.4480000000
Al 0.7159456160 3.6538041823 7.4480000000
Al 3.7909444318 0.0000000000 7.4480000000
Al 4.5068900478 3.6538041823 7.4480000000
Al 6.0091867304 4.8717389097 9.7862685902
Al 5.2932411144 1.2179347274 9.7862685902
Al 2.2182422985 4.8717389097 9.7862685902
Al 1.5022966826 1.2179347274 9.7862685902
Al 3.0045933652 2.4358694549 12.1245371804
Al 3.7205389811 6.0896736371 12.1245371804
Al 6.7955377970 2.4358694549 12.1245371804
Al 7.5114834129 6.0896736371 12.1245371804
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