[QE-users] Good convergence in one system, but bad convergence in a similar system.
Dan Gil
dan.gil9973 at gmail.com
Mon May 7 16:09:55 CEST 2018
Hi,
I am running pw.x simulations with a slab of quartz (Si-O2) plus one
molecule of water (H2O). I am varying the distance between the quartz and
the water and minimizing the energy to obtain the electron density. For
some simulations, this runs perfectly fine. But for a range of distances,
the simulation is not converging.
I am running version 5.2.1.
Here is an example input for a simulation that did not converge:
&control
calculation='scf',
wf_collect = .true. ,
outdir = 'bulkQuartz' ,
restart_mode = 'restart' ,
pseudo_dir = 'pseudo' ,
disk_io = 'low' ,
verbosity = 'low' ,
max_seconds = 100000 ,
/
&system
ibrav = 4 ,
celldm(1)=19.174,
celldm(3)=11,
nat = 99 ,
ntyp = 3 ,
ecutwfc = 40.0,
ecutrho = 400.0,
smearing='mp',
occupations='smearing',
degauss=0.03,
/
&electrons
diagonalization='david',
conv_thr = 1.d-9,
mixing_mode = 'plain',
mixing_beta = 0.3,
/
&ions
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-rrkjus_psl.0.1.UPF
O 15.9994 O.pbe-n-rrkjus_psl.0.1.UPF
H 1.0008 H.pbe-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Si 0.258687845 0.020629154 0.102019210
Si -0.019888278 0.217277596 0.135661396
Si -0.255311356 -0.249612076 0.118530505
O 0.216500358 0.131658292 0.109534141
O 0.105223826 0.186083494 0.128659197
O 0.264534959 -0.168589142 0.143893618
O -0.226733650 -0.091440817 0.112415255
O -0.094524332 -0.210925541 0.123877363
O 0.093345754 -0.085570018 0.095442520
Si 0.757637856 0.017698785 0.102996627
Si 0.499261195 0.247760755 0.133810675
Si 0.260502898 -0.231081580 0.118523575
O 0.715128665 0.136375843 0.108242265
O 0.614018644 0.199922131 0.127663208
O 0.377640707 0.099030305 0.140774042
O 0.292700056 -0.078156587 0.111965605
O 0.414396516 -0.210945055 0.124328613
O 0.577963780 -0.097510873 0.096335619
Si 0.246470371 0.510075455 0.102784084
Si -0.008350761 0.743445657 0.133843274
Si -0.243372898 0.263323249 0.118704908
O 0.222512928 0.641672436 0.108318043
O 0.110306465 0.704860221 0.126807033
O -0.115606042 0.588684590 0.140894836
O -0.207914965 0.421714663 0.112788923
O -0.098241029 0.274413059 0.125535627
O 0.089954168 0.409350420 0.095091556
Si 0.228636707 -0.015515213 0.148652077
Si -0.000570920 0.240108188 0.180788870
Si -0.238830414 -0.233101222 0.164455135
O 0.188814156 0.105300171 0.155401485
O 0.129580597 0.211975161 0.174891343
O -0.103849604 0.085600484 0.188142180
O -0.197719806 -0.075671535 0.157544568
O -0.081306989 -0.212395019 0.169818898
O 0.059546539 -0.110377315 0.142459206
Si 0.740429584 0.504294772 0.102333982
Si 0.498815103 0.741901797 0.134296099
Si 0.248787099 0.256703622 0.119466045
O 0.690620417 0.619909718 0.108736776
O 0.615675562 0.693188124 0.128587271
O 0.372773731 0.591011105 0.141039660
O 0.272376153 0.410198382 0.112966911
O 0.413019149 0.304455349 0.124924356
O 0.584007175 0.392416303 0.095402910
Si 0.758429580 0.021916104 0.148368885
Si 0.497195902 0.241475081 0.180701057
Si 0.256420844 -0.246383404 0.165486299
O 0.696874500 0.124690779 0.154915749
O 0.627049328 0.207421194 0.175351188
O 0.389596957 0.095713470 0.188773822
O 0.286106670 -0.081604242 0.160344849
O 0.420928926 -0.211470046 0.169927370
O 0.605226550 -0.102009143 0.141361730
Si 0.230900257 0.494107246 0.150078925
Si -0.002502177 0.742290132 0.180741181
Si -0.245952687 0.256039707 0.165008027
O 0.185533611 0.602815647 0.157314135
O 0.131608578 0.714161757 0.175650111
O -0.109986238 0.584469784 0.187280614
O -0.213559651 0.414224396 0.159154408
O -0.089358513 0.275030823 0.170099821
O 0.075256561 0.370294522 0.143692679
Si 0.739384104 0.504889521 0.149819448
Si 0.501511397 0.743531243 0.180792889
Si 0.252716537 0.245693266 0.164465906
O 0.692669670 0.623114374 0.155320753
O 0.632713148 0.718738485 0.174634131
O 0.390256052 0.587279847 0.187506439
O 0.287331354 0.401942568 0.158203482
O 0.413978743 0.277476084 0.169723547
O 0.591741413 0.389802030 0.142457721
O 0.075025371 0.394019373 0.189188206
O 0.585313746 0.402337676 0.188308620
O 0.586281012 0.898771216 0.188916607
O 0.079369486 0.894756829 0.189163605
H 0.279938155 0.524595442 0.186664674
H 0.554383154 0.470114112 0.184420140
H 0.559654896 0.970318831 0.185076636
H 0.054346688 0.968508631 0.185624074
H 0.048603107 0.467541718 0.185794537
H -0.222446062 0.525660848 0.186700053
H 0.277389445 0.032971149 0.187895233
H -0.214394328 0.027904448 0.187751258
O 0.412416352 0.098886746 0.094609920
O 0.902446164 0.097353509 0.094335582
O 0.893185184 0.601781350 0.094504311
O 0.414681469 0.606997644 0.095511698
H 0.486522220 0.570599213 0.098078251
H 0.523150719 0.275802926 0.095532467
H 1.020421053 0.445893853 0.097845531
H 1.027748221 -0.046877912 0.098118747
H 0.513764581 -0.217924054 0.096610529
H 0.509415048 -0.057382202 0.098654295
H -0.039562544 -0.290584834 0.096265488
H -0.030986477 0.209885972 0.095356879
H 0.003452399 0.090676042 0.305 # Does not
converge from 0.305 to 0.355.
H 0.090676042 0.003452399 0.305 # Everything else
I tried (0.205 to 0.280 and also 0.455) converged.
O 0.105871559 0.105871559 0.305
K_POINTS automatic
1 1 1 1 1 1
- - - - -
And the output of the last few steps before max_cpu time is reached:
iteration #149 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.11E-07, avg # of iterations = 1.0
negative rho (up, down): 8.983E-03 0.000E+00
total cpu time spent up to now is 96700.7 secs
total energy = -2222.09469556 Ry
Harris-Foulkes estimate = -2222.09477676 Ry
estimated scf accuracy < 0.00452085 Ry
iteration #150 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.11E-07, avg # of iterations = 1.0
negative rho (up, down): 8.982E-03 0.000E+00
total cpu time spent up to now is 97153.1 secs
total energy = -2222.09453313 Ry
Harris-Foulkes estimate = -2222.09469588 Ry
estimated scf accuracy < 0.00440438 Ry
iteration #151 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.11E-07, avg # of iterations = 1.0
negative rho (up, down): 8.992E-03 0.000E+00
total cpu time spent up to now is 97606.0 secs
total energy = -2222.09363527 Ry
Harris-Foulkes estimate = -2222.09453414 Ry
estimated scf accuracy < 0.00423049 Ry
iteration #152 ecut= 40.00 Ry beta=0.30
Davidson diagonalization with overlap
Maximum CPU time exceeded
- - - - -
Best Regards,
Dan Gil
PhD Student
Department of Chemical and Biomolecular Engineering
Case Western Reserve University
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