[Pw_forum] optimization problems of vanadium oxide
ＷＡＮＧ ＹＵＡＮＱＩＮＧ
yuanqing.wang at riken.jp
Tue Jan 17 10:33:24 CET 2017
Dear Manu,
Hi. Sorry for the late reply. I tried your settings (cov_thr and bfgs), however, it does not help. The force is still very large during relaxation. I found two oxygens tend to approach potassium very closely during relaxation, which is not reasonable.
Besides, I want to move the atoms in all directions. Is there anyone who can suggest me some alternative methods? Thank you in advance!
Best,
Yuanqing
Date: Thu, 5 Jan 2017 12:42:07 -0500
From: Manu Hegde <mhegde at uwaterloo.ca>
Subject: Re: [Pw_forum] optimization problems of vanadium oxide
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CA+g44Dv5=BeU_KCMrVsHV2QuktOA+8AvuORrDzHFdpp8VDQNiQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
I am not expert in this but i can suggest few things try conv_thr=10^-8
and use ion/cell_dynamics=bfgs. Also which direction you want to move the
atoms?. I mean cell_dofree?. all the xyz direction?
Hope it helps you.
Manu
On Thu, Jan 5, 2017 at 12:35 PM, ???? ???????? <yuanqing.wang at riken.jp>
wrote:
> Dear QE users,
>
> I am trying to optimize the crystal structure of K2V8O21. The input file
> is given below. I tried many different sets (vc-realx and relax.
> constrained or not), or optimization algorithm (BFGS or damp). However, I
> cannot get converged result. Can someone give me some suggestions? Thank
> you very much!
>
> Best,
>
> Yuanqing Wang
>
> postdoctor
> RIKEN, Japan
>
> ------One input file-------
> &control
> calculation='vc-relax',
> restart_mode = 'from_scratch',
> prefix = 'k2v8o21',
> outdir = './',
> tprnfor = .TRUE.
> pseudo_dir = '/pseudo/',
> nstep=200
> /
> &system
> ibrav = 0,
> nat= 62, ntyp= 3,
> ecutwfc = 150,
> ecutrho = 600,
> tot_charge=0,
> occupations='smearing', smearing='mp', degauss=0.03
> /
> &electrons
> mixing_beta = 0.3
> /
> &ions
> ion_dynamics='damp'
> /
> &CELL
> cell_dynamics='damp-pr'
> /
> ATOMIC_SPECIES
> K 39.0983 K.pz-hgh.UPF
> V 50.942 V.pz-hgh.UPF
> O 15.999 O.pz-hgh.UPF
> CELL_PARAMETERS angstrom
> 13.746484076 0.000000000 -0.193637952
> 0.000000000 3.360623858 0.000000000
> -0.429832895 0.000000000 13.681512366
> ATOMIC_POSITIONS angstrom
> K 6.984312493 0.000000000 4.188728225 0 0 0
> K 6.332338675 0.000000000 9.299146598 0 0 0
> K 0.111143470 1.680311929 4.286848404 0 0 0
> K 13.205507698 1.680311929 9.201026418 0 0 0
> V 10.878749236 1.680311929 12.433287018
> V 2.437901942 1.680311929 1.054587499
> V 4.008352623 0.000000000 12.539262335
> V 9.308298554 0.000000000 0.948612182
> V 11.369939010 0.000000000 6.612591821
> V 1.946712158 0.000000000 6.875283001
> V 4.495045176 1.680311929 6.720753553
> V 8.821605991 1.680311929 6.767121270
> V 11.150388833 0.000000000 3.743423629
> V 2.166262335 0.000000000 9.744451194
> V 4.296183684 1.680311929 3.847414705
> V 9.020467484 1.680311929 9.640460118
> V 12.578611942 0.000000000 1.090039654
> V 0.738039229 0.000000000 12.397835067
> V 5.704373956 1.680311929 1.184004573
> V 7.612277214 1.680311929 12.303870148
> O 12.349856377 0.000000000 5.231345609
> O 0.966794818 0.000000000 8.256528398
> O 5.490033518 1.680311929 5.354972202
> O 7.826617675 1.680311929 8.132901806
> O 10.708076383 1.680311929 6.225623611
> O 2.608574796 1.680311929 7.262250803
> O 3.828996973 0.000000000 6.322373797
> O 9.487654207 0.000000000 7.165500618
> O 12.137386541 1.680311929 0.583012891
> O 1.179264646 1.680311929 12.904861320
> O 5.265470757 -0.000000000 0.685756586
> O 8.051180430 0.000000000 12.802117625
> O 11.927069357 1.680311929 11.327461557
> O 1.389581812 1.680311929 2.160413266
> O 5.060238394 0.000000000 11.437026216
> O 8.256412774 0.000000000 2.050848606
> O 10.802990364 0.000000000 1.920124897
> O 2.513660822 0.000000000 11.567749315
> O 3.937601468 1.680311929 2.030377822
> O 9.379049718 1.680311929 11.457496389
> O 9.720341944 0.000000000 4.289255974
> O 3.596309249 0.000000000 9.198618033
> O 2.865221165 1.680311929 4.391289428
> O 10.451430029 1.680311929 9.096584579
> O 1.048281817 0.000000000 5.602802054
> O 12.268369056 0.000000000 7.885072366
> O 7.933518947 1.680311929 5.487946834
> O 5.383132643 1.680311929 7.999927575
> O 2.692732203 0.000000000 0.478164303
> O 10.623918782 0.000000000 13.009709809
> O 9.564010497 1.680311929 0.367862997
> O 3.752640694 1.680311929 13.120011112
> O -0.030603751 0.000000000 11.047477402
> O 13.347255188 0.000000000 2.440397009
> O 6.845321995 1.680311929 10.955939637
> O 6.471328777 1.680311929 2.531934783
> O 4.966539817 0.000000000 3.695467695
> O 8.350110955 0.000000000 9.792406726
> O 11.803635919 1.680311929 3.578686576
> O 1.513015671 1.680311929 9.909187834
> O 0.000000000 0.000000000 0.000000000
> O 6.873242038 1.680311929 -0.096818975
> K_POINTS automatic
> 1 2 1 1 1 1
>
> --------output of total force-------------
> Total force = 0.051290 Total SCF correction = 0.002130
> Total force = 0.051136 Total SCF correction = 0.002608
> Total force = 0.050236 Total SCF correction = 0.002396
> Total force = 0.049097 Total SCF correction = 0.001622
> Total force = 0.047667 Total SCF correction = 0.001084
> Total force = 0.046453 Total SCF correction = 0.001397
> Total force = 0.044931 Total SCF correction = 0.000588
> Total force = 0.043841 Total SCF correction = 0.001269
> Total force = 0.042947 Total SCF correction = 0.001489
> Total force = 0.042798 Total SCF correction = 0.001499
> Total force = 0.043219 Total SCF correction = 0.001842
> Total force = 0.043860 Total SCF correction = 0.002046
> Total force = 0.045375 Total SCF correction = 0.001577
> Total force = 0.046556 Total SCF correction = 0.001423
> Total force = 0.047042 Total SCF correction = 0.001028
> Total force = 0.047541 Total SCF correction = 0.001137
> Total force = 0.046434 Total SCF correction = 0.000862
> Total force = 0.046324 Total SCF correction = 0.001308
> Total force = 0.046291 Total SCF correction = 0.001539
> Total force = 0.046668 Total SCF correction = 0.001693
> Total force = 0.047444 Total SCF correction = 0.002223
> Total force = 0.047503 Total SCF correction = 0.001856
> Total force = 0.047531 Total SCF correction = 0.000283
> Total force = 0.047968 Total SCF correction = 0.000493
> Total force = 0.048130 Total SCF correction = 0.000548
> Total force = 0.048428 Total SCF correction = 0.000401
> Total force = 0.049057 Total SCF correction = 0.001568
> Total force = 0.049558 Total SCF correction = 0.001533
> Total force = 0.050126 Total SCF correction = 0.000547
> Total force = 0.051056 Total SCF correction = 0.002082
> Total force = 0.051638 Total SCF correction = 0.001535
> Total force = 0.052518 Total SCF correction = 0.001070
> Total force = 0.053171 Total SCF correction = 0.000721
> Total force = 0.053997 Total SCF correction = 0.002044
> Total force = 0.055299 Total SCF correction = 0.000850
> Total force = 0.057107 Total SCF correction = 0.001969
> Total force = 0.058558 Total SCF correction = 0.001402
> Total force = 0.060669 Total SCF correction = 0.001204
> Total force = 0.063337 Total SCF correction = 0.001733
> Total force = 0.065735 Total SCF correction = 0.001408
> Total force = 0.068646 Total SCF correction = 0.002278
> Total force = 0.071455 Total SCF correction = 0.001691
> Total force = 0.074416 Total SCF correction = 0.001644
> Total force = 0.077870 Total SCF correction = 0.001039
> Total force = 0.082025 Total SCF correction = 0.001121
> Total force = 0.086844 Total SCF correction = 0.000942
> Total force = 0.092341 Total SCF correction = 0.001927
> Total force = 0.098669 Total SCF correction = 0.002091
> Total force = 0.114408 Total SCF correction = 0.001387
> Total force = 0.114391 Total SCF correction = 0.000697
> Total force = 0.124232 Total SCF correction = 0.002167
> Total force = 0.136284 Total SCF correction = 0.002503
> Total force = 0.150359 Total SCF correction = 0.001559
> Total force = 0.166135 Total SCF correction = 0.001821
> Total force = 0.184791 Total SCF correction = 0.001960
>
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