[Pw_forum] Fw: Re: Re: optimization problems of vanadium oxide
ＷＡＮＧ ＹＵＡＮＱＩＮＧ
yuanqing.wang at riken.jp
Mon Feb 13 15:52:51 CET 2017
Dear all,
Hi. Still I have not fixed the relaxation problem. But I have some new findings. The output of the vc-relax calculation shows that the force in y position is totally zero (in each step). As can be seen from the input file, I did not set this constraint on the relaxation. Does this result mean something wrong in input? It is really appreciated if someone can answer this. Thank you in advance.
Best,
Yuanqing Wang
----------- Original Message ------------
Subject: Re: Re: [Pw_forum] optimization problems of vanadium oxide
Date: Tue, 17 Jan 2017 18:33:24 +0900
From: ＷＡＮＧ ＹＵＡＮＱＩＮＧ <yuanqing.wang at riken.jp>
To: PWSCF Forum <pw_forum at pwscf.org>
Cc:
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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-------- End of Original Message --------
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