[Pw_forum] optimization problems of vanadium oxide
ＷＡＮＧ ＹＵＡＮＱＩＮＧ
yuanqing.wang at riken.jp
Thu Jan 5 18:35:24 CET 2017
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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