[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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