The ABINIT Users Mailing List ( CLOSED )

[Szieberth Denes <dino@iris.inc.bme.hu>]

On Mon, 12 Sep 2005, Masayoshi Mikami wrote:

> Which kind of pseudopotentials were adopted ?

The Troullier-Martins pseudopotentials from the abinit web page.

> Your system has :
> 4*Mo, 8*P, 2*S, 40*C, 60*H, 3*Cu, 3*I
>
> Hmm... it seems really complex. (It is hard to imagine
> the structure without "xred" information...)

you asked for it :)


 0.195961   -0.303902 0.145712
 0.156625   -0.357082 0.298022
 0.588211    0.156276 0.295639
 0.358066    0.151971 0.270107
 0.552515    0.022758 0.273582
 0.531759    0.192901 0.165549
 0.430448    0.291366 0.234057
 0.382399    0.191180 0.386726
 0.351398   -0.314744 0.226223
 0.070878   -0.194563 0.235734
-0.023773   -0.285564 0.224552
 0.164451   -0.451311 0.207616
 0.361448   -0.450235 0.210858
 0.460971    0.046589 0.390659
 0.256353   -0.202055 0.036013
 0.342440   -0.291688 0.028510
 0.262899   -0.346170 0.023225
 0.127867   -0.290757 0.027599
 0.123269   -0.202284 0.037071
 0.296321   -0.120084 0.037640
 0.491252   -0.323035 0.022532
 0.314057   -0.442448 0.008207
 0.013477   -0.318329 0.018368
 0.002106   -0.121422 0.039700
 0.238960   -0.421662 0.414732
 0.169077   -0.478617 0.402385
 0.031850   -0.427919 0.404536
 0.017861   -0.338460 0.416786
 0.145455   -0.334858 0.423449
 0.381415   -0.452325 0.425694
 0.228971   -0.577922 0.397371
-0.076580   -0.464191 0.398299
-0.108981   -0.262659 0.427976
 0.173504   -0.256226 0.442705
 0.818849    0.129737 0.256703
 0.795458    0.083036 0.333966
 0.724353    0.149537 0.382125
 0.703712    0.237495 0.334489
 0.760573    0.225072 0.257142
 0.898522    0.086745 0.187866
 0.845403   -0.018156 0.361673
 0.687339    0.130296 0.468159
 0.639462    0.327530 0.361762
 0.768952    0.300034 0.188426
 0.183517    0.221309 0.199323
 0.238895    0.129104 0.186768
 0.217359    0.070754 0.258857
 0.148113    0.126850 0.315666
 0.126006    0.219273 0.279359
 0.174870    0.306209 0.138895
 0.299794    0.099962 0.109684
 0.250037   -0.031792 0.271237
 0.096523    0.094061 0.398974
 0.044694    0.301860 0.315203
 0.310445   -0.086145 -0.014751
 0.378537   -0.139725 0.058868
 0.226062   -0.080893 0.069865
 0.517547   -0.381139 0.057342
 0.520307   -0.277403 0.036798
 0.532526   -0.330915 -0.030428
 0.352578   -0.442299 -0.046274
 0.240846   -0.469777 0.021283
 0.382049   -0.477941 0.039835
 0.013090   -0.313061 -0.036457
-0.069535   -0.278471 0.041528
 0.021959   -0.381513 0.043988
-0.006728   -0.088293 -0.012647
 0.010523   -0.081095 0.070634
-0.076509   -0.142131 0.062830
 0.410136   -0.399120 0.424227
 0.436803   -0.485180 0.384473
 0.390082   -0.492645 0.475521
 0.252095   -0.612169 0.447252
 0.309005   -0.585760 0.358073
 0.164847   -0.600555 0.383520
-0.046270   -0.499641 0.356550
-0.154887   -0.413310 0.387426
-0.099341   -0.503292 0.446851
-0.137752   -0.259933 0.482895
-0.177663   -0.274094 0.408108
-0.094034   -0.204646 0.400205
 0.161364   -0.262035 0.498682
 0.112460   -0.199026 0.421785
 0.264977   -0.256342 0.420204
 0.989192    0.091014 0.178940
 0.857515    0.118749 0.142394
 0.900523    0.022596 0.197628
 0.934343   -0.033122 0.373975
 0.848901   -0.050858 0.321250
 0.785391   -0.036185 0.407783
 0.763096    0.124447 0.491724
 0.662524    0.073464 0.483725
 0.612254    0.180427 0.485143
 0.707777    0.350074 0.370920
 0.577024    0.319444 0.409635
 0.591842    0.371568 0.322451
 0.695265    0.354669 0.197016
 0.763867    0.280139 0.142302
 0.853156    0.313892 0.181412
 0.224322    0.289547 0.089375
 0.212845    0.346794 0.153820
 0.081830    0.337398 0.134265
 0.231501    0.091864 0.087086
 0.370141    0.042341 0.116584
 0.337244    0.146777 0.075381
 0.171259   -0.048656 0.270052
 0.278500   -0.058061 0.321266
 0.321528   -0.055115 0.230416
 0.113066    0.128925 0.431811
 0.142069    0.029301 0.413403
 0.001058    0.102746 0.405602
-0.046974    0.318647 0.306678
 0.081946    0.352706 0.291613
 0.046366    0.287801 0.370568
 0.774513   -0.282927 0.214791
 0.552159   -0.315941 0.236090
 0.602454   -0.118398 0.253776
 0.766775   -0.441495 0.199229
 0.632885   -0.152006 0.118637
 0.571830   -0.254342 0.357569

> Before doing this calculation, you checked your pseudopotentials
> with simpler systems ?

no, in fact it's not easy to find a system similar to this case but 
significantly smaller. I could get rid of maybe 20 C and 40 H atoms 
(methyl groups on the complexing rings) , but the rest should stay...
anyway, I need suggestions about what to try on the smaller system.

> (The pseudopotentials available at the WEB
> site should be used at your own risk, as it says ...)

What other pseudopotential should I try? Is there a summary about which 
one is used (normally) for what?

> I am not sure "ecut 8" is sufficient. It may be more increased ?
> (it really depends on pseudopotential type...)

Basically I have not enough RAM to increase ecut with this much k-points

> If your system is really inorganic, you could start
> with more coarse k-mesh, e.g., "kptrlen 20" (this is default) ...
> It may save CPU time ... (then, you can try with finer k-point mesh ...)

trying that did not help. Raising the ecut value to 16 with just one 
k-point (the default) also did not give convergence. The energies of the 
last iterations were oscillating like:

 ETOT 70  -481.69702974656
 ETOT 71  -559.11042553550
 ETOT 72  -532.60988475952
 ETOT 73  -562.59047284173
 ETOT 74  -500.10918656543
 ETOT 75  -559.68554769940
 ETOT 76  -532.23676368898
 ETOT 77  -563.55606577318
 ETOT 78  -483.50525232039
 ETOT 79  -556.36228690649
 ETOT 80  -534.78221001995

any more ideas?

arigato gozaimas :)

Denes