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transition metal ions in water

Posted: Mon Sep 07, 2015 9:05 pm
by dingpan
Hi Francois,

My simulation box contains 63 water molecules and one Fe++ ion.
I found it was very difficult to converge SCF, and guess it is due to the unpaired d electrons.
The qbox input and structure files are included below (btw. I could not attach them because of the extension restriction of this forum).
Could you give me some suggestions?
Thank you very much!

Best wishes,
Ding
======================
set nrowmax 64
rseed
species hydrogen D_HSCV_PBE-1.0.xml
species oxygen O_HSCV_PBE-1.0.xml
species iron Fe_ONCV_PBE-1.0.xml
#
## scf
#
set nspin 2
set net_charge +2
set fermi_temp 3000
set xc PBE
set ecut 85
set wf_dyn JD
#set ecutprec 20
set scf_tol 0.00000001
#
## structure
#
struc.qbox
randomize_wf
run -atomic_density 0 200 20
======================

Code: Select all

set cell   20.1784955627 0.0 0.0 0.0   20.1784955627 0.0 0.0 0.0   20.1784955627
atom    H1        hydrogen      12.01866     7.82347     6.33058
atom    O1          oxygen      10.16673     8.08803     6.34948
atom    H2        hydrogen       9.75099     6.29279     6.19830
atom    O2          oxygen      11.86748     7.76677     9.20297
atom    O3          oxygen      14.15405     9.24076    14.60758
atom    O4          oxygen      17.63114    15.57134     7.35103
atom    O5          oxygen       7.31324    15.04222    10.33680
atom    O6          oxygen      17.78232    13.81390     0.17008
atom    O7          oxygen      -0.47243     5.78256     3.21253
atom    O8          oxygen      17.95240     0.79368    19.55867
atom    O9          oxygen       6.00933    11.18718     7.01088
atom    O10         oxygen       0.92597     7.42662    17.93350
atom    O11         oxygen      14.77766     8.97620    19.29410
atom    O12         oxygen       2.04090     2.17319    15.25009
atom    O13         oxygen      13.43595     1.07714    16.27054
atom    O14         oxygen       4.79990     5.59359     4.96998
atom    O15         oxygen      20.14448    15.77921    11.45174
atom    O16         oxygen       9.39194     7.18096     1.71965
atom    O17         oxygen      10.92262     5.40462    17.47997
atom    O18         oxygen       1.92752     1.90862     1.37950
atom    O19         oxygen      15.09891    14.96663    12.64227
atom    O20         oxygen       2.41885    18.48152    18.16027
atom    O21         oxygen      15.59024     8.82502     4.66762
atom    O22         oxygen      13.85169     3.83614    12.47219
atom    O23         oxygen      15.55245    10.90372    10.24232
atom    O24         oxygen      19.52087    11.90527     4.47865
atom    O25         oxygen      17.47997     1.11494     4.78101
atom    O26         oxygen       7.14316    14.51310    16.79967
atom    O27         oxygen       7.86126    18.34924    20.67360
atom    O28         oxygen       2.96687    10.43129     1.34171
atom    O29         oxygen       4.72432     7.71008     9.86437
atom    O30         oxygen       0.37795     1.83303    10.29901
atom    O31         oxygen      13.49264     4.85660     3.51489
atom    O32         oxygen      11.90527    15.94929     8.59825
atom    O33         oxygen       6.23610     4.06291    19.46418
atom    O34         oxygen       5.82036     0.98266     9.22186
atom    O35         oxygen       0.85038     9.86437     8.97620
atom    O36         oxygen      10.96041    10.88482     4.47865
atom    O37         oxygen       5.04557     7.19986    14.73986
atom    O38         oxygen       9.31635     4.17629     7.36993
atom    O39         oxygen      12.35881    20.50353     7.04868
atom    O40         oxygen      14.36192    13.96508     3.60938
atom    O41         oxygen      10.37460     0.09449    11.84858
atom    O42         oxygen       2.13539    14.07846    17.30989
atom    O43         oxygen      17.93350    16.89415    16.70518
atom    O44         oxygen      19.16182    11.54623    14.34302
atom    O45         oxygen       2.22988    -0.09449     5.99043
atom    O46         oxygen       4.17629    12.39660    12.92573
atom    O47         oxygen      17.19651     4.96998    15.77921
atom    O48         oxygen       3.57158    15.08001     1.92752
atom    O49         oxygen       3.76055    18.29255    12.66117
atom    O50         oxygen      12.28322    13.07690    18.48152
atom    O51         oxygen       2.77790    15.21230     7.23765
atom    O52         oxygen       8.10693     4.25188    12.75565
atom    O53         oxygen       8.44708    10.16673    16.45951
atom    O54         oxygen      16.23275    19.74764     9.42973
atom    O55         oxygen       8.20141     0.45353     4.79990
atom    O56         oxygen       0.41574     6.95419    13.03911
atom    O57         oxygen      10.37460    11.13049    12.01866
atom    O58         oxygen       7.40773     0.34015    16.23275
atom    O59         oxygen       8.48487    15.55245     5.46131
atom    O60         oxygen       7.74788    11.82969     0.49133
atom    O61         oxygen      17.89571     0.54802    14.19184
atom    O62         oxygen      20.14448    17.66894     2.75900
atom    O63         oxygen      17.08312     5.51800     8.65495
atom    H3        hydrogen      16.93195     3.08025    15.40127
atom    H4        hydrogen      14.19184     4.96998    13.87059
atom    H5        hydrogen       9.99665     7.19986     9.03289
atom    H6        hydrogen      14.07846    15.62804     4.42196
atom    H7        hydrogen      13.09580    10.86593    14.75876
atom    H8        hydrogen      10.84703    16.19495     6.97309
atom    H9        hydrogen      12.22653    14.24853     8.73053
atom    H10       hydrogen      21.08934    12.37771     5.38572
atom    H11       hydrogen       6.04712    15.94929    16.32723
atom    H12       hydrogen      17.95240    14.07846     6.10382
atom    H13       hydrogen      18.08468    12.32101    -0.92597
atom    H14       hydrogen       3.45820     3.15584     1.07714
atom    H15       hydrogen      -0.03779     4.06291     2.79679
atom    H16       hydrogen       6.97309    -0.41574     3.51489
atom    H17       hydrogen      16.74297     0.62361    18.25475
atom    H18       hydrogen       5.25344    11.16828     5.23454
atom    H19       hydrogen       5.80146     4.79990    17.93350
atom    H20       hydrogen       2.77790     7.16206    18.06578
atom    H21       hydrogen       9.27856    10.71475    13.49264
atom    H22       hydrogen      13.36036     0.56692    14.51310
atom    H23       hydrogen       3.11805     3.40151    15.96819
atom    H24       hydrogen       3.15584     1.22832    14.15405
atom    H25       hydrogen       7.72898    13.32257    10.65806
atom    H26       hydrogen      18.31145     5.83925    14.70207
atom    H27       hydrogen      10.54467     2.72121     7.31324
atom    H28       hydrogen       3.81725     6.48176     6.08492
atom    H29       hydrogen       1.75745    10.94151     0.07559
atom    H30       hydrogen      18.33034    15.93039    12.18873
atom    H31       hydrogen      14.51310    10.77144    19.84212
atom    H32       hydrogen       9.33525     6.29279     3.32592
atom    H33       hydrogen      11.75410     3.83614    17.02643
atom    H34       hydrogen       6.17940    11.30056     0.83148
atom    H35       hydrogen       8.69274    11.28166     1.94642
atom    H36       hydrogen      11.05490    11.65961    19.12403
atom    H37       hydrogen      17.91460    15.11781    16.34613
atom    H38       hydrogen       8.37149    16.93195     4.28968
atom    H39       hydrogen       3.45820    19.06734    16.68628
atom    H40       hydrogen       2.34326     0.43464     2.43775
atom    H41       hydrogen       3.23143    13.54934    14.21074
atom    H42       hydrogen      11.84858    12.28322     3.53379
atom    H43       hydrogen      17.30989    11.07380    14.36192
atom    H44       hydrogen      16.11936    10.67695     8.37149
atom    H45       hydrogen      19.36969     1.30391    18.63270
atom    H46       hydrogen      14.85325     9.22186    10.80923
atom    H47       hydrogen      12.50999    19.82323     5.27234
atom    H48       hydrogen      12.35881    14.66427    19.65315
atom    H49       hydrogen      13.22808     8.25810    18.53821
atom    H50       hydrogen      16.49731     1.83303     3.49599
atom    H51       hydrogen      12.54778    -0.03779    17.42327
atom    H52       hydrogen      12.30212     6.23610     9.99665
atom    H53       hydrogen      10.26121    -1.09604    10.26121
atom    H54       hydrogen       7.29434    14.34302     5.72587
atom    H55       hydrogen      -0.86927     9.56201     9.58091
atom    H56       hydrogen       3.15584    12.15094     2.19208
atom    H57       hydrogen      11.22497     7.52111     1.77634
atom    H58       hydrogen       6.25499     8.50377     9.50532
atom    H59       hydrogen      -0.39684     1.77634    12.01866
atom    H60       hydrogen       0.69920     7.21875    16.10047
atom    H61       hydrogen       1.15273    19.70984    18.53821
atom    H62       hydrogen       8.71164     1.68186     3.42040
atom    H63       hydrogen       8.90061    15.66583    10.01555
atom    H64       hydrogen      18.65160     4.59203     8.97620
atom    H65       hydrogen       6.50066     6.04712    14.58869
atom    H66       hydrogen       6.33058     5.53690    20.76809
atom    H67       hydrogen       7.10537     1.00155    10.86593
atom    H68       hydrogen      16.51621    13.41706     1.32281
atom    H69       hydrogen       1.36060     8.23921     8.31479
atom    H70       hydrogen      16.59180    16.79967     6.53845
atom    H71       hydrogen       1.88973    15.83590    16.85636
atom    H72       hydrogen       5.89595    12.86903    13.56823
atom    H73       hydrogen      12.35881    10.80923     5.87705
atom    H74       hydrogen       5.74477     8.88171    15.25009
atom    H75       hydrogen      13.71941    16.06267    12.05645
atom    H76       hydrogen       7.63449     3.81725     6.74632
atom    H77       hydrogen      13.49264    20.03110     8.40928
atom    H78       hydrogen      15.34458    12.54778     4.51645
atom    H79       hydrogen       2.09760    16.15716     2.43775
atom    H80       hydrogen       7.89906     0.68030    17.93350
atom    H81       hydrogen       6.04712     6.91640     4.57314
atom    H82       hydrogen       8.93840    17.23430    19.70984
atom    H83       hydrogen       4.47865    11.71630     8.03134
atom    H84       hydrogen       0.92597    13.19029    16.23275
atom    H85       hydrogen      17.38548    16.72408    18.40593
atom    H86       hydrogen      14.58869     9.52422    16.44062
atom    H87       hydrogen      15.04222     4.30858    11.03600
atom    H88       hydrogen       9.65650     4.21409    12.05645
atom    H89       hydrogen       5.14006    18.31145    11.48953
atom    H90       hydrogen       0.56692     0.52912     6.23610
atom    H91       hydrogen      14.98553    13.17139    11.92417
atom    H92       hydrogen      19.91771    16.70518     1.09604
atom    H93       hydrogen       1.03935     8.56046    12.58558
atom    H94       hydrogen      13.19029     3.02356     2.34326
atom    H95       hydrogen       7.06758     5.15895    11.50843
atom    H96       hydrogen       1.15273     5.46131    12.11314
atom    H97       hydrogen       2.85349    16.78077    12.26432
atom    H98       hydrogen       8.23921    10.97931    18.02799
atom    H99       hydrogen       0.79368     6.29279     1.88973
atom    H100      hydrogen       7.19986     0.66140     7.74788
atom    H101      hydrogen      19.21851    12.81234    13.13360
atom    H102      hydrogen       2.79679    16.76187     6.16051
atom    H103      hydrogen      19.82323    12.09425     2.74010
atom    H104      hydrogen       6.53845    18.55711    19.63425
atom    H105      hydrogen       9.46753     8.61715    16.47841
atom    H106      hydrogen      12.32101     5.02667     4.89439
atom    H107      hydrogen       6.97309    14.47530    18.70829
atom    H108      hydrogen      18.04688    20.04999     9.80768
atom    H109      hydrogen      19.44528    19.25631     2.02201
atom    H110      hydrogen      11.75410     1.36060    11.94307
atom    H111      hydrogen       4.06291    14.75876     0.17008
atom    H112      hydrogen      16.40282     0.64251     6.10382
atom    H113      hydrogen       4.47865     8.84392    11.43284
atom    H114      hydrogen      14.09736     7.80457     4.19519
atom    H115      hydrogen      16.98864     7.71008     4.59203
atom    H116      hydrogen       8.03134     1.85193    15.08001
atom    H117      hydrogen       3.21253     1.22832     6.34948
atom    H118      hydrogen      10.96041     9.82658    10.79034
atom    H119      hydrogen       1.45509     0.17008     9.99665
atom    H120      hydrogen       3.89284    15.40127     8.67384
atom    H121      hydrogen      19.14293     0.56692    15.60914
atom    H122      hydrogen      17.34769    -1.07714    14.85325
atom    H123      hydrogen      19.87992    16.00598     9.44863
atom    H124      hydrogen       9.61871     5.42351    18.87836
atom    H125      hydrogen      15.87370    18.04688     9.65650
atom    H126      hydrogen      16.10047     4.79990     7.35103
atom   Fe1            iron      12.71786    19.27521     0.88817