transition metal ions in water
Posted: Mon Sep 07, 2015 9:05 pm
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
======================
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