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[George Pau Shu Heng <gpau@MIT.EDU>]

Hi,

With regards to my observation below, I was wrong to suggest there is a 
bug related to the keyword angdeg.  Nevertheless, what I found is that 
the above issue occurs when the lattice length is large, and in this 
case when acell ~ 10.  For smaller, acell, example, 7, the issue was not 
observed.

I would be most grateful if someone could suggest a reason for my 
observation.

Thanks,
George


George Pau Shu Heng wrote:
> Hi,
>
> Sorry about that.  For the _WFK, the option for the atomic analysis is 0 
> and output choice is 2 (I am doing a 0-kpoint calculation and thus the 
> solution should be real.)  For the _DEN, the cut3d option used is 5.
>
> Last night, I realize that it seems to be due to the keyword angdeg. If, 
> instead of angdeg, I use rprim, this issue does not arise.  So, may I 
> suggest that it is a bug?
>
> Thanks,
> George
>
> Matthieu Verstraete wrote:
>
> > Which options did you use in cut3d (ideally give us the input for that 
> > too). For the density part you analyzed the _DEN with cut3d as well?
> >
> > Matthieu
>
> I am doing a simulation for the  diamond structure for Silicon as shown 
> in the attached input files. Everything went well until I realize that 
> the density of the electrons is not simply given by $2*\sum \psi2$. The 
> density of the wavefunctions solution in real space are obtained using 
> cut3d.  The results, as shown in
>
> http://web.mit.edu/~gpau/Public/Si/density.eps
>
> shows that the density is not  $2*\sum \psi2$.  Does anyone know why? 
> The data files and the pseudopotential file is available in
>
> http://web.mit.edu/~gpau/Public/Si
>
> The input file is as attached.
>
> Thanks,
> George
>
>
>
> # Silicon: diamond, one k point
>
> prtwf  1
> prtden 1
> getwfk -1
> prtpot 1
> prtvha 1
> prtvhxc 1
> prtvxc 1
>
> ndtset 80
> acell1 3*10 ecut1 59.15
> acell2 3*10.038 ecut2 58.7033
> acell3 3*10.0759 ecut3 58.2617
> acell4 3*10.1139 ecut4 57.825
> acell5 3*10.1519 ecut5 57.3932
> acell6 3*10.1899 ecut6 56.9662
> acell7 3*10.2278 ecut7 56.544
> acell8 3*10.2658 ecut8 56.1264
> acell9 3*10.3038 ecut9 55.7135
> acell10 3*10.3418 ecut10 55.3051
> acell11 3*10.3797 ecut11 54.9011
> acell12 3*10.4177 ecut12 54.5016
> acell13 3*10.4557 ecut13 54.1064
> acell14 3*10.4937 ecut14 53.7155
> acell15 3*10.5316 ecut15 53.3289
> acell16 3*10.5696 ecut16 52.9463
> acell17 3*10.6076 ecut17 52.5679
> acell18 3*10.6456 ecut18 52.1936
> acell19 3*10.6835 ecut19 51.8232
> acell20 3*10.7215 ecut20 51.4567
> acell21 3*10.7595 ecut21 51.0941
> acell22 3*10.7975 ecut22 50.7354
> acell23 3*10.8354 ecut23 50.3804
> acell24 3*10.8734 ecut24 50.0291
> acell25 3*10.9114 ecut25 49.6815
> acell26 3*10.9494 ecut26 49.3375
> acell27 3*10.9873 ecut27 48.997
> acell28 3*11.0253 ecut28 48.6601
> acell29 3*11.0633 ecut29 48.3266
> acell30 3*11.1013 ecut30 47.9965
> acell31 3*11.1392 ecut31 47.6698
> acell32 3*11.1772 ecut32 47.3465
> acell33 3*11.2152 ecut33 47.0264
> acell34 3*11.2532 ecut34 46.7095
> acell35 3*11.2911 ecut35 46.3959
> acell36 3*11.3291 ecut36 46.0853
> acell37 3*11.3671 ecut37 45.7779
> acell38 3*11.4051 ecut38 45.4736
> acell39 3*11.443 ecut39 45.1723
> acell40 3*11.481 ecut40 44.874
> acell41 3*11.519 ecut41 44.5786
> acell42 3*11.557 ecut42 44.2861
> acell43 3*11.5949 ecut43 43.9965
> acell44 3*11.6329 ecut44 43.7097
> acell45 3*11.6709 ecut45 43.4257
> acell46 3*11.7089 ecut46 43.1445
> acell47 3*11.7468 ecut47 42.866
> acell48 3*11.7848 ecut48 42.5902
> acell49 3*11.8228 ecut49 42.317
> acell50 3*11.8608 ecut50 42.0465
> acell51 3*11.8987 ecut51 41.7785
> acell52 3*11.9367 ecut52 41.5131
> acell53 3*11.9747 ecut53 41.2503
> acell54 3*12.0127 ecut54 40.9899
> acell55 3*12.0506 ecut55 40.7319
> acell56 3*12.0886 ecut56 40.4764
> acell57 3*12.1266 ecut57 40.2233
> acell58 3*12.1646 ecut58 39.9726
> acell59 3*12.2025 ecut59 39.7242
> acell60 3*12.2405 ecut60 39.4781
> acell61 3*12.2785 ecut61 39.2343
> acell62 3*12.3165 ecut62 38.9927
> acell63 3*12.3544 ecut63 38.7534
> acell64 3*12.3924 ecut64 38.5162
> acell65 3*12.4304 ecut65 38.2812
> acell66 3*12.4684 ecut66 38.0484
> acell67 3*12.5063 ecut67 37.8177
> acell68 3*12.5443 ecut68 37.5891
> acell69 3*12.5823 ecut69 37.3625
> acell70 3*12.6203 ecut70 37.138
> acell71 3*12.6582 ecut71 36.9155
> acell72 3*12.6962 ecut72 36.695
> acell73 3*12.7342 ecut73 36.4765
> acell74 3*12.7722 ecut74 36.2599
> acell75 3*12.8101 ecut75 36.0452
> acell76 3*12.8481 ecut76 35.8325
> acell77 3*12.8861 ecut77 35.6216
> acell78 3*12.9241 ecut78 35.4126
> acell79 3*12.962 ecut79 35.2054
> acell80 3*13 ecut80 35
> #acell: 3*5.0 acell+ 3*0.025
>
> # Definition of the unit cell
> #acell 3*11
> angdeg 60 60 60
> #rprim  0.0  0.5  0.5
> #       0.5  0.0  0.5
> #       0.5  0.5  0.0
>
> #Definition of the atom types
> ntypat 1
> znucl 14.0
>
> #Definition of the atoms
> natom 2
> typat 1 1
> xred -0.125 -0.125 -0.125
>       0.125  0.125  0.125
>
> #Definition of the planewave basis set
> ngfft 72 72 72
> nband 4
> intxc 1
> nkpt 1
> kpt 0 0 0
>
> nstep 100
> toldfe 1.0d-12
> occopt 1
> #tsmear 5.0d-3
> iscf 5
> ixc 6
> n1xccc  0