[Wien] something about the density matrix
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Jan 30 14:33:33 CET 2020
You can check the "update" page for a history and the main changes. I'm
quite sure that the 2016 dmat in lapw2 was not correct in all cases
(symmetries).
On 1/30/20 1:54 PM, 姜若诗 wrote:
> I used version: WIEN2k_16.1, We don’t update the most recent version.
> Maybe it’s something cause it wrong.
>
> I will use WIEN2k_19.1 to do the same thing, If I still have problem, I
> will let you know.
>
> Thank you very much!
>
> Regards,
>
> Jasmine.
>
> *From: *Peter Blaha <mailto:pblaha at theochem.tuwien.ac.at>
> *Sent: *Thursday, January 30, 2020 8:28 PM
> *To: *wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>
> *Subject: *Re: [Wien] something about the density matrix
>
> Are you using the most recent WIEN2k_19.1 version ?? (Previous versions
>
> could have had some bug).
>
> If yes, Please send me the struct file (to my private email) and I'll
>
> try to verify (and fix) the problem.
>
> Regards
>
> Peter Blaha
>
> On 1/30/20 1:16 PM, 姜若诗 wrote:
>
> > Yes, everything is right, but the answer is wrong.
>
> >
>
> > However, I try to use x lapwdm to create the new density matrix, the
>
> > answer is different with the former density matrix which calculate by x
>
> > lapw2. And the new trace of density matrix is agree with the partial
>
> > charges sphere d orbital. ( equal to 4.24).
>
> >
>
> > Do you know why the results are different from x lapwdm and x lapw2?
>
> > Cause usually we don’t run the x lapwdm, we just use runsp_lapw to do
>
> > the calculation and the result of case.scf is from case.dmatup using x
>
> > lapw2, which is totally wrong. So I want to know the reason.
>
> >
>
> > Looking forward to your reply.
>
> >
>
> > Regards,
>
> >
>
> > Jasmine.
>
> >
>
> > --------------------------------------------case.dmatup by using ‘x
>
> > lapwdm’------------------------------------------------
>
> >
>
> > 1 atom density matrix
>
> >
>
> > 2 -0.000000 -0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal
> system
>
> >
>
> > 8.434407350603E-01 -5.421011859548E-20 -5.767192279293E-13
>
> > 2.115942936830E-10
>
> >
>
> > 4.595643053517E-02 -5.186184711430E-12 2.124411757620E-12
>
> > 2.386160098194E-10
>
> >
>
> > -3.820409375453E-02 1.467943531265E-11
>
> >
>
> > -5.766775945659E-13 -2.115942936830E-10 8.420614513118E-01
>
> > 4.417621069238E-28
>
> >
>
> > -2.035371871045E-12 -5.005882217579E-10 -4.558281203922E-02
>
> > -1.478855820594E-12
>
> >
>
> > -2.124425635408E-12 -2.386159958874E-10
>
> >
>
> > 4.595643053517E-02 5.186184711430E-12 -2.035427382197E-12
>
> > 5.005882217579E-10
>
> >
>
> > 8.704389870434E-01 1.458114115773E-26 2.035427382197E-12
>
> > 5.005882217579E-10
>
> >
>
> > 4.595643053517E-02 -5.186184711430E-12
>
> >
>
> > 2.124439513196E-12 -2.386159958874E-10 -4.558281203922E-02
>
> > 1.478855820594E-12
>
> >
>
> > 2.035371871045E-12 -5.005882217579E-10 8.420614513118E-01
>
> > -8.456588903969E-28
>
> >
>
> > 5.766359612025E-13 -2.115942936830E-10
>
> >
>
> > -3.820409375453E-02 -1.467943531265E-11 -2.124397879832E-12
>
> > 2.386160098194E-10
>
> >
>
> > 4.595643053517E-02 5.186184711430E-12 5.766775945659E-13
>
> > 2.115942936830E-10
>
> >
>
> > 8.434407350603E-01 5.421012500103E-20
>
> >
>
> > ----------------------------------------------case.dmatup by using
>
> > ‘runsp_lapw’----------------------------------------------------
>
> >
>
> > 1 atom density matrix
>
> >
>
> > 2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal
> system
>
> >
>
> > 2.8005160871445E-01 0.0000000000000E+00
>
> > -3.0216407857826E-12 6.7145677128848E-13
>
> >
>
> > 1.5324160056603E-02 -3.9664653479197E-06
>
> > 2.6399668898113E-12 2.0249072052783E-13
>
> >
>
> > -1.2540961586142E-02 -9.2618304124408E-13
>
> >
>
> > -3.0216347173528E-12 -6.7145422790243E-13 2.7994357617885E-01
>
> > 0.0000000000000E+00
>
> >
>
> > 2.3155181089256E-12 -8.5717374930559E-13
>
> > -1.5018560016544E-02 8.0191364535328E-13
>
> >
>
> > -2.6399626062138E-12 1.6438865579330E-13
>
> >
>
> > 1.5324160056603E-02 3.9664653479197E-06
>
> > 2.3155163240933E-12 8.5717374930559E-13
>
> >
>
> > 2.8889820760347E-01 0.0000000000000E+00 -2.3155152531939E-12
>
> > -7.7723949878888E-13
>
> >
>
> > 1.5324160056603E-02 3.9664638506938E-06
>
> >
>
> > 2.6399593935156E-12 -2.0249183604803E-13
>
> > -1.5018560016544E-02 -8.0192060619930E-13
>
> >
>
> > -2.3155093632472E-12 7.7723949878888E-13 2.7994357617885E-01
>
> > 0.0000000000000E+00
>
> >
>
> > 3.0216343603863E-12 6.3767083267023E-13
>
> >
>
> > -1.2540961586142E-02 9.2618893119071E-13
>
> > -2.6399699240262E-12 -1.6439066372965E-13
>
> >
>
> > 1.5324160056603E-02 -3.9664638506938E-06
>
> > 3.0216479251119E-12 -6.3766699528076E-13
>
> >
>
> > 2.8005160871445E-01 0.0000000000000E+00
>
> >
>
> >
> -------------------------------------------------------------------------------------------------------------------------------------------------
>
> >
>
> > *From: *Tran, Fabien <mailto:fabien.tran at tuwien.ac.at>
>
> > *Sent: *Thursday, January 30, 2020 6:39 PM
>
> > *To: *A Mailing list for WIEN2k users
>
> > <mailto:wien at zeus.theochem.tuwien.ac.at>
>
> > *Subject: *Re: [Wien] something about the density matrix
>
> >
>
> > In principle they should agree. Is this block of the density matrix
>
> > really corresponding to atom 1 and the corresponding spin?
>
> >
>
> > *From:*Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 姜若
>
> > 诗<ruoshijiang at sjtu.edu.cn>
>
> > *Sent:* Thursday, January 30, 2020 11:23 AM
>
> > *To:* wien at zeus.theochem.tuwien.ac.at
>
> > *Subject:* [Wien] something about the density matrix
>
> >
>
> > Dear all,
>
> >
>
> > I have a question, below is the data of case.scf.
>
> >
>
> > Why the trace of the density matrix is not consistent with the :QTL001,
>
> > partial charges sphere of the d orbital(L = 2)? Did something wrong?
>
> >
>
> > Looking forward to your reply. Thank you.
>
> >
>
> > Regards,
>
> >
>
> > Jasmine
>
> >
>
> >
> -------------------------------------------------------------------------------------------------------------------------------------------
>
> >
>
> > :POS001: ATOM -1 X,Y,Z = 0.75000 0.75000 0.50000 MULT= 4 ZZ=
> 28.000 Ni1
>
> >
>
> > LMMAX 16
>
> >
>
> > LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5
>
> > 4 6 0 6 2 6 4 6 6
>
> >
>
> > :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.4660 (RMT=
>
> > 1.9800 )
>
> >
>
> > :PCS001: PARTIAL CHARGES SPHERE = 1
>
> > S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
>
> >
>
> > :QTL001: 0.1192 3.0914 4.2412 0.0112 1.0134 1.0390 1.0389 0.8706 0.8050
>
> > 0.8816 0.8877 0.7962
>
> >
>
> > Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
>
> > E-f-low
>
> >
>
> > :EPL001: 0.0137 -0.7431 3.0018 -4.1369 0.0179 -0.6935 0.0022
>
> > -0.7084
>
> >
>
> > Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi
>
> > E-f-hi
>
> >
>
> > :EPH001: 0.1054 0.2634 0.0897 0.2885 4.2235 0.4988 0.0092
>
> > 0.3393
>
> >
>
> > Density matrix block, real part. L= 2
>
> >
>
> > 0.28001 0.00000 0.01533 0.00000 -0.01255
>
> >
>
> > 0.00000 0.27989 0.00000 -0.01501 0.00000
>
> >
>
> > 0.01533 0.00000 0.28883 0.00000 0.01533
>
> >
>
> > 0.00000 -0.01501 0.00000 0.27989 0.00000
>
> >
>
> > -0.01255 0.00000 0.01533 0.00000 0.28001
>
> >
>
> > Density matrix, imag part
>
> >
>
> > 0.00000 0.00000 0.00000 0.00000 0.00000
>
> >
>
> > 0.00000 0.00000 0.00000 0.00000 0.00000
>
> >
>
> > 0.00000 0.00000 0.00000 0.00000 0.00000
>
> >
>
> > 0.00000 0.00000 0.00000 0.00000 0.00000
>
> >
>
> > 0.00000 0.00000 0.00000 0.00000 0.00000
>
> >
>
> >
> -------------------------------------------------------------------------------------------------------------------------------------------
>
> >
>
> >
>
> > _______________________________________________
>
> > Wien mailing list
>
> > Wien at zeus.theochem.tuwien.ac.at
>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> >
>
> --
>
> P.Blaha
>
> --------------------------------------------------------------------------
>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
>
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
>
> --------------------------------------------------------------------------
>
> _______________________________________________
>
> Wien mailing list
>
> Wien at zeus.theochem.tuwien.ac.at
>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
More information about the Wien
mailing list