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:[email protected]>
*Sent: *Thursday, January 30, 2020 8:28 PM
*To: *[email protected]
<mailto:[email protected]>
*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:[email protected]>
> *Sent: *Thursday, January 30, 2020 6:39 PM
> *To: *A Mailing list for WIEN2k users
> <mailto:[email protected]>
> *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 <[email protected]> on behalf of 姜若
> 诗<[email protected]>
> *Sent:* Thursday, January 30, 2020 11:23 AM
> *To:* [email protected]
> *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
>
>
-------------------------------------------------------------------------------------------------------------------------------------------
>
>
> _______________________________________________
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
>
--
P.Blaha
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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