[Wien] something about the density matrix

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Jan 30 13:28:25 CET 2020


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
> 
> -------------------------------------------------------------------------------------------------------------------------------------------
> 
> 
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-- 

                                       P.Blaha
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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
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