[Wien] something about the density matrix
姜若诗
ruoshijiang at sjtu.edu.cn
Thu Jan 30 13:16:07 CET 2020
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
Sent: Thursday, January 30, 2020 6:39 PM
To: A Mailing list for WIEN2k users
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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