[Wien] Some questions about wavefunctions (2)
Thank you very much for your nice comment, Blaha and Gavin :) Can I have some more questions...? (about ALM) == [case.almblm] IF(MODUS.EQ.'ALM ') then WRITE(24,2055) s_kvec,t_kvec,z_kvec,n,ne,bname write(24,*) jatom,nemin,nemax,' jatom,nemin,nemax' endif .. IF(MODUS.EQ.'ALM ') then WRITE(24,*) mu,' ATOM' DO NUM=NEMIN,NEMAX write(24,*) num,WEIGHT(NUM),' NUM, weight' INDEX=0 DO L=0,LMAX2 DO M=-l,l INDEX=INDEX+1 write(24,4893)l,m,index,alm(INDEX,NUM),blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,3) ENDDO ENDDO ENDDO ENDIF (For example,) K-POINT: 0.00 0.00 0.00 131 15 1 1 1 8 jatom,nemin,nemax 1 ATOM 1 2.0004000E-003 NUM, weight 0 0 1 -0.20737529E-01 0.E+000.64788407E-01 0.E+000.E+00 0.E+00 -0.98289498E+00 0.E+000.E+00 0.E+00 1 -1 2 0.61826384E-15 0.13469406E-140.30619678E-14 0.46399003E-140.E+00 0.E+00 -0.22199147E-14 -0.34088473E-140.E+00 0.E+00 1 0 3 0.E+00 0.45633303E-150.E+00 0.57181360E-150.E+00 0.E+000.E+00 -0.44029052E-150.E+00 0.E+00 1 1 4 0.61826384E-15 -0.13469406E-140.30619678E-14 -0.46399003E-140.E+00 0.E+00 -0.22199147E-14 0.34088473E-140.E+00 0.E+00 .. == [case.radwf] IF(MODUS.EQ.'ALM ') then write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom) do l=0,lmax2 write(23,*) l if (l.le.lomax) then write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l), a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom)) else write(23,4647) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), jrj=1,jri(jatom)) endif enddo endif (For example,) 1 781 0.50 0.0136781479 2.15 0 0.9481208536E-03 -0.1049741009E-01 -0.3729211603E-04 0.4128910716E-030.00E+000.00E+00 0.1206062999E-02 -0.1335329547E-010.00E+000.00E+00 0.9610079736E-03 -0.1064009378E-01 -0.3779900075E-04 0.4185032008E-030.00E+000.00E+00 0.1222456140E-02 -0.1353479714E-010.00E+000.00E+00 0.9740702589E-03 -0.1078471687E-01 -0.3831277519E-04 0.4241916117E-030.00E+000.00E+00 0.1239072100E-02 -0.1371876583E-010.00E+000.00E+00 .. == Q1) The meanings of NUM and weight (in case.almblm) ex) For Tic, the value of N varies from 1 to 8. (NEMIN=1, NEMAX=8) Could you explain about their meanings...? Q2) How to use the values of u and u_dot (in case.radwf) It has 781 lines for each l value. Could you suggest any good way to treat them and do multiplication? (or recommend a readable source file related with this calculation?) (There were similar message, but not answered ... http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-March/010619.html) With best regards Kyohn -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120910/3ef6a799/attachment-0001.htm
[Wien] Some questions about wavefunctions
Dear WIEN2k users, Can I ask you some questions about wavefunctions? I hope to calculate some properties using the informations of wavefunctions. If I could understand the format of wavefunctions, I will be able to make a simple program to calculate some properties I want. There were good messages about this issue, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html and I read userguide, introduction(by S. Cottenier), and Singh's book. However I don't understanding some ideas still. So... could you help me? (1) In case of using WFPRI in case.in1 Here are the informations about the wavefunctions of TiC in case.output1. RECIPROCAL LATTICE VECTORS 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY 7.ENERGY 8.ENERGY 9.ENERGY 0 0 0 0.397668 0.00 0.00 0.00 0.874538 0.00 0.00 0.00 0.00 REALPART -1 -1 -1 0.160571 -0.213744 0.063162 0.076688 -0.173605 0.164494 0.365820 0.065700 -0.251862 REALPART 1 -1 -1 0.160571 0.010807 0.216013 0.093693 -0.173605 0.207857 -0.281200 0.207174 -0.066659 REALPART -1 1 -1 0.160571 -0.073154 -0.153052 0.163648 -0.173605 0.014673 -0.085825 -0.397011 0.157074 REALPART -1 -1 1 0.160571 -0.151398 0.000200 -0.180654 -0.173605 -0.387024 0.001205 0.124138 -0.342276 REALPART 1 1 -1 0.160571 0.151398 -0.000200 0.180654 -0.173605 -0.387024 0.001205 0.124138 0.342276 REALPART 1 -1 1 0.160571 0.073154 0.153052 -0.163648 -0.173605 0.014673 -0.085825 -0.397011 -0.157074 REALPART -1 1 1 0.160571 -0.010807 -0.216013 -0.093693 -0.173605 0.207857 -0.281200 0.207174 0.066659 REALPART 1 1 1 0.160571 0.213744 -0.063162 -0.076688 -0.173605 0.164494 0.365820 0.065700 0.251862 REALPART 0 0 -2 0.121667 -0.042756 0.043178 0.176478 0.023874 0.00 0.00 0.00 -0.065440 REALPART ... RECIPROCAL LATTICE VECTORS 10.ENERGY 11.ENERGY 12.ENERGY 13.ENERGY 14.ENERGY 15.ENERGY 0 0 0 0.00 0.00 0.00 0.00 -0.302844 0.00 -1 -1 -1 0.094600 0.291365 0.00 0.00 -0.220060 -0.351710 1 -1 -1 -0.319063 0.225903 0.00 0.00 -0.220060 0.351710 ... Q1) The meaning of K-vectors (for example, 0 0 0 or -1 -1 -1 or -1 1 -1 ...) Do they mean the direction(or axis) of the plane waves? Q2) The meaning of REALPART What is the reason to write ENERGY1~9(marked REALPART) and ENERGY10~15 separately? Q3) The meaning of #.ENERGYs I think they are the corresponding (linear-combination) 'coefficients'. Then, what is the shape of the basis? (Is there any recommendable book or paper to find the informations about this basis set?) (2) In case of switching ALM in case.in2 It prints the expansion coefficient Alm, Blm, ... Q4) The authenticity of Alm, Blm, ... For example, according to the equation (2.4) in UG, [wavefunction inside atomic sphere] = SUMlm [ ( Alm * ul + Blm * ul_dot ) * Ylm ] Then, how can I get the informations about ul and ul_dot? (Or, the calculated Alm, Blm, ... values are containing ul and ul_dot?) Thank you for reading this mail. Any response will be very helpful for me. (If I have some misunderstanding, please point out my mistakes!) With best regards Kyohn -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120906/4a2c5dad/attachment.htm
[Wien] Some questions about wavefunctions
The wf is written als psi(r)_k = Sum(K) c_K exp(iKr) So obviously the 3 numbers are the K-vectors (full reciprocal space lattice vectors) and the number is the corresponding c_K coefficient. This c_K is here just a real number, sumetimes it could be a complex number. and of course the c_K is different for each eigenvalue (1. 2 energy) 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY 7.ENERGY 8.ENERGY 9.ENERGY 0 0 0 0.397668 0.00 0.00 0.00 0.874538 0.00 0.00 0.00 0.00 REALPART -1 -1 -1 0.160571 -0.213744 0.063162 0.076688 Q1) The meaning of K-vectors (for example, 0 0 0 or -1 -1 -1 or -1 1 -1 ...) Do they mean the direction(or axis) of the plane waves? Q2) The meaning of REALPART What is the reason to write ENERGY1~9(marked REALPART) and ENERGY10~15 separately? Q3) The meaning of #.ENERGYs I think they are the corresponding (linear-combination) 'coefficients'. Then, what is the shape of the basis? (Is there any recommendable book or paper to find the informations about this basis set?) (2) In case of switching ALM in case.in2 It prints the expansion coefficient Alm, Blm, ... Q4) The authenticity of Alm, Blm, ... For example, according to the equation (2.4) in UG, [wavefunction inside atomic sphere] = SUMlm [ ( Alm * ul + Blm * ul_dot ) * Ylm ] Then, how can I get the informations about ul and ul_dot? (Or, the calculated Alm, Blm, ... values are containing ul and ul_dot?) Thank you for reading this mail. Any response will be very helpful for me. (If I have some misunderstanding, please point out my mistakes!) With best regards Kyohn ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] Some questions about wavefunctions
Regarding Q4, I have an answer for you, but it may not be entirely correct. Based on previous discussions on the mailing list: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011469.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012671.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011593.html It is my understanding that when ALM is set in case.in2, Alm and Blm are given in case.almblm. Also, RRAD1 and RADE1 are given in case.radwf. The file formats of case.almblm and case.radwf can be better understood by looking at the write statements in $WIENROOT/SRC_lapw2/l2main.F such as: write(24,4893)l,m,index,alm(INDEX,NUM),blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,3) write(23,4645)jatom,jri(jatom),r0(jatom),dx(jatom),rmt(jatom) if (l.le.lomax) then write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l), a1lo(jrj,3,l),b1lo(jrj,3,l),jrj=1,jri(jatom)) else write(23,4647) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), jrj=1,jri(jatom)) endif RRAD1 seems to imply R*RAD1 or RRAD1 = r*ul(r,E) with E set in case.in1. Correspondingly, it is believed that RADE1 = ul_dot(r,E). I guess r=jri=r0*exp((i-1)*dx). On 9/5/2012 5:54 PM, Kyohn Ahn wrote: Dear WIEN2k users, Can I ask you some questions about wavefunctions? I hope to calculate some properties using the informations of wavefunctions. If I could understand the format of wavefunctions, I will be able to make a simple program to calculate some properties I want. There were good messages about this issue, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-July/013407.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-October/012079.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012197.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007606.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-August/005665.html and I read userguide, introduction(by S. Cottenier), and Singh's book. However I don't understanding some ideas still. So... could you help me? (1) In case of using WFPRI in case.in1 Here are the informations about the wavefunctions of TiC in case.output1. RECIPROCAL LATTICE VECTORS 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY 7.ENERGY 8.ENERGY 9.ENERGY 0 0 0 0.397668 0.00 0.00 0.00 0.874538 0.00 0.00 0.00 0.00 REALPART -1 -1 -1 0.160571 -0.213744 0.063162 0.076688 -0.173605 0.164494 0.365820 0.065700 -0.251862 REALPART 1 -1 -1 0.160571 0.010807 0.216013 0.093693 -0.173605 0.207857 -0.281200 0.207174 -0.066659 REALPART -1 1 -1 0.160571 -0.073154 -0.153052 0.163648 -0.173605 0.014673 -0.085825 -0.397011 0.157074 REALPART -1 -1 1 0.160571 -0.151398 0.000200 -0.180654 -0.173605 -0.387024 0.001205 0.124138 -0.342276 REALPART 1 1 -1 0.160571 0.151398 -0.000200 0.180654 -0.173605 -0.387024 0.001205 0.124138 0.342276 REALPART 1 -1 1 0.160571 0.073154 0.153052 -0.163648 -0.173605 0.014673 -0.085825 -0.397011 -0.157074 REALPART -1 1 1 0.160571 -0.010807 -0.216013 -0.093693 -0.173605 0.207857 -0.281200 0.207174 0.066659 REALPART 1 1 1 0.160571 0.213744 -0.063162 -0.076688 -0.173605 0.164494 0.365820 0.065700 0.251862 REALPART 0 0 -2 0.121667 -0.042756 0.043178 0.176478 0.023874 0.00 0.00 0.00 -0.065440 REALPART ... RECIPROCAL LATTICE VECTORS 10.ENERGY 11.ENERGY 12.ENERGY 13.ENERGY 14.ENERGY 15.ENERGY 0 0 0 0.00 0.00 0.00 0.00 -0.302844 0.00 -1 -1 -1 0.094600 0.291365 0.00 0.00 -0.220060 -0.351710 1 -1 -1 -0.319063 0.225903 0.00 0.00 -0.220060 0.351710 ... Q1) The meaning of K-vectors (for example, 0 0 0 or -1 -1 -1 or -1 1 -1 ...) Do they mean the direction(or axis) of the plane waves? Q2) The meaning of REALPART What is the reason to write ENERGY1~9(marked REALPART) and ENERGY10~15 separately? Q3) The meaning of #.ENERGYs I think they are the corresponding (linear-combination) 'coefficients'. Then, what is the shape of the basis? (Is there any recommendable book or paper to find
