[Wien] Question about large RKmax
Dear WIEN2k users I'm sorry. In the last mail, the link was broken,, I have a problem about large RKmax. Please see the attached file: There are some parts of bandstructure of my system with various RKmax values. In my case only a large RKmax (11~12) shows good results. Is there anyone who had similar experiences? # Details: # The smallest Rmt = 2.5 (atomic distances are pretty long) / # Heavy elements from Os to Bi line / My biggest concern, really, is that whether the results are in the "numerical linear dependency" problem or not. Is there any other method to check the issue? Thank you for reading this email. Any response in this regard will be very helpful for me. With best regards - Kyohn ___ Wien mailing list Wien@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] Question about large RKmax
Dear WIEN2k users, I have a problem about large RKmax. Please see the below png file: http://blogattach.naver.com/32a72e9d8cd5d60a25c0a493ab4a384febbe47a512/20170914_54_blogfile/butz1004_1505360157025_cOW3qT_png/rkm.png?type=attachment There are some parts of bandstructure of my system with various RKmax values. In my case only a large RKmax (11~12) shows good results. It there anyone who had similar experiences? # Details: # The smallest Rmt = 2.5 (atomic distances are pretty long) / # Heavy elements from Os to Bi line / # The total E converges as RKmax increase / My biggest concern, really, is that whether the results are in the "numerical linear dependency" problem or not. Is there any other method to check the issue? Thank you for reading this email. Any response in this regard will be very helpful for me. With best regards - Kyohn ___ Wien mailing list Wien@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
Re: [Wien] Question about mBJ+eece
Dear prof. Peter Blaha Yes. What I encountered is the gap problem :) In my case only mBJ+SO+EECE reproduced the metal to insulator transition, while the other methods failed. However the energy gap is pretty large, against my expectation. That's why I suspect an overestimation of the correlation effects. I appreciate your useful advice, and will try [mBJ+SO+EECE]→[mBJ+SO]. Have a happy weekend.!♧ - Kyohoon ___ Wien mailing list Wien@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
Re: [Wien] WARNING with eece (EF not accurate)
Also I thank you again for the new runeece_lapw. It works fine! :) - Kyohoon ___ Wien mailing list Wien@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
Re: [Wien] Question about mBJ+eece
Dear prof. Peter Blaha Unfortunately, my case is a 5d system ... I should consider my results carefully and try other methods. Thank you very much for your advice. It is really helpful for me :) - Kyohoon ___ Wien mailing list Wien@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] Question about mBJ+eece
Dear WIEN2k users Can mBJ+eece show a reasonable result? i.e., Is there any possibility of overestimation on the strong correlation effects? Recently, I god some results of mBJ+SO & GGA+SO+eece & mBJ+SO+eece , but only mBJ+SO+eece showed an expected result. Thank you in advance for any helpful advice. Have a nice day.! - Kyohoon ___ Wien mailing list Wien@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
Re: [Wien] WARNING with eece (EF not accurate)
Dear prof. Peter Blaha Thank you very much for your quick response.! I checked the inputs: ### case.in2c ### TOT (TOT,FOR,QTL,EFG,FERMI) -12.80 115.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 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 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist ### case.in2ceece ### TOT EECE (TOT,FOR,QTL,EFG,FERMI) -12.80 15.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 1 3 1 2 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 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 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist Does runeece_lapw have a small bug ..? (wrong NE value) I made some change to write the correct value of NE (15 → 115), then the problem disappeared. Thank you again for your help :) Have a nice day♧ - Kyohoon ___ Wien mailing list Wien@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] WARNING with eece (EF not accurate)
Dear WIEN2k users In my [runsp_lapw -so -eece] run, [x lapw2 -eece] shows a strange work. x lapw0 -p x lapw1 -up -p x lapw1 -dn -p x lapwso -up -orb -p x lapw2 -up -p -c -so x lapw2 -dn -p -c -so x lcore -up x lcore -dn x lapwdm -up -p -so -c x lapw2 -c -up -so -p -eece x lapw2 -c -dn -so -p -eece x lapw0 -p -eece x orb -up -p x orb -dn -p x mixer -eece -orb In the first call of lapw2 (without -eece) there is no problem. However in the second call of lapw2 (with -eece), the code warns me for the integration. * WARNING: EF not accurate, new emin,emax,NE-min,NE-max * not only once, but "every" cycle It there anyone who had similar experiences? My system is a cubic perovskite (transition-metal oxide) with ferromagnetic insulating phase. * I tried both of [TETRA] and [TEMP 0.005]. TETRA shows above problem, but describe well the insulating state. TEMP does not show the EF problem, but I could not get the insulating solution with TEMP. * Also I tried with a high k-mesh (32x32x32), but the problem still appeared. Thank you for reading this email. Any response in this regard will be very helpful for me. With best regards - Kyohoon ___ Wien mailing list Wien@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] Some questions about spin-orbit treatment
Dear WIEN2k users Hi. I am studying some materials which have strong spin-orbit coupling (SOC) effects. What I want to do is a modeling with simple SOC form, such as H_so → ξvec[L]·vec[S]. I read some lecture notes, and noticed that WIEN2k works with Dirac relativistic treatment in LAPWSO. Question1) Can LAPWSO print out vec[L] (i.e., with three components) for each k-point? == I also realized that one can get vec[L] for each k-point from LAPWDM (with some modification of the code). Question2) With 「vec[L] & vec[S] from LAPWDM」 and 「ξ from LAPWSO」, is it possible to make a model, H_so → ξvec[L]·vec[S]? == Any comment will be very helpful for me. Thank you for reading this e-mail, and have a nice day. - Kyohn ___ Wien mailing list Wien@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
Re: [Wien] wien2wannier interface
Hi, Elias. Maybe I can share my experiences. I'm a user of v0.96. The problem occurs when _ exists in the filename. More specifically, the trouble appears when I tried to get Wannier plots. I think that the key is in either [prepare_plots.sh] or [xsfAll.sh]. (I could not find any problem with other operations, such as write_w2win, write_win, w2w, ..., etc.) My filename was, for example, [SrVO3_super.~~~]. Then the outputs (~xsf files, etc,) were strange. I deleted _ in the name of input files, i.e., [SrVO3_super.~~~] → [SrVO3super.~~~]. Then the problem disappeared. Have a nice day.! - Kyohn ___ Wien mailing list Wien@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
Re: [Wien] wien2wannier interface
Hi, Mondal. Could you try to delete _ in the name of your files? for example.., [abc_qwe.vector] → [abcqwe.vector] I had a similar experience to you (for old version of w2wan). Have a nice day.! - Kyohn ___ Wien mailing list Wien@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] Coefficients in SOC calculations
Dear WIEN2k users, I hope to obtain the coefficients for eigenvectors in case of including spin-orbit coupling, and have read below comments. # http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01780.html # http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07304.html In LAPW1, I checked that Z(NV,NE) (or ZLOCAL) in wfpnt.F has the informations and will be printed out like below. (with the option WFPRI) RECIPROCAL LATTICE VECTORS 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY ... -2 0 0 0.275695 0.258192 0.00 0.102118 -0.499471 -0.566221 ... 0 0 0 0.275695 -0.258192 0.00 0.102118 -0.499471 0.566221 ... -1 -1 -1 0.259429 0.00 0.239793 -0.156834 0.421004 0.00 ... -1 -1 1 0.259429 0.00 -0.239793 -0.156834 0.421004 0.00 ... i.e., Z(1,1) Z(1,2) Z(1,3) Z(1,4) ... Z(2,1) Z(2,2) Z(2,3) Z(2,4) ... Z(3,1) Z(3,2) Z(3,3) Z(3,4) ... ... Q) I found the array vect(@,#,spin) in LAPWSO, and expect it replaces the role of Z. So I think that to get the coefficients, one should print it like vect(1,1,1) vect(1,2,1) vect(1,3,1) vect(1,4,1) ... vect(2,1,1) vect(2,2,1) vect(2,3,1) vect(2,4,1) ... vect(3,1,1) vect(3,2,1) vect(3,3,1) vect(3,4,1) ... ... Is the process OK..? If not, is there any extra treatment for vect..? Thank you for reading this mail. Any comment will be very helpful for me. Have a nice day! Kyohn ___ Wien mailing list Wien@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] Occupation matrix in SOC calculations
Dear WIEN2k users, I would like to print an occupation matrix in the |j, m_j basis (instead of |l, m_l for each spin) in an LDA+U+SOC calculation. Could you give me comments? With best regards - Kyohn ___ Wien mailing list Wien@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
Re: [Wien] Occupation matrix in SOC calculations
Dear Prof. Blaha, Thank you very much for the response! It is very helpful for me. : ) Best regards, - Kyohn ___ Wien mailing list Wien@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
Re: [Wien] Wien2Wannier with spin-orbit coupling
Dear Elias, I'm really sorry for my late response, and appreciate your fruitful report (about ifort+ATLAS). My problem was solved: It was just the problem of reading lapw2 -c in dayfile. (and also I'm thankful for the discussion, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/019639.html) == At present, my trouble is that how to treat the real and imaginary part of Wannier functions (FWs). (especially, in case of including spin-orbit coupling) I think that either or both of the up and down WFs can (should?) be complex. (For example, Fig. 4. in Comp. Phys. Commun. 181, 1888 (2010)) Q) Could anyone give me some comments for treating the real/imaginary of WFs? Par exemple, [1] Do I need to touch up the source code to separate them in outputs? [2] or I have to do special handle the basis WF orbits in w2win files? [3] or they have already been separately in outputs? (in each xsf files) If [3] is the right way, I have another question. Q) There should be twelve xsf files for SrVO3 (incl SO): Does which file have which part of real/imaginary? case_1.xsfup ┐ case_2.xsfup ┤ⓐ case_3.xsfup ┘ case_4.xsfup ┐ case_5.xsfup ┤ⓑ case_6.xsfup ┘ case_1.xsfdn ┐ case_2.xsfdn ┤ⓒ case_3.xsfdn ┘ case_4.xsfdn ┐ case_5.xsfdn ┤ⓓ case_6.xsfdn ┘ == Here are my additional questions: To reproduce the example of Sr2IrO4 in Comp. Phys. Commun. 181, 1888 (2010), I tried to construct the WFs by eq. 14. Q) Could you check whether the below information is right..? = .w2winup = BOTH 73 74 # min band Nmin, max band Nmax 3 2 # LJMAX max in exp(ibr) expansion, #Wannier functions 1 # d-xz + id-yz orbital, i.e., Y(2,1) 2 2 1 1. 0. # index of atom, L, M, coefficient (complex) 2 # d-xy orbital, i.e., Y(2,-2) - Y(2,2) 2 2 -2 0. 0.70710677 # index of atom, L, M, coefficient (complex) 2 2 2 0. -0.70710677 # index of atom, L, M, coefficient (complex) =.w2windn = BOTH 73 74 # min band Nmin, max band Nmax 3 2 # LJMAX max in exp(ibr) expansion, #Wannier functions 2 #d-xy orbital, i.e., Y(2,-2) - Y(2,2) 2 2 -2 0. 0.70710677 # index of atom, L, M, coefficient (complex) 2 2 2 0. -0.70710677 # index of atom, L, M, coefficient (complex) 1 #d-xz - id-yz orbital, i.e., Y(2,-1) 2 2 -1 1. 0. # index of atom, L, M, coefficient (complex) If they are right, I will get the four xsf files. case_1.xsfup.gz case_2.xsfup.gz case_1.xsfdn.gz caxe_2.xsfdn.gz Q) Does which file have which part of real/imaginary? Thank you for giving me your time and consideration. With best regards Kyohn ___ Wien mailing list Wien@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] Wien2Wannier with spin-orbit coupling
Dear WIEN2k users, Can I ask you some questions about Wien2Wannier calculation with spin-orbit coupling (SO)? I have checked the examples in /w2w_install_dir/templates/, then I found that the Wannier function plots for spin-polarized case (testcase2) and spin-polarized with SO case (testcase3) are quite different. There are two questions I have: 1. The meaning of SO in Wannier function plots: The SO effects are not essential to SrVO3 in examples. However, the two plots (testcase2 and testcase3) look very different. So I wonder how SO effects make the differences. 2. The meaning of up/down in spin-polarized with SO case: The data of spin-up and down should be mixed during w2w calculations, but the xsf files are written respectively for up and down. So I think that in spin-polarized with SO case (testcase3), for example SrVO3_1.xsfup.gz is for real-part and SrVO3_1.xsfdn.gz is for imaginary part ... Is this true? Thank you for reading this mail. Any response in this regard will be very helpful for me. With best regards Kyohn ___ Wien mailing list Wien@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] 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] [SPAM?] Some questions about wavefunctions
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[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
