Re: [Wien] SCF is not converging for DFT+U calculations
Usually DFT+U calculations converge easier than GGA, since often they lead to an insulator, while plain GGA still gives a metal. Without details one cannot help. I'd try: rm *.broy* runsp On 11/5/18 9:29 AM, Riyajul Islam wrote: Dear Wien2k users, I am working on MnFe2O4 cubic structure on wien version 17.1 with OS centos7. I was running spin polarised calculations and SCF was well converged to 0.0001 Ry but SCF is not converging for DFT+U calculations. I have also tried by increasing to 80 iterations but it did not work. So what can I do to make it converge? Thanking you -- Riyajul Islam Research Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m
One needs more information. Just a few possibilities: I do NOT understand how you did a "nonmagnetic" GGA+U calculation. It works ONLY in spinpolarized mode (but of course you can restrict the spin to zero) Make sure that you do NOT use a shifted k-mesh for FS calculation. And make sure you create the k-mesh ALWAYS with the -so switch Of course, after initso, the symmetry MUST BE REDUCED (no longer Pm3m and 48 symmetry operations). The exact symmetry depends on the direction of magnetization. Regards On 11/5/18 8:53 AM, Anup Shakya wrote: Dear All, I have done non-magnetic GGA+SOC+U calculations with U and J for a material containing rare earth element. Without SOC and U the Fermi surface is 4 fold symmetric but when I performed GGA+SOC+U calculations the Fermi surface is not 4 fold symmetric. Before applying SOC the position of the atoms were as follows: Atom X Mult =1 0.0 0.0 0.0 Atom Y Mult 6 0.207 0.5 0.5 After SOC the a,b,c values and the symmetry i.e, Pm3m is the same as before but now the Y positions has split into two non-equivalent atoms as shown below. Atom Y 2 Mult 4 0.207 0.5 0.5 Atom Y 3 Mult 2 0.5 0.5 0.207. The position and the multiplicity of X atom is unchanged. I think probably because of SOC the equivalent atoms have changed into non-equivalent atoms and led to the anisotropy in the band structure along the G-X and X-G direction and also 4 fold symmetry is not there in the Fermi surface calculations. But if I want to compare the obtained band structure or the Fermi surface with the ARPES results then it doesn't make sense because the Fermi surface should be 4 fold symmetric. I do not know what to do. If you need any more information then please let me know. Please provide some suggestions as to preserve the 4 fold symmetry along with GGA+SOC+U calculations. Any suggestion would be very much valuable for me. Sincerely, Anup Pradhan Sakhya, TIFR, India ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] 答复: something about the soc
The symmetry operations listed in case.outputkgen have no meaning. They are a leftover from an ancient version. Use the ones in case.struct (or case.outputs or case.outputsgroup) On 10/30/18 6:11 AM, 姜若诗 wrote: Thank you for your answer.I still have a question.why the rotation symmetry matrix of case.struct and of case.outputkgen is different?Is the rotation symmetry matrix of the case.outputkgen is in k-space? *发件人: *Gavin Abo <mailto:gs...@crimson.ua.edu> *发送时间: *2018年10月30日10:46 *收件人: *wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at> *主题: *Re: [Wien] something about the soc Type A should mean preserve symmetry, while Type B should be time inversion of the symmetry: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14326.html On 10/29/2018 7:57 PM, 姜若诗wrote: Could anyone tell me what the meaning of the type A and type B in the case.struct after spin-orbital coupling?Thank you very much! ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Fwd: [RE] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)
Please study a bit of Linux ! the ssh command connects to another computer (can also be the same). The syntax isssh user@hostname; or if you want to use the same username, it is enough to use ssh hostname You tried: ssh User and it told you: ssh: Could not resolve hostname user: Name or service not known you should try: ssh localhost Weitergeleitete Nachricht Betreff: [RE][Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Datum: Mon, 29 Oct 2018 01:55:05 +0900 (KST) Von:Woohyeon Baek An: pbl...@theochem.tuwien.ac.at Dear Peter Blaha, I deleted config and tried ssh and it said - [User@localhost .ssh]$ ssh User ssh: Could not resolve hostname user: Name or service not known - And when I tried SCF, it showed permission denied. - Permission denied (publickey,gssapi-keyex,gssapi-with-mic,password). (gnome-ssh-askpass:91595): Gtk-WARNING **: cannot open display: localhost:11.0 Permission denied, please try again. (gnome-ssh-askpass:91594): Gtk-WARNING **: cannot open display: localhost:11.0 Permission denied, please try again. (gnome-ssh-askpass:91593): Gtk-WARNING **: cannot open display: localhost:11.0 - I did ssh-keygen and appending authorized_keys. Here are my list of files in .ssh directory. authorized_keys id_rsa id_rsa.pub known_hosts :log What should I do? Sincerely, Woohyeon Baek --- [ *Original Message* ] -- *Sender :* Peter Blaha < pbl...@theochem.tuwien.ac.at > *To :* A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at > *Date :* 2018-10-29 00:53:38 *Subject :* [Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Remove the config file. Your username seems to be: User You don't want a user localhost localhost is the hostname, not the username. Weitergeleitete Nachricht Betreff: [RE]Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Datum: Mon, 29 Oct 2018 00:48:47 +0900 (KST) Von: Woohyeon Baek An: pbl...@theochem.tuwien.ac.at Dear Peter Blaha, I set 'User localhost' in config file. Sorry, I mistyped authorized_keys as key_authorized in mailing. Anyway I retried 1. ssh-keygen –t rsa 2 .append .ssh/authorized_keys on remote host with id_rsa.pub of local host In 'Installation of Wien2k, parallelization, large scale applications with WIEN2k' your presentation file. But it still requires password. --- [User@localhost .ssh]$ ssh localhost localhost@127.0.0.1's password: Are there any more steps that I need to perform? Sincerely, Woohyeon Baek > --- [ *Original Message* ] > -- > *Sender :* Peter Blaha < pbl...@theochem.tuwien.ac.at > > *To :* wien@zeus.theochem.tuwien.ac.at > *Date :* 2018-10-29 00:29:54 > *Subject :* Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 > (testpara1 and testpara2) > > You have User localhost in your config file ??? > > localhost should be your hostname, but not a user ??? > > I'd mv config to config_save (usually one does not need a config file). > > Try: > ssh localhost > > can you login without a username/password ?? > > If not, either the hostname is not supported, or your authorized_keys > file (why key_authorized ???) is wrong. > > > > > > Am 28.10.2018 um 11:04 schrieb Woohyeon Baek: > > Dear administraters or technicians of WIEN2k, > > > > > > > > Hello. I am an user of WIEN2k v17.1 and now upgraded to 18.2. > > > > > > > > (The specification of my nodes is 2 CPUs with 56 threads in total (Xeon > > intel E5-2696 series) and CentOS 17.) > > > > > > (I had no installation problems for ./siteconfig when I > > compiled all with intel compilers with mpi, fftw, scalapack, mkl and > > libxc library.) > > > > > > > > I have a problem of parallel calculation of lapw1 and lapw2 modules > > through w2web with tunneling of putty. > > > > > > (The input text and results are in below.) > > > > > > When I tried to calculate my system, it showed constant error about > *bad > > users or permissions* on config file. > > > > > > When I check the archives and googles to solve, they said that the > > problem is in a
[Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)
Remove the config file. Your username seems to be: User You don't want a user localhost localhost is the hostname, not the username. Weitergeleitete Nachricht Betreff: [RE]Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Datum: Mon, 29 Oct 2018 00:48:47 +0900 (KST) Von:Woohyeon Baek An: pbl...@theochem.tuwien.ac.at Dear Peter Blaha, I set 'User localhost' in config file. Sorry, I mistyped authorized_keys as key_authorized in mailing. Anyway I retried 1. ssh-keygen –t rsa 2 .append .ssh/authorized_keys on remote host with id_rsa.pub of local host In 'Installation of Wien2k, parallelization, large scale applications with WIEN2k' your presentation file. But it still requires password. --- [User@localhost .ssh]$ ssh localhost localhost@127.0.0.1's <mailto:localhost@127.0.0.1's> password: Are there any more steps that I need to perform? Sincerely, Woohyeon Baek --- [ *Original Message* ] -- *Sender :* Peter Blaha < pbl...@theochem.tuwien.ac.at > *To :* wien@zeus.theochem.tuwien.ac.at *Date :* 2018-10-29 00:29:54 *Subject :* Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) You have User localhost in your config file ??? localhost should be your hostname, but not a user ??? I'd mv config to config_save (usually one does not need a config file). Try: ssh localhost can you login without a username/password ?? If not, either the hostname is not supported, or your authorized_keys file (why key_authorized ???) is wrong. Am 28.10.2018 um 11:04 schrieb Woohyeon Baek: > Dear administraters or technicians of WIEN2k, > > > > Hello. I am an user of WIEN2k v17.1 and now upgraded to 18.2. > > > > (The specification of my nodes is 2 CPUs with 56 threads in total (Xeon > intel E5-2696 series) and CentOS 17.) > > > (I had no installation problems for ./siteconfig when I > compiled all with intel compilers with mpi, fftw, scalapack, mkl and > libxc library.) > > > > I have a problem of parallel calculation of lapw1 and lapw2 modules > through w2web with tunneling of putty. > > > (The input text and results are in below.) > > > When I tried to calculate my system, it showed constant error about *bad > users or permissions* on config file. > > > When I check the archives and googles to solve, they said that the > problem is in authorizations. So > > > 1. I already did ssh-keygen command and appending key_authorized but it > did not make any difference. > > > 2. I tried changing authorities of config file by chmod and chown > commands but it did not worked. (I could not find different solutions > except this.) > > > 3. I checked the *.error files of testpara1 and 2 results and it just > shows nothing but Error without any comments. > > > > When I tried without parallization for small size system (only 1 job), > the calculation worked without problems. > > > > I also checked testpara of each lapw modules and lapw1 and 2 showed errors. > > > It seems lapw1 runs without parallelization and lapw2 does not work. > > > > I would really appreciated if there has a way how to solve problems. > > > I am really thank you for your help in advance. > > > > (I used just 4 threads for test due to long sentences. Of course I tried > using full threads but it did not worked.) > > > > *.machines file* > > - > > granularity:1 > 1:localhost:4 (I tried my username but it did not worked. I also > tried 1:localhost, 1:localhost localhost:1 and 1:localhost 1:localhost) > lapw0:localhost:2 localhost:2 > dstart:localhost:2 localhost:2 > nlvdw:localhost:2 localhost:2 > > -- > > > *~/.ssh/config* > > - > > Host * > > HostName 0.0.0.0 (I also tried my fixed IP but it did not worked) > > User localhost > > ForwardX11Trusted yes > > GatewayPorts yes > > GSSAPIAuthentication yes > > - > > > *SCF results* > > - > > changing 1.in2c changing 1.in2_ls changing 1.in2_st changing 1.in2_sy > LAPW0 END [1] Done mpirun -np 4 -machinefile .machine0 > /home/User/software/WIEN2K/lapw0_mpi lapw0.def >> .time00 DFTD3 END *Bad > ow
Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)
incerely, Woohyeon Baek ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Fermi surface for a GGA+U+SO calculation using Xcrysden
No, if you concatenate the outputso files (and not the output1up or dn files), you should have all bands and be able to plot all fermi surfaces. Am 23.10.2018 um 10:18 schrieb Wing Chi YU: Dear all, I have some doubts about plotting the Fermi surface of a GGA+U+SO calculation in Xcrysden. After a self-consistence run with runsp_lapw -p -orb -so, I followed the steps in [1] to calculate the inputs for rendering the Fermi surface, x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p x lapw2 -so -fermi -up -p x lapw2 -so -fermi -dn -p Then I concatenated the case.outputso_* files to a single case.output1up file. In Xcrysden by clicking render the Fermi surface for the spin-up sector, it generates the Fermi surface for half of the number of the bands that cross the Fermi energy. If I want to get the Fermi surface for another half of the bands, is it correct to just simply concatenate the case.outputso* files to case.output1dn and render the Fermi surface for the spin-dn sector in Xcrysden? or some special cares have to be taken? Regards, Wing Chi [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17837.html ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.
You don't need libxc for running regular wien2k calculations. It is used only when you think you need a particular xc-functional, which is not directly supported by native wien2k. edit the Makefile in SRC_lapw0 manually and set LIBXCROOT = empty. On 10/23/18 8:25 AM, t...@theochem.tuwien.ac.at wrote: Your compilation options make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none -DLIBXC -I/usr/include ' indicate that libxc should be installed in /usr/ Is it really the case? If not, you have to indicate in Makefile the path (variable LIBXCROOT) where libxc is located. FT On Tuesday 2018-10-23 06:57, Ashwani Kumar wrote: Date: Tue, 23 Oct 2018 06:57:45 From: Ashwani Kumar Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable. Mr. Pavel, i have just noted down your point (and will imply once i start using WIEN2K and gets more comfortable with the code). SPEED MATTERS A LOT. Thanks Mr. Gavin. Earlier issue solved. Now lapw0 and lapw2 not executable which i doubt is due to LIBXC (or may not). Your previous reply indicated not to use LIBXC. I re-installed everything fresh but LIBXC setting remains there. please find the compile errors: Compiling All Program: ** Compile time errors (if any) were: SRC_lapw0/compile.msg:Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1 SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2 Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. ** Compiling lapw0 alone : ** RC_lapw0 ... if [ -f .parallel ]; then \ rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o energy.o getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o *.mod; \ fi touch .sequential make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 -ffree-line-length-none -DLIBXC -I/usr/include ' make[1]: Entering directory '/home/hardy/WIEN2K/SRC_lapw0' make[1]: Circular pwxad4.o <- pwxad4.o dependency dropped. gfortran -ffree-form -O2 -ffree-line-length-none -DLIBXC -I/usr/include -c inputpars.F inputpars.F:6:10: use xc_f03_lib_m 1 Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory compilation terminated. make[1]: *** [Makefile:170: inputpars.o] Error 1 make[1]: Leaving directory '/home/hardy/WIEN2K/SRC_lapw0' make: *** [Makefile:119: seq] Error 2 make: *** No rule to make target 'complex'. Stop. Copying programs WARNING: no executable found in SRC_lapw0. Check compile.msg in this directory done. Compile time errors (if any) were: SRC_lapw0/compile.msg:Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1 SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2 ** init_lapw is executing succesfully while run_lapw shows error *** /home/hardy/WIEN2K/lapw0: Command not found. grep: lapw2*.error: No such file or directory stop error thanking you, A. Kumar ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Possible technical error in telnes
I'm not running elnes very often, and I also do not really understand your problem/ or what is not honored. As far as I understand: In the input you enter an energy range from zero (=EF) to something. This means all spectra (of different O-atoms) start at zero and possible shifts should be evident. You also enter an edge onset, which could be taken as the corresponding core eigenvalue-EF (although this is a very bad estimate of the core binding energy - and excitonic effects will change this also. The shift (relative positions) of 2 O-atoms in the same compound could come from: 1)different position of O-p states in the conduction band 2)different core BE 2)different excitonic effect. 1) is trivial and should come out of the simulations 2+3 are much more difficult to estimate. The groundstate core-energies will most likely not give proper corelevel shifts and no excitons. You can do several core hole calculations, which for an insulator are usually mandatory anyway. The core energies of such calculations are too low (that would require more half a core-hole), but excitonic effects might be covered partially. On 10/19/18 3:10 PM, Laurence Marks wrote: From what I can see, it appears that telnes3 is ignoring the absolute energy range that the user inputs. In a case I just ran to look at an O K edge it did not matter whether I used 500-530 as the energy range or 520-550, in both cases the EELS zero was the same and the spectra looked identical. [1] Of course the absolute edge position is dodgy. However, I am interested in relative shifts for different atoms in a single structure. I will argue that at a minimum the core energy should be reported in the spectrum output file. (I will probably hack my version to do this.) [1] My energy range got cut to 10 eV as I did not go high enough in lapw1, but this should not matter. -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu <http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] [SPAM?] How to obtain ELNES simulation results consistent with experiments ?
I do not understand your statement: > As it is supercell, I calculated every peak of unequivalent O K edge and > summed them. I'm not sure all the steps I have done are right. The Of course, only atom 7 has the core hole, the other atoms of the supercell can contribute to screening. But only the spectrum of atom 7 is meaningful, not that of the other O atoms. So don't sum up anything, just calculate the spectrum for atom 7. On 10/15/18 1:53 PM, yfding wrote: This problem haunts me for nearly a year, and my questions are still unsolved after consulting a lot of literature and mailing list. I tried to get Oxygen K edge of the 3*3*3 SrCrO3 supercell. In my calculations, I first converted the SrCrO3 (space group P4/mmm) into a SrCrO3 3*3*3 supercell (space group P1) in CrystalMaker, then transformed the SrCrO3supercell.cif file into SrCrO3supercell.struct file under the Wien2k case directory, labelled one oxygen atom to make this atom unique, did initialization, and accepted all the queries from nn complaints. The initialization parameters were as follows: Rmt: Sr:2.40 Cr:1.78 O:1.61 potential: GGA of PBE-96 separation energy: -6.0 Ry RKmax: 7.0 Max L in WF: 10 number of k points in the whole BZ: 5*5*5 number of k points in the irreducible wedge of the BZ: 18 Then I edited SrCrO3.inc and removed one core electron from the 7th atom, i.e. 1st Oxygen atom 1s state. Next I changed 0.0 to -1.0 in SrCrO3.inm. Then run SCF in parallel (energy convergence 0.0001 Ry). Then, -edited case.innes : SrCrO3 O K edge 7 (atom) 1, 0 (n, l core) 532 (E-Loss of 1st edge in eV) 200 (energy of the incident electrons in keV) -5.0 20.0 0.1 (minimum energy, energy step, maximum energy) 0.37 0.75 (collection semiangle, convergence semiangle, both in mrad) 50 1 (NR, NT, defining the integration mesh in the detector plane) 0.7 (spectrometer broadening in eV) OUTPUT 0 (full output) DETECTOR POSITION 0.0 0.0 (thetax, thetay) MODUS energy (dscs wrt what?) ORIENTATION SENSITIVE 0.0 0.0 0.0 SELECTION RULE n (selection rule) LSELECTION RULE d INITIALIZATION y y (dos and xdos handling) y y (handling of rotation matrices) QGRID U END - x lapw1 - x lapw2 -qtl - x qtl -telnes - x telnes3 - x broadening As it is supercell, I calculated every peak of unequivalent O K edge and summed them. I'm not sure all the steps I have done are right. The result is different from the TEM EELS experiment (The O K edge EELS spectra were studied on an JEOL ARM200F Cs-corrected TEM with a FEG and a Gatan parallel electron-energy-loss spectroscope). The relative strength and position of the peaks are completely inconsistent. It's not just this example, but I've had the same problem with all the other materials. I thought about all the possible reasons, and looked up lots of literature and mailing lists, but I couldn't get the calculation results closer to the experiment. I want to know how to obtain ELNES simulation results consistent with experiments ? Any comment(s) would be highly appreciated. Thanks in advance! ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] character plot, crystallography related and min_lapw
Thank you very much for your suggestion. Yes, I have tried different size of heavier plotting but in vain. What I observed was, the program does not read/recognise my jtype input for my case, because on w2web only atom number and size are printed. However, I can plot the band structure without editing the band character options. 2 possibilities: a) your case.insp file is wrong b) you did not run thex lapw2 -qtl step properly. I am sorry for going back, in my previous mail I used *-i 150*, but the scf circles terminate at 40 iterations. Why should it stops at 40 while it's suppose to reach 150, because of -i 150? For min_lapw the -i 150 switch means 150 geometry steps. In each geometry step a "run_lapw -i 40" is issued by default (unless you use -j ) and apparently in your case the 40 scf cycles do not give converged forces. As was mentioned before: usually run_lapw -min (using MSR1a) is much more efficient then then the old min_lapw, but of course, if you have enough time to wait, you can still use the old way. Many thanks for your time. With kind regards. */Lawal /* On Thursday, October 11, 2018, 9:29:38 AM GMT+8, Gavin Abo wrote: 1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem? The band character plot using the default "line switch" of 0.2 works well for TiC but it does not always work well for other structures [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html ]. Have you tried increasing the "line switch" value? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto: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 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] possible bug in orb
Thanks for the report. However, I would call this not a bug, but a "feature" (or maybe the bug is that it does not complain when s or p electrons are selected). It does not make sense to apply LDA+U to s or p electrons. They are always delocalized (non-correlated) electrons. Am 10.10.2018 um 19:50 schrieb Kateryna Foyevtsova: Dear wien2k developers, I think there is a bug in orb which shows up when a Hubbard U is being applied to L=1 (p) electrons. In Vcalc.f, no value is assigned for F(2) for the L=1 case. This will give that, for example, in a case of case.inorb like the one below: 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 3 1 1 4 1 1 1 nsic 0..AFM, 1..SIC, 2..HFM 0.882 0.074 0.000 0.000 0.000 0.000 the atoms 3 and 4 will contribute non-zero EORB as well as will have some non-zero orbital potential matrices, because for these atoms the code is going to use F(2) taken over from atom 2. Thank you, Kateryna -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] post doc position at Arizona State Univ.
Postdoctoral position in Theoretical Condensed Matter Physics. The Department of Physics at Arizona State University invites applications for a post-doctoral position in Condensed Matter Theory in the group of Prof. Antia Botana. Starting date is as early as November 15, 2018. The position is for one year with a possibility of renewal up to one or two more years. Preference will be given to candidates with expertise and strong interests in density functional theory, strongly correlated electron systems, magnetic properties and 2D materials. Full consideration will be given to applications received before October 30, 2018. Applications will be considered thereafter until the position is filled. Applications should include a CV (with list of publications) and a statement of research interests. Additionally, candidates must arrange two letters of recommendation to be submitted. To apply, email your documents to antia.bot...@asu.edu. Further information about the position can be obtained from Antia Botana, antia.bot...@asu.edu ___ 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] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms?
-0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 -0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 0.0 0.0 :TRA001: TRACE of UPUP MATRIX= 6.66100 0.0 :POM001UP ORBITAL MOMENT in global orthog. system= 0.0 0.0 -0.0 :ORB001: ORBITAL MOMENT: 0.0 0.0 -0.0 PROJECTION ON M -0.0 :SPI001: SPIN MOMENT: -0.0 0.0 -6.66100 PROJECTION ON M -6.66100 Density matrix UPUP block, real part. L= 2 0.14814 0.0 0.0 0.0 0.01858 0.0 0.12956 -0.0 0.0 -0.0 -0.0 -0.0 0.16672 0.0 -0.0 0.0 0.0 0.0 0.12956 -0.0 0.01858 -0.0 0.0 -0.0 0.14814 Density matrix, imag part 0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 :TRA002: TRACE of UPUP MATRIX= 0.72212 0.0 :POM002UP ORBITAL MOMENT in global orthog. system= 0.0 0.0 0.0 :ORB002: ORBITAL MOMENT: 0.0 0.0 0.0 PROJECTION ON M 0.0 :SPI002: SPIN MOMENT: -0.0 0.0 -0.72212 PROJECTION ON M -0.72212 case.scfdmdn: Density matrix UPUP block, real part. L= 3 0.00275 0.0 -0.0 0.0 -0.00175 -0.0 -0.0 0.0 0.00336 0.0 0.0 -0.0 0.00165 0.0 0.0 0.0 0.00365 0.0 -0.0 0.0 -0.00175 0.0 0.0 0.0 0.00140 -0.0 0.0 -0.0 -0.00175 -0.0 -0.0 -0.0 0.00365 -0.0 0.0 -0.0 0.00165 0.0 0.0 -0.0 0.00336 -0.0 -0.0 0.0 -0.00175 -0.0 -0.0 -0.0 0.00275 Density matrix, imag part 0.0 -0.0 0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 0.0 -0.0 0.0 0.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 :TRA001: TRACE of UPUP MATRIX= 0.02092 0.0 :POM001UP ORBITAL MOMENT in global orthog. system= -0.0 -0.0 -0.0 :ORB001: ORBITAL MOMENT: -0.0 -0.0 -0.0 PROJECTION ON M -0.0 :SPI001: SPIN MOMENT: -0.0 0.0 -0.02092 PROJECTION ON M -0.02092 Density matrix UPUP block, real part. L= 2 0.11976 0.0 -0.0 -0.0 0.04373 0.0 0.07603 -0.0 -0.0 0.0 0.0 -0.0 0.16350 0.0 0.0 -0.0 -0.0 0.0 0.07603 -0.0 0.04373 0.0 -0.0 -0.0 0.11976 Density matrix, imag part -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 -0.0 0.0 0.0 0.0 :TRA002: TRACE of UPUP MATRIX= 0.55509 0.0 :POM002UP ORBITAL MOMENT in global orthog. system= 0.0 0.0 0.0 :ORB002: ORBITAL MOMENT: 0.0 0.0 0.0 PROJECTION ON M 0.0 :SPI002: SPIN MOMENT: -0.0 0.0 -0.55509 PROJECTION ON M -0.55509 Regards, Dinesh yadav Central Department of Physics, Tribhuvan University, Kathmandu. -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu <http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ 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 -- P.Blaha ------
Re: [Wien] HOMO-LUMO
You are probably correct, if I understand you correctly. From the scf-file you can see EF and also the "Band-ranges". These numbers are in Ry and HOMO/LUMO as well as the gap (HOMO-LUMO) can be obtained from them and is even printed explicitly under the label :GAP. Note: This gap is only "correct", if the VBM/CBM are in your scf-k-mesh, otherwise it is too large (shifted meshes may miss Gamma !) For the band structure, this is the same when you choose Ry units in case.insp. However, when you set eV units, the fermi energy is set to zero and all energies in the plot are with respect to this energy zero. Note also here: The "gap" is only correct, when you catch the HOMO/LUMO in the k-mesh of your bandstructure plot !! And last but not least: Please remember, the absolute values of HOMO-LUMO eigenvalues have NO meaning in a bandstructure code (since they depend on an arbitrary E-zero). Only differences matter. On 10/2/18 5:33 PM, chin Sabsu wrote: Dear Experts, This query is about how to get HOMO-LUMO from Wien2k. Please correct me if I am heading to the wrong calculation. We see that the case.bands.agr file gives Fermi energy at VBM ( at top of VBM which we can call HOMO) and next level (CBM) is LUMO. But from this band structure or scf file I do not see how to get HOMO-LUMO. When we grep :FER, it gives some value, ie 0.1255649057 Ry From band structure I get CBM= 1.5448 eV or 0.113540665 Ry. If we set FER at 0.1255649057 Ry (considering it as VBM or HOMO) then CBM should be 0.1255649057 Ry+0.113540665 Ry =0.2391055707 Ry which we can call LUMO. Could you please correct me if I am wrong in this calculation? Kind regards Chin S. ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] updating Wien2k
The update option asks for one specific SRC_xx.tar file. This means a cumbersome update of all directories, one by one. I do not know from which version you want to upgrade, but I would highly recommend to make a full installation the new version. Regards On 10/1/18 1:18 PM, Luc Fruchter wrote: Hello, If I: - extract all modified SRC_XX.tar.gz files in WIENROOT directory, - run siteconfig_lapw (from any location) and select Update option, should this automatically update and compile all new SRC_XX folders, and nothing more is needed ? Thanks ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Regarding structure convergence
This core leakage is probably a bit large, even with core superposition (.lcore) a) Are you sure that the calculations with E-cut -10 are more expensive ??? The increase should be marginal. b) Try what happens when O and P spheres are of the same size (reduce O and increase P) or even swap the O and P radii. If you are using RKmax=7 and increase GMAX (case.in2) to 16, this should be fine. Make 2 or 3 different calculations and compare the results. On 9/28/18 9:40 PM, sandeep Kumar wrote: Dear Professor Peter Blaha and WIEN2k Users, I am working on the electronic structure of NaCaPO4 but I am confused about RMT and RKMAX for this structure. Actually, the RMT value of P is small (1.32 a.u.). When I take cut-off energy -6.0 to 9.0 Ry, I got these warning: :WARNING: 0.051 P CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 2P* -9.194 -9.194 :WARNING: ORBITAL: 2P -9.126 -9.126 :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1314 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1288 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1252 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1235 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1221 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1026 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1028 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1055 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1084 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1151 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1202 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1068 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1159 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1026 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1099 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1171 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1009 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1079 mRy/bohr :WARN FCORE for atom 8 not converged at RMT. Estimated inaccuracy: 0.1191 mRy/bohr :WARN FCORE for atom 9 not converged at RMT. Estimated inaccuracy: 0.1051 mRy/bohr But when I took -9.5 Ry, I did not get these warning but this made calculations more expensive. I have some questions below: Can I ignore 0.051 P CORE electrons leak out of MT-sphere? Is this occurred because of small RMT of P? Could you please suggest about RMT of P and cut-off energy for this systems? For your convenience , below are the case.struct file (after setrmt_lapwscript) blebleble P LATTICE,NONEQUIV.ATOMS 21 33 Pn21a MODE OF CALC=RELA unit=bohr 38.544744 10.227198 17.311781 90.00 90.00 90.00 ATOM -1: X=0.5011 Y=0.2600 Z=0.7989 MULT= 4 ISPLIT= 8 -1: X=0.4989 Y=0.7600 Z=0.2011 -1: X=0.9989 Y=0.7600 Z=0.2989 -1: X=0.0011 Y=0.2600 Z=0.7011 Ca2+ NPT= 781 R0=.5 RMT= 2.14 Z: 20.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.6674 Y=0.2278 Z=0.7057 MULT= 4 ISPLIT= 8 -2: X=0.3326 Y=0.7278 Z=0.2943 -2: X=0.8326 Y=0.7278 Z=0.2057 -2: X=0.1674 Y=0.2278 Z=0.7943 Ca2+ NPT= 781 R0=.5 RMT= 2.14 Z: 20.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.8356 Y=0.2051 Z=0.7977 MULT= 4 ISPLIT= 8 -3: X=0.1644 Y=0.7051 Z=0.2023 -3: X=0.6644 Y=0.7051 Z=0.2977 -3: X=0.3356 Y=0.2051 Z=0.7023 Ca2+ NPT= 781 R0=.5 RMT= 2.14 Z: 20.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5559 Y=0.2624 Z=0.4281 MULT= 4 ISPLIT= 8 -4: X=0.4441 Y=0.7624 Z=0.5719 -4: X=0.9441 Y=0.7624 Z=0.9281 -4: X=0.0559 Y=0.2624 Z=0.0719
Re: [Wien] Req. info. about case.inso for BiFeO3
Bi does not have semicore p states. So usage of p1/2 LOs is not necessary. On 9/25/18 2:04 PM, Dr. K. Balamurugan wrote: Dear Wien2k developers/users, I am performing LSDA+U+SO calculation for a system related to BiFeO3. I could go up to LSDA+U and get my SCF converged both for cc and ec. Now, to add Spin-Orbit coupling, I get doubts about setting up the case.inso file: for which elements I shall add p1/2 LO? What value I shall choose to give for Eparam (or El)? etc... I am not able gain enough knowledge from the Wien2k user guide. Is there any other knowledge resources on that matter? If anyone had already performed such SO calculation for BiFeO3, please share the case.inso file and suggest me any material to refer for selecting energy values etc. Thanks. With regards K. Balamurugan, NIT Trichy, India. ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Three questions
When you enter a 50 50 1 mesh, it produces a 50 50 1 mesh. However, it will use symmetry to reduce this mesh (unless you use -fbz switch). Most importantly: you are doing SO calculations. So your x kgen must be replaced by x kgen -so(otherwise you add inversion). Am 22.09.2018 um 10:15 schrieb pluto: Dear Prof. Blaha, Prof. Marks, dear All, Thank you for your helpful comments. After several tests I have decided to try a denser mesh, something like 50x50x1. I have problems setting up this mesh. When using generic magnetization direction all symmetries are removed, only identity stays, this is what I am using now. Manual case.klist mesh does not work with TETRA, one needs case.kgen (lapw1 works, but lapw2 crashes). Is there a way to generate case.kgen from the manually prepared case.klist? I can probably use TEMP with manual case.klist, but it would be good to have it working with TETRA. Next thing I tried was: x kgen I entered '0', then entered '50 50 1', then '1' (shift mesh allowed). That produces 1250 k-points, obviously not 50x50 but rather 50x25. One can probably get uniform mesh using 'x kgen' and asking for high number of k-points, e.g. 1. But then a 3D mesh is created, things like 43x43x5, with in-plane k-points doubled, beginning pf the file looks like this: 1 5 5 43 430 2.0 -7.0 1.5 1 k, div: ( 43 43 5) 2 5 5 129 430 2.0 3 5 5 215 430 2.0 4 5 5 301 430 2.0 5 5 5 387 430 2.0 6 5 15 43 430 2.0 7 5 15 129 430 2.0 8 5 15 215 430 2.0 This is probably not optimal in cases where there is negligible k_z dispersion. Best, Lukasz PS. Coming back to the symmetry operations issue. This symmetry operation -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 B 3 is automatically generated when any generic in-plane M is used (e.g. 4 5 0), I am working with the Fe/MgO(001) system. This symmetry is removed from case.struct when generic M direction (such as e.g. 4 5 1) is used. I also don't know what the letter 'B' means, this line is described as "so. oper. type orig. index" in the case.struct. Certainly band structures produced with this symmetry present in the case.struct do not exhibit such symmetry. Forwarded Message Subject: Re: [Wien] Three questions Date: Wed, 19 Sep 2018 19:31:29 +0200 From: Peter Blaha Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Could you describe the second symmetry in struct file: -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 B 3 Is that generic for SOC? This is an operation which trnsform x into -x, into -y and leaves z unchanged. So obviously this is a 2-fold rotation (180 degrees) along the z direction. I don't know what you mean by "generic for SOC" ??? For an arbitrary M direction, most likely nothing will survive except identity. Forget "PRATT" (except sometimes for one cycle). For metals, bad convergence usually also means a need for a better k-mesh. Sometimes some properties are very sensitive, so you need to check the convergence of this property. Sometimes a property can depend on E-temp, in particular when very flat bands (high DOS) close to EF are present and it is a spin-polarized case. If you want the T=0 solution, you have to use TETRA and a VERY GOOD k-mesh. Your results MUST be checked for k-convergence. When you have transition metals (or even 4f elements) as atoms with the smallest RMT, RKMAX=7.5 is definitely too small for accurate solutions with fine details. Use at least 9. Of course, whne your smallest atom (RMT) is a light sp-element, RKMAX=7.5 might be fine. For a series of angles (say every 5 degrees) the results for same angles are "off", one can see it clearly from plotting 2D sheets of bands, since they e.g. exhibit Weyl points that "move around" when M direction is changed. What is strange is, that increasing the convergence criteria from -ec 0.0001 -cc 0.001 to -ec 0.0001 -cc 0.0001 may lead to quite dramatic changes, while keeping everything else intact. I tried -fermit 0.004, that again leads to very different dispersions for some bands. Now I am trying -fermit 0.00074 (10 meV). I am using RKmax 7.5, that should be fine, but maybe I should increase to 9? Perhaps there is some issue with the default mixer? Sometimes it takes many iterations to converge for some M angles, while only few for other M angles. I am now testing with the PRATT setting, maybe it will be more consistent. Maybe you could advice what else can be tried. Best, Lukasz On 9/10/2018 11:49 AM, Peter Blaha wro
Re: [Wien] Three questions
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.
0 1 0 0.
0 0 1 0.
1 A 1 so. oper. type orig. index
-1 0 0 0.
0-1 0 0.
0 0 1 0.
2 B 3
Is that generic for SOC?
For a series of angles (say every 5 degrees) the results for
same angles
are "off", one can see it clearly from plotting 2D sheets of bands,
since they e.g. exhibit Weyl points that "move around" when M
direction
is changed.
What is strange is, that increasing the convergence criteria
from -ec
0.0001 -cc 0.001 to -ec 0.0001 -cc 0.0001 may lead to quite
dramatic
changes, while keeping everything else intact.
I tried -fermit 0.004, that again leads to very different
dispersions
for some bands. Now I am trying -fermit 0.00074 (10 meV). I am
using
RKmax 7.5, that should be fine, but maybe I should increase to 9?
Perhaps there is some issue with the default mixer? Sometimes it
takes
many iterations to converge for some M angles, while only few
for other
M angles. I am now testing with the PRATT setting, maybe it will
be more
consistent.
Maybe you could advice what else can be tried.
Best,
Lukasz
On 9/10/2018 11:49 AM, Peter Blaha wrote:
>
>> 1. CHARGE CONVERGENCE: I know this has been discussed
before, but it
>> seems it didn't change in Wien2k_18. Here is a typical
example of the
>> charge convergence history of the last few iterations of FM+SOC
>> (ferromagnetic + spin orbit coupling) calculation:
>>
>> :ENERGY convergence: 0 0.0001 .000132045000
>> :CHARGE convergence: 0 0.001 .0027578
>> :ENERGY convergence: 1 0.0001 .49765000
>> :CHARGE convergence: 0 0.001 .0050904
>> :ENERGY convergence: 1 0.0001 .55765000
>> :CHARGE convergence: 0 0.001 .0004672
>> :ENERGY convergence: 1 0.0001 .22005000
>> :CHARGE convergence: 1 0.001 -.0001786
>>
>> Something strange happens with charge convergence, is this OK?
>
> This is ok.
>
>
>> 2. LIMITS in inso and in1c files: in order to avoid large
vector
>> files I am changing the energy limits in inso and in1c files
for band
>> structure calculations. SCF is done with default inso and
in1c files,
>> then I do save_lapw, then I edit case.inso and case.in1c
files, and
>> then I do FM+SOC band structure calculation:
>>
>> #! /bin/bash
>> x lapw1 -band -up -p
>> x lapw1 -band -dn -p
>> x lapwso -up -p
>>
>> I am using emin/emax -0.5 0.5 in both files (inso and in1c)
without
>> changing anything else, then I have bands from limited
energy range.
>> I just want to make sure that this procedure is fine.
>
> No, this is NOT ok. You must not change Emax in case.in1c !
> If you do, your basis set for the spin-orbit step is limited and
> eigenvalues will change as compared to the scf calculation.
> You can reduce emax in case.inso if you are not interested in
the
> bands at higher energies.
>
>
>> 3. FM+SOC convergence: I am doing FM+SOC calculations for
different
>> in-plane magnetization M directions in a 2D Fe(001)
ferromagnetic
>> layer. Actually an older Wien2k_14 version was not working
well for
>> this, results for generic M directions were really strange.
Wien2k_18
>> seems much better, however, when starting things from the
scratch
>> (each M angle completely separate calculation) it seems that
for some
>> M angles the result is off, as if it didn't actually properly
>> converge. I am using a fairly dense mesh for SCF (2000k, 25
25 3),
>> and -ec 0.0001 -cc 0.001. Should I maybe try -fermit
setting in
>> init_lapw, and what would be a reasonable value? Do I always
need to
>> use instgen_lapw before init_lapw when starting a new case?
Should I
>> perhaps do each next M angle on top of a previously
converged M angle
>> (and save_lapw for each M a
Re: [Wien] configuring parallel options using ssh
As stated in the manual, you need a "common" filesystem on all nodes which you want to use in k-parallel mode. Typically, this involves NFS (or some other "cluster-filesystem", ...). The key is, that the mount-point must be the same on all nodes, i.e. the full path to your directory/files must be the same. Typically one should reconfigure his Linux boxes, because by default all user-data are in /home and of course all nodes have then their own /home directory and one cannot use: mount node1:/home /home, because this would overwrite the /home on the second node. You could create a directory "/node1" on node1 (and /node2 on the next node, ...) and mount /node1 on all other machines under the name /node1. The directory /node1/name should then be also your home-directory on all these nodes. Every computer-center / cluster is setup in this way. If you are your own system manager, you have to do it yourself. On 09/17/2018 12:54 PM, Luc Fruchter wrote: There is indeed too few information from me. I try to configure the k-paralellization over several PCs connected by a regular (slow) network. I use w2web, so that commands are transparent to me. Wien2k is installed on all machines, and paths are the same on all machines. SSH works without password on all machines. Is NFS mandatory with this configuration ? If so, to which directory should the mounted directory point to ? What should be its name, and where should it stand on the calling machine ? Thanks PS : I hope this message threads correctly: I was told by the archive manager to replace the addressee from the "reply to' button by Wien's address (?). ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Error during NMR calculations
There is almost no information. From the dayfile I can see that the 3rd lapw1 is much shorter than the others: exciton10(1) 4.504u 15.270s 2:27.88 13.37% 0+0k 0+0io 0pf+0w so I expect that this one crashes for what ever reasons (most likely, something like not enough memory, diskspace, communication error, ...) cd nmr_q0 lse and check the error (or output1_* files). If it was a temporary system failure, all you need is to restart the job. On 09/11/2018 05:10 PM, sandeep Kumar wrote: Dear Prof. Peter Blaha and WIEN2k Users, I got an error when I was trying to calculate the NMR chemical shift of all atoms in NaCaPO4. The scf finished nicely (in parallel mode), but when I did "x_nmr_lapw -p " (after "x_nmr_lapw -mode in1 -focus O"), I got errors. Howver, nmr_q0 was created and I got an errors in LAPW1. The error was below: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Tue Sep 11 16:52:39 IDT 2018 ** check ERROR FILES! Error in LAPW1 and the output details are: klist ready nmr: klists done cd ./nmr_q0 ... x lapw1 -nmr -c -p -scratch ./ starting parallel lapw1 at Tue Sep 11 08:28:54 IDT 2018 -> starting parallel LAPW1 jobs at Tue Sep 11 08:28:54 IDT 2018 running LAPW1 in parallel mode (using .machines) 6 number_of_parallel_jobs [1] 659 [2] 711 [3] 787 [4] 863 [5] 976 [6] 1051 exciton10(1) 13730.809u 51.902s 4:03:10.73 94.46% 0+0k 0+0io 0pf+0w exciton10(1) 13665.578u 70.931s 8:16:25.69 46.12% 0+0k 0+0io 0pf+0w exciton10(1) 4.504u 15.270s 2:27.88 13.37% 0+0k 0+0io 0pf+0w exciton10(1) 13839.711u 66.818s 8:22:41.08 46.11% 0+0k 0+0io 0pf+0w exciton10(1) 13835.693u 70.164s 8:23:41.55 46.01% 0+0k 0+0io 0pf+0w exciton10(1) 13437.276u 54.243s 6:43:58.23 55.66% 0+0k 0+0io 0pf+0w Summary of lapw1para: exciton10 k=6 user=68513.6 wallclock=2294.88 ** LAPW1 crashed! 1.164u 2.922s 8:24:14.40 0.0% 0+0k 27024+1952io 235pf+0w error: command /home/qnt/sandeep/CODES/WIEN2k_18.1_libxc/lapw1cpara -c lapw1.def failed stop error Please suggest me what should I do in this case. I would be thankful to you. Thanks Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materials, Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Three questions
1. CHARGE CONVERGENCE: I know this has been discussed before, but it seems it didn't change in Wien2k_18. Here is a typical example of the charge convergence history of the last few iterations of FM+SOC (ferromagnetic + spin orbit coupling) calculation: :ENERGY convergence: 0 0.0001 .000132045000 :CHARGE convergence: 0 0.001 .0027578 :ENERGY convergence: 1 0.0001 .49765000 :CHARGE convergence: 0 0.001 .0050904 :ENERGY convergence: 1 0.0001 .55765000 :CHARGE convergence: 0 0.001 .0004672 :ENERGY convergence: 1 0.0001 .22005000 :CHARGE convergence: 1 0.001 -.0001786 Something strange happens with charge convergence, is this OK? This is ok. 2. LIMITS in inso and in1c files: in order to avoid large vector files I am changing the energy limits in inso and in1c files for band structure calculations. SCF is done with default inso and in1c files, then I do save_lapw, then I edit case.inso and case.in1c files, and then I do FM+SOC band structure calculation: #! /bin/bash x lapw1 -band -up -p x lapw1 -band -dn -p x lapwso -up -p I am using emin/emax -0.5 0.5 in both files (inso and in1c) without changing anything else, then I have bands from limited energy range. I just want to make sure that this procedure is fine. No, this is NOT ok. You must not change Emax in case.in1c ! If you do, your basis set for the spin-orbit step is limited and eigenvalues will change as compared to the scf calculation. You can reduce emax in case.inso if you are not interested in the bands at higher energies. 3. FM+SOC convergence: I am doing FM+SOC calculations for different in-plane magnetization M directions in a 2D Fe(001) ferromagnetic layer. Actually an older Wien2k_14 version was not working well for this, results for generic M directions were really strange. Wien2k_18 seems much better, however, when starting things from the scratch (each M angle completely separate calculation) it seems that for some M angles the result is off, as if it didn't actually properly converge. I am using a fairly dense mesh for SCF (2000k, 25 25 3), and -ec 0.0001 -cc 0.001. Should I maybe try -fermit setting in init_lapw, and what would be a reasonable value? Do I always need to use instgen_lapw before init_lapw when starting a new case? Should I perhaps do each next M angle on top of a previously converged M angle (and save_lapw for each M angle)? Doing separate calculations for different directions may / may not yield correct results. The proper (save) way is to use ONE case.struct file for all cases. i) select all directions of magnetization first. ii) Produce (using init_so) struct files, which are the same for all cases (do not change after init_so) and use this struct file for ALL (also non-so) calculations. This works as: a) generate normal struct file. b) init -b -sp c) init_sowith first direction, accept the generated structure d) init_sowith second direction, accept ... repeat this for all desired directions (or until you have a P1 structure (only identity). e) with this setup (no new init_lapw ) execute: runsp -ec ... and save as "non-so" runsp -so ... and save as "so-dir_2" restore non-so; edit case.inso and put the first direction in; runsp -so ... and save as "so-dir_1" In this way, you can also compare the force-theorem (:SUM of first iteration (2 numbers !) with the scf solution. Best, Lukasz ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Regarding qtl-B error during calculations
Of course, you do it for all your P atoms. On 09/07/2018 02:12 PM, sandeep Kumar wrote: Dear Prof. Peter Blaha, Thank you very much for quick response. I have a doubt. Actually, I have 6 P atom in case.struct and all P atom has -0.73 for the LO-energy of the P atom. So, should I change it for all P atom in case.in1c. For your kind information, the structure doesn't have inversion symmetry. Below is the P atoms details in case.in1c file. Please suggest me. I would be thankful to you. Thanks Sandeep On Fri, Sep 7, 2018 at 1:48 PM sandeep Kumar <mailto:sandeepk@gmail.com>> wrote: Dear Professor Peter Blaha and WIEN2k Users, I am working on the electronic structure of NaCaPO4 and I found an error below during SCF calculations: Output of case.scf2: QTL-B VALUE .EQ. ** in Band of energy -2.10465 ATOM= 14 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq.*** in Band of energy -2.10465 ATOM= 14 L= 0 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) Output of case.scf1: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 14 :e__0014: OVERALL ENERGY PARAMETER IS 0.1000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= 0.5000 APW+lo :E0_0014: E( 0)= -0.7300 E(BOTTOM)= -1.270 E(TOP)= -200.000 2 -1 167 LOCAL ORBITAL :E1_0014: E( 1)= 0.1000 APW+lo I have used way what Prof. Peter Blaha and others suggested to resolve this problem earlier, still I could not able to resolve. In addition, the RMT for Na, Ca, P, and O are 2.18, 2.18, 138 and 1.52, respectively. I really appreciate any advices that can help me to resolve this problem. Thanks in advance! Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materials, Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materials, Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Regarding qtl-B error during calculations
You provide all info necessary for the correction, so this should be easy: 1) The qtl-b comes from atom 14, l=0 2) atom 14 is P, and for l=0 there are 2 lines, i.e. a regular APW and a local orbital. 3) As mentioned earlier, the energies for them must not be too similar (for a small sphere like yours, "too similar" even means 0.5 and -0.7) 4) The qtl-b eigenvalue is at -2.1, much lower then the used lo-energy (-0.7) 5) Why is the lo-energy so high ? Because of the small sphere it cannot find E-top, so is using the value provided in case.in1. --> Solution: Edit case.in1 and put -2.1 instead of -0.73 for the LO-energy of the P atom. After selfconsistency has been reached, check where the P-s eigenvalues are and eventually "correct" the case.in1 file. Regards On 09/07/2018 12:48 PM, sandeep Kumar wrote: Dear Professor Peter Blaha and WIEN2k Users, I am working on the electronic structure of NaCaPO4 and I found an error below during SCF calculations: Output of case.scf2: QTL-B VALUE .EQ. ** in Band of energy -2.10465 ATOM= 14 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq.*** in Band of energy -2.10465 ATOM= 14 L= 0 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) Output of case.scf1: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 14 :e__0014: OVERALL ENERGY PARAMETER IS 0.1000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= 0.5000 APW+lo :E0_0014: E( 0)= -0.7300 E(BOTTOM)= -1.270 E(TOP)= -200.000 2 -1 167 LOCAL ORBITAL :E1_0014: E( 1)= 0.1000 APW+lo I have used way what Prof. Peter Blaha and others suggested to resolve this problem earlier, still I could not able to resolve. In addition, the RMT for Na, Ca, P, and O are 2.18, 2.18, 138 and 1.52, respectively. I really appreciate any advices that can help me to resolve this problem. Thanks in advance! Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materials, Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] SCF Cycle stops; if: event not found
Hi, I'm not aware of such a problem. To make it more clear: Which command are you using ? runafm or runspand which switches ?? Put in the first line of the script you are using (eg. runafm) a -xf instead of -f only. This will give you a lot of output at stdout, but the interesting part is just at the end, because with this you can find where it happens. Regards On 09/06/2018 04:07 PM, Eric Kenney wrote: Good morning! I'm current on WIEN2k Version 18, and I'm having an issue with an AFM calculation. Currently, I'm trying to run a refinement on a AFM lattice using charge convergence criterion. I consistently get two cycles in before the process suddenly stops with the message: /if: event not found./ / / This leaves behind no error messages or logs; just the /if: event not found/ statement std out. The dayfile doesn't seem to show any abnormalities either. I've perused the help and mailing list, but I can't any topics about this message. Thus, I ask you kindly for your help. Thank you. ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] optics broken symmetry
Very funny that it works in P1. I tested a setup with different a,b,c (4 sym.ops.), but this did not help. Peter On 09/05/2018 06:49 PM, Oleg Rubel wrote: Dear Peter, Laurence, and Xavier: many thanks for looking into this issue and making suggestions. The future plan is to go to 128+ atoms supercell for alloys. So the computational efficiency will be important at that point. I also tried to eliminate all symmetry operations except for translation, of course. The structure file is at the bottom. There are some promising results obtained on a course k-grid. k-mesh 8x8x8 not shifted, 1 symmetry operation [oleg@feynman InP-w2k]$ head InP-w2k.epsilon # # Lorentzian broadening with gamma= 0.10 [eV] # Im(epsilon) shifted by 0.7860 [eV] # No intraband contributions added # # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy # 0.013610 0.906000E+01 0.930282E-01 0.906003E+01 0.930290E-01 0.040820 0.906072E+01 0.943965E-01 0.906076E+01 0.943973E-01 0.068030 0.906217E+01 0.958009E-01 0.906220E+01 0.958016E-01 k-mesh 8x8x8 shifted, 1 symmetry operation [oleg@feynman InP-w2k]$ head InP-w2k.epsilon # # Lorentzian broadening with gamma= 0.10 [eV] # Im(epsilon) shifted by 0.7860 [eV] # No intraband contributions added # # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy # 0.013610 0.869517E+01 0.842315E-01 0.869517E+01 0.842315E-01 0.040820 0.869576E+01 0.853542E-01 0.869576E+01 0.853542E-01 0.068030 0.869695E+01 0.865021E-01 0.869695E+01 0.865021E-01 It seems that both shifted and unshifted mesh could work. I lean toward an unsifted mesh since the direct gap is at Gamma, so I would prefer to have it in the k-mesh. Even without symmetry 16x16x16 mesh might be more computationally efficient than the high-density mesh? The alloy structure will likely to have no symmetry either. Going forward, I can try to see how far should the symmetry be reduced. Next candidate can be a face-centered orthorhombic structure. Any other thoughts? Best regards Oleg P.S. Here is the structure file [oleg@feynman InP-w2k]$ cat InP-w2k.struct InP F LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 11.090240 11.090240 11.090240 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 In NPT= 781 R0=0.1000 RMT= 2. Z: 49.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 8 P NPT= 781 R0=0.0001 RMT= 2. Z: 15.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 1 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 On 2018-09-05 06:10, Peter Blaha wrote: Dear Oleg, I looked into the problem and unfortunately I can offer only a partial solution. I confirm that: a) The scf cycle gives identical results with or without broken symmetry. b) The optics gives "wrong" results with broken symmetry. I inspected the matrix elements and the problem seems to be with degenerate states (eg. the VBM is 3 fold degenerate at Gamma). The corresponding momentum matrix elements in cubic case are all the same (for all 3 eigenvalues and all directions, i.e. Mxx=Myy=Mzz and M10_13 = M11_13 = M_12_13, where the numbers indicate the band indices of the transition). In the non-cubic setup, they are NOT the same, but in my opinion they are still correct (If you sum over the 3 eigenvalues 10-12, you get the same result as in the cubic one, but individually I get (for distortions in z, not in x as you did) M_10_13: (0 0 zz); M_11_13 (zz/2 zz/2 0) and the same for M_12_13, while in cubic all 3 matrix elements are (zz/3 zz/3 zz/3). So I concluded the problem is in the tetrahedron method used in joint. However, I was not able to find a "bug" in SRC_joint. It seems to be inherent to the method. The partial fix: Do it "brute force", i.e. increase the number of k-points until convergence: For instance with k-meshes of 27 27 27 eps1-xx/zz(0.0136eV) 0.117709E+02 0.117134E+02 34 34 34 0.118539E+02 0.118216E+02 20k (58 58 58): 0.119641E+02 0.119573E+02 20k cubic setup: 0.119618E+02 0.119618E+02 Obviously, the error in the tetrahedron method due to degenerate eigenvalues (like at Gamma or other high symmetry points) is reduced the more "general k-points" are in the mesh and the result converges towards the cubic result. In addition, eps-1(0) changes anyway from 11.7 to 11.9 with these k-meshes, so are not yet fully converged. In t
Re: [Wien] Defining K-path for Triclinic Materials
ckfile[$p] ) >> ...
[1] 23163
LAPW1 - Error
[1]Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f
.lock_$lockfile[$p] ) >> ...
localhost(60) 0.1u 0.0s 0:00.13 92.3% 0+0k 0+6840io 0pf+0w
localhost(60) 0.0u 0.0s 0:00.09 100.0% 0+0k 0+48io 0pf+0w
localhost(1) 0.0u 0.0s 0:00.09 88.8% 0+0k 0+48io 0pf+0w
Summary of lapw1para:
localhostk=121 user=0.1wallclock=0.31
** LAPW1 crashed!
0.3u 0.0s 0:02.19 14.6% 0+0k 0+7456io 0pf+0w
error: command /home/chen/WIEN2k_14.2/lapw1para -band lapw1.def failed
I think this is the problem of how to define the k-path(or coordination
system) of triclinc in xcrysden and wien2k, so I want to ask how to
define a suitable path for triclinic materials to calculate.
Thank you very much.
Sincerely
Haoyang Ni
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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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Re: [Wien] optics broken symmetry
Dear Oleg, I looked into the problem and unfortunately I can offer only a partial solution. I confirm that: a) The scf cycle gives identical results with or without broken symmetry. b) The optics gives "wrong" results with broken symmetry. I inspected the matrix elements and the problem seems to be with degenerate states (eg. the VBM is 3 fold degenerate at Gamma). The corresponding momentum matrix elements in cubic case are all the same (for all 3 eigenvalues and all directions, i.e. Mxx=Myy=Mzz and M10_13 = M11_13 = M_12_13, where the numbers indicate the band indices of the transition). In the non-cubic setup, they are NOT the same, but in my opinion they are still correct (If you sum over the 3 eigenvalues 10-12, you get the same result as in the cubic one, but individually I get (for distortions in z, not in x as you did) M_10_13: (0 0 zz); M_11_13 (zz/2 zz/2 0) and the same for M_12_13, while in cubic all 3 matrix elements are (zz/3 zz/3 zz/3). So I concluded the problem is in the tetrahedron method used in joint. However, I was not able to find a "bug" in SRC_joint. It seems to be inherent to the method. The partial fix: Do it "brute force", i.e. increase the number of k-points until convergence: For instance with k-meshes of 27 27 27 eps1-xx/zz(0.0136eV) 0.117709E+02 0.117134E+02 34 34 34 0.118539E+02 0.118216E+02 20k (58 58 58): 0.119641E+02 0.119573E+02 20k cubic setup: 0.119618E+02 0.119618E+02 Obviously, the error in the tetrahedron method due to degenerate eigenvalues (like at Gamma or other high symmetry points) is reduced the more "general k-points" are in the mesh and the result converges towards the cubic result. In addition, eps-1(0) changes anyway from 11.7 to 11.9 with these k-meshes, so are not yet fully converged. In terms of cpu-time at least for such cells it is not really a problem to use a 100 100 100 grid (or more). Best regards Peter On 09/03/2018 05:33 AM, Oleg Rubel wrote: Dear Wien2k community, I try to compute opto-elastic properties of InP (zinc-blend structure). It is related to a change of the dielectric constant (real part) in response to an applied strain. There are no problems with a response to a hydrostatic strain, and results agree well with experiments. A problem occurs with a uniaxial strain (strained along X-axis only by 0.05%). Computed change in the dielectric constant is too large (~ an order of magnitude). Trying to trace back the problem, I did the following: First, I initialize a tetragonaly-distorted zinc-blend structure (init_lapw -b -vxc 19 -ecut -6.5 -numk 800) with the following lattice parameters F LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 11.095785 11.090240 11.090240 90.00 90.00 90.00 Then I set the lattice parameters back to the cubic lattice F LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 11.090240 11.090240 11.090240 90.00 90.00 90.00 and rerun (x dstart). This allows me to preserve the symmetry of a distorted structure (see the structure file below). Next, I run SCF (run_lapw -ec 0.1 -cc 0.0001) and optics with 20x20x20 k-mesh. The results for Re and Im parts of the dielectric constant are here: [oleg@feynman InP-w2k]$ head InP-w2k.epsilon # # Lorentzian broadening with gamma= 0.10 [eV] # Im(epsilon) shifted by 0.7860 [eV] # No intraband contributions added # # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy # 0.013610 0.940850E+01 0.988634E-01 0.947674E+01 0.100908E+00 0.040820 0.940928E+01 0.100340E+00 0.947756E+01 0.102453E+00 0.068030 0.941084E+01 0.101855E+00 0.947919E+01 0.104042E+00 It seems that the symmetry is broken, which causes later problems with opto-elastic coefficients as change of 0.07 in the second decimal point of Re_eps for such a small strain is too much. Once again, there are no problems when the strain tensor does not break the zinc-blend cubic symmetry. Any thoughts are highly appreciated. Thank you in advance Oleg -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] optics broken symmetry
0.000 1.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 0-1 0. 0-1 0 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 -1 0 0 0. 0 0 1 0. 0-1 0 0. 4 -1 0 0 0. 0 0-1 0. 0 1 0 0. 5 -1 0 0 0. 0-1 0 0. 0 0 1 0. 6 1 0 0 0. 0 0 1 0. 0 1 0 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=WpMS0L_jtI19kiPXo_QJrB9iBMQX1L9TeNePUM_x2Lw=4ayNKpiWdfxxYj0H3Q7Rpebbc7F13SXbRUZ8Zk5iaC8= <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=WpMS0L_jtI19kiPXo_QJrB9iBMQX1L9TeNePUM_x2Lw=4ayNKpiWdfxxYj0H3Q7Rpebbc7F13SXbRUZ8Zk5iaC8=> SEARCH the MAILING-LIST at: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=WpMS0L_jtI19kiPXo_QJrB9iBMQX1L9TeNePUM_x2Lw=mVqpipfxiq1bmbMbUMXSnGFn2IQzz20XvEpWqcGva84= <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=WpMS0L_jtI19kiPXo_QJrB9iBMQX1L9TeNePUM_x2Lw=mVqpipfxiq1bmbMbUMXSnGFn2IQzz20XvEpWqcGva84=> -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu <http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] WIEN2k executables dependencies
Of course. the problems should happen with all programs using this tar file. I recompiled WIEN2k with the new static options (in sequential mode, i.e. no multithreading). The new tar file is on the web available for download. Regards On 08/31/2018 08:52 AM, Jose Carcelén wrote: Hi Peter, Thank you very much for your fast answer. The new version of nn is working correctly with init_lapw but the same error appears with the "symmetry" file: /mnt/hpcsoftware/WIEN2k/wien2k_18.2/symmetry: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory Maybe it will be fixed with the new set of executables you have mentioned. Regards, Jose Peter Blaha <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=from:%22Peter+Blaha%22>Tue, 28 Aug 2018 06:34:51 -0700 <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at=date:20180828> I see. Probably not your fault. I cannot test the static executables myself, because I do not have amachine WITHOUT ifort.I was compiling with -Bstatic, but it seems it does not link this Intelthreading library statically. I recompiled nn without multi-threading and copy the executable into http://wien2k.at/reg_user/wien2k_download/files/nn Please download it, copy it into your $WIENROOT (make sure it has "x"permissions") and try it out. If it works, I'll make a new set of executables. Regards On 08/28/2018 03:20 PM, Jose Carcelén wrote: Dear list members, I am running Wien version 18.2 on a machine of type Linux with operating system Centos 7. I have installed the WIEN2k_18.2_executables.tar.gz, so I thought no compilation is needed and it hasn't Intel compiler dependencies, but when I run init_lapw and use a new scheme (N) the following error is shown: /mnt/hpcsoftware/WIEN2k/wien2k_18.2/nn: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory The libiomp5.so library is not included in the Wien sources and it seems it belongs to the Intel Parallel Studio XE Composer, so these executables can't be used without this software, or I made a mistake at some point. Regards and thanks in advance, Jose Carcelén ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email:bl...@theochem.tuwien.ac.at WIEN2k:http://www.wien2k.at <http://www.wien2k.at/> WWW:http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] WIEN2k executables dependencies
I see. Probably not your fault. I cannot test the static executables myself, because I do not have a machine WITHOUT ifort. I was compiling with -Bstatic, but it seems it does not link this Intel threading library statically. I recompiled nn without multi-threading and copy the executable into http://wien2k.at/reg_user/wien2k_download/files/nn Please download it, copy it into your $WIENROOT (make sure it has "x" permissions") and try it out. If it works, I'll make a new set of executables. Regards On 08/28/2018 03:20 PM, Jose Carcelén wrote: Dear list members, I am running Wien version 18.2 on a machine of type Linux with operating system Centos 7. I have installed the WIEN2k_18.2_executables.tar.gz, so I thought no compilation is needed and it hasn't Intel compiler dependencies, but when I run init_lapw and use a new scheme (N) the following error is shown: /mnt/hpcsoftware/WIEN2k/wien2k_18.2/nn: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory The libiomp5.so library is not included in the Wien sources and it seems it belongs to the Intel Parallel Studio XE Composer, so these executables can't be used without this software, or I made a mistake at some point. Regards and thanks in advance, Jose Carcelén ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Help me to solve #194 SG perovskites structure in AFM phase calculation problem
From the files you sent, I never get Cm space group. Anyway, if it is antiferromagnetic, it has only TWO Fe sites, one with spin-up and one with dn. So I used your struct file, but the 4 Fe atoms should probably not be splitted into 1-4, but into two positions, each with multiplicity 2, such that you get the desired udud spin-pattern. sgroup gives then P63mc. PS: You have to distinguish between a hexagonal bravais lattice (aac,90,90,120) and a hexagonal space group. If you have a hexagonal lattice, but put atoms in in an arbitrary way, it can easily even go to P1. So the lattice is still hexagonal, but the SG does not belong to a hexagonal SG, since the required symm.ops of a hex.SG are gone. On 08/20/2018 02:54 PM, Enamul Haque wrote: Dear Wien2k Users and Experts, We already got sufficient help from Dr. Gavin in this case but we are not convinced from the space group point of view. With the original CIF file (attached), we want to check the ground state energy of the AFM case of "Cs3Fe2Cl9" (conventional standard and symmetrized taken from MP). The original structure crystallizes in hexagonal space group (194) with one Fe atom having multiplicity 4. So to do AFM calculations, we need four Fe atoms (udud configuration is reported as a stable structure in AFM case). We adopted two different ways to make four equivalent Fe atoms (to make udud AFM configuration) and in both the ways our space group adopts different geometry (SG) which does not fall within the hexagonal family. Original SG: H LATTICE,NONEQUIV.ATOMS: 5 194 P63/mmc MODE OF CALC=RELA unit=bohr 14.141194 14.141194 34.315650 90.00 90.00120.00 ATOM 1: X=0.6733 Y=0.3267 Z=0.41670700 Labeling all Fe (1-4) in the file we get from cif2struct from conventional standard cif file: blebleble CXZ LATTICE,NONEQUIV.ATOMS: *22 8 Cm* MODE OF CALC=RELA unit=bohr 24.493266 42.160217 14.141194 90.00 90.00125.517869 ATOM 1: X=0.26213500 Y=0.92880100 Z=0. From the supercell approach (from /the symmetrized/ cif file after rounding off for two positions of Cl, ending with 50 and 800): /1. initialize (it should be in 194 SG)/ /2. x supercell (1x1x1 with no shift)/ /3. cp case_super.struct case.struct/ /4. open in w2web and split one Fe and save it and it will redirect you again on w2web/ /5. hit edit structure option and again click on second Fe to split and split all four Fe atoms/ /6. again click on edit structure and put 1-4 on all four Fe atoms (in the second column) and remove original Fe atom (you see now five Fe atoms four that you have split and one will still on original position. So delete the original one)./ It gave us (attached case.struct) H LATTICE,NONEQUIV.ATOMS: 16 *156 P3m1* MODE OF CALC=RELA unit=bohr 14.141194 14.141194 34.315650 90.00 90.00120.00 Now the issue we are facing is: The pristine structure is having SG 194 and after converting multiplicity of Fe atom to single atomic positions by two different approaches, we are getting two different SGs which do not fall within the hexagonal family. So, Could someone from the expert list please advice us how to do AFM calculations of this kind cases and which SG should be appropriate.It will be a great help. Best regards. Enamul Haque Mawlana Bhashani Science and Technology University Tangail, Bangladesh. Email: ena...@mailaps.org <mailto:ena...@mailaps.org> Cell: +8801831911133 ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Dense mesh calculation
By choosing a local scratch directory (like /scratch or /tmp or ..., this depends on your computers, you can then add -scratch /scratch to all wien2k run or x commands) and using massively k-parallelism (on as many different nodes as possible, you can distribute these large case.vector_xx files on many computers. (PS: otherwise a 2 or 4TB harddisk costs less than 100 $ !!??). The case.vectorso_xx files are not needed for fermi surfaces (but of course they are needed for scf or optics, or ...) and can be reduced in size by selecting emin/emax in case.inso very narrow. Another simple trick to save disk space would be: Start x lapw1 -p -band -up/dn and kill this after a few seconds. Do the same with lapwso. It will prepare a couple of uplapw1_xx.def and case.klist_xx files. Now you run in a small loop (csh syntax): foreach i (1 2 3 4) lapw1c uplapw1_$i.def # or lapw1 , depending on in1 or in1c) lapw1c dnlapw1_$i.def lapwso uplapwso_$i.def rm case.vectorup_$i case.vectordn_$i end This should produce only one vector file at the time and by choosing many cores, you can make them arbitrarily small. Of course, this does not work when you need the vector files for other programs (lapw2, optics, ...) Am 18.08.2018 um 20:18 schrieb pluto: Dear Gavin, Thank you for your comments. This is what I was afraid. I can glue output files by myself, no problem, hopefully they don't change the order of k-points. But one way to solve the disk-space issue would be to write a script that calculates SOC eigenvalues k-point by k-point. Then there would be no large vector files. I am not feeling competent to modify and recompile WIEN2k, but perhaps I am able to solve it by the script. Best, Lukasz On 8/18/2018 3:43 PM, Gavin Abo wrote: From WIEN2k 18.2 UG page 126: WFFIL: standard option, writes wave functions to file case.vector (needed in lapw2) SUPWF: suppresses wave function calculation (faster for testing eigenvalues only) WFPRI: prints eigenvectors to case.output1 and writes case.vector (produces long outputs!) With SUPWF from above, it looks like case.vector* files are not written by lapw1 unless WFFIL or WFPRI are used instead. Since Table 4.3 shows case.vector* files are required for lapwso, it may be that you cannot workaround not using them. As far as I know, there is no built in WIEN2k program to combine the .output* files. That is why the multiple recent and past posts about it, such as: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17829.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00508.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02057.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02055.html (awk) http://www.democritos.it/pipermail/xcrysden/2015-September/001731.html http://www.democritos.it/pipermail/xcrysden/2015-December/001788.html Though, I don't see why you couldn't automate it yourself either using a job script (e.g., by adding the "cat case.outputso_1* > case.output1up" to it), by writing your own script (e.g., bash script containing your run[sp]_lapw and "cat case.outputso_1* > case.output1up" commands), or by modifying the WIEN2k source code. On 8/18/2018 5:07 AM, pluto wrote: Dear All, dear Prof. Blaha, I used SUPWF in case.in1c to limit the size of output files. Then I used: x lapw1 -band -up -p -c x lapw1 -band -dn -p -c x lapwso -up -p -c There are no errors, but lapwso does not seem to calculate eigenvalues. I use 4 parallel cores, so I have 4 output files. Output files without SOC look OK, they contain eigenvalues (files case.output1up_1 to 4, same for dn). But SOC output files (outputso_1 to 4) do not contain any eigenvalues, and I don't see any other output files. Am I doing something wrong? Manual in Table 4.3 says that lapwso needs vector files, which are of course missing here. Is there a way out? Also, is there a way to automatically "glue" output files to have just one large output file? Best, Lukasz ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wie
Re: [Wien] how to use optB88-vdW with wien2k-18.1 (fwd)
Yes, you can change it, but then you are using NOT what is called in literature optB88-vdW, but the "Bhamu-B88 functional". If you want to use what is called "optB88", you need to follow the instructions in the UG. Am 17.08.2018 um 10:04 schrieb Dr. K. C. Bhamu: aah, I got it, yes we can!! thanks On Fri, Aug 17, 2018 at 1:29 PM, Dr. K. C. Bhamu <mailto:kcbham...@gmail.com>> wrote: Hii Tran, Sorry to interrupt you again, I see in UG that I need to modify case.in0 with EX_OPTB88 *EC_LDA *VX_OPTB88 *VC_LDA* I am dealing all other cases with PBE so should I change LDA to PBE or optB88_vdw is run only with LDA so that I should not change anything as in above EX/EC/VX/VC? Page number 116-118 of UG does not say much clear about PBE. regards K.C. Bhamu On Fri, Aug 17, 2018 at 12:49 AM, mailto:t...@theochem.tuwien.ac.at>> wrote: Hi, The file case.r2v_nlvdw will be generated and used during the calculation. You don't need to care about it. The steps for DOS, band structure and optics are exactly the same as with usual LDA or GGA. The extra computational time due to NLVDW does not depend on RKMAX or k-mesh. It depends on the size of the unit cell and on the value of plane-wave expansion cutoff GMAX in case.innlvdw. If you don't need to optimize position of atoms in the unit cell (i.e., no "-min"), then replace "T" by "F" in the last line of case.innlvdw. This will reduce significantly the NLVDW computational time. F. Tran Dear Wien2k users I have a few questions for optB88-vdW with Wien2k_18.1. I need to use optB88-vdW for a perovskite structure. What I found from the mailing list and UG; 1. Need two files case.in0 and case.innlvdw to use this function and can optimize the structure with this NL functional. 2. One should add "–nlvdw" run(sp)_lapw script. Now I have below queries: 1. It is mentioned to use "case.r2v_nlvdw" file [1], but in UG nothing is said about this file. If we need to use case.r2v_nlvdw then how to recall it? 2. Do we need to treat the step in the same way as we do for doss, optical and band structure or we need to modify them? If we need to modify these steps then what are the necessary changes (x -h show nothing about -nlvdw for calculating these properties)? 3. How expensive is in comparison to PBE? If I use 12x12x12 mesh for PBE then how much I can reduce the mesh size (running on 16 processor CPU)? [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16549.html <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16549.html> Thanks and regards K.C. Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <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 <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Isplit value in qtlfile and struct file
ISPLIT in the qtl file means "nothing" (is not used). Important are the comments on the right side: tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz And the number of columns in the qtl file should match this comments. On 08/13/2018 10:51 AM, BUSHRA SABIR wrote: Prof. Peter Blaha and wien2k users, I am confuse with isplit value, i need guidence. my structure file has value of isplit=8 and when i prepared case.inq file(attached) with new x and z axis -9.0 3.0 Emin Emax 24 number of atoms 1 -2 0 0 iatom,qsplit,symmetrize,locrot 4 0 1 2 3 nL, l-values 2 -2 0 0 iatom,qsplit,symmetrize,locrot 4 0 1 2 3 nL, l-values 3 -2 0 0 iatom,qsplit,symmetrize,locrot 4 0 1 2 3 nL, l-values 4 -2 0 0 iatom,qsplit,symmetrize,locrot 4 0 1 2 3 nL, l-values 5 -2 0 0 iatom,qsplit,symmetrize,locrot 4 0 1 2 3 nL, l-values 6 -2 0 0 iatom,qsplit,symmetrize,locrot 4 0 1 2 3 nL, l-values 7 2 1 2 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values -0.6795 -0.2185 0.1643 -.1921 0.517 -0.1568 8 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values 9 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values 10 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values 11 2 1 2 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0.6715 0.4586 -0.1752 -0.220 -0.7217 -0.152 12 2 1 2 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values -0.2203 -0.7218 -0.1529 -0.4813 0.1829 -0.1806 13 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values 14 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values 15 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values 16 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values 17 -2 0 0 iatom,qsplit,symmetrize,locrot 2 0 1 nL, l-values and in corresponding case.qtl file has isplit=2(file attached) JATOM 1 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, JATOM 2 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, JATOM 3 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, JATOM 4 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, JATOM 5 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, JATOM 6 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, JATOM 7 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, JATOM 8 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz, JATOM 9 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz, JATOM 10 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz, JATOM 11 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, JATOM 12 MULT= 1 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, Is it correct or value of isplit in qtl file me as same as in struct file Bushra Sabir ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Probably a trivial error in my instructions: In a spin-polarized case the concatenation must of course go into case.output1up On 08/13/2018 11:32 AM, Anup Shakya wrote: Dear Prof Blaha, Thank you for the reply. I have done the following steps and still the error persists. x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p Then I have concatenated all the case.outputso_* files (all the 72 case.output files) into a single case.output1 file. then performed x lapw2 -so -fermi -up -p After that I opened xcrysden and clicked Render Fermi surface, but then I get an error ERROR:while executing wn_readbands program !!! Error message: STOP OPEN FAILED. I have tried multiple times but still not able to solve the error. For GGA+SOC without U, I have been able to plot the fermi surface, but with GGA+SOC+U I am having problems. Please provide some suggestions. Sincerely, Anup Pradhan Sakhya ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Almost everything is wrong. We have described this in detail only a few weeks before. You must search the mailing list. x lapw1 -orb -up -p x lapw1 -orb -dn -p x lapwso -orb -up -p This would "double count" the orbital potential. In spin-orbit calculations -orb switch MUST be added ONLY in the lapwso step. cp case.outputso_1 case.outputso_1...> case.output1 I don't know which kind of parallel calculation you did. But when it is k-parallel, you need to concatenate ALL outputsoup_* files into a single file: Do a ls -rtals after the lapwso step. What are the names of the files that have been created. Of course, ALL outputso_* files must be taken. cat case.outputso_1 case.outputso_2 ... > case.output1 x lapw2 -so -fermi -p This is missing a -up -so switch. How should lapw2 know that you are doing spin-polarized and with spin-orbit otherwise ?? But then I am getting an error Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' - filename: case.vsp 'LAPW2' - status: old form: formatted I have a doubt on the steps that I have performed. Please suggest me what mistake I have done. Sincerely, Anup Pradhan Sakhya ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] RLO and SO for Cs based compound
a) Please check case.outputst to see which states are valence (semicore) and which are true core states. Cs=[Xe] 6s1: This is the "chemical" valence of Cs. However, the Cs 5s,p states are so high in energy, that they are always treated as semicore (as you have found out yourself). The "formal" valence states are often not enough and we have to consider more states as band states. This is the reason why you could/should add a RLO for Cs. It will give a strong reduction in total energy. b) Pb and Te do NOT have semicore p-states, but are very heavy elements and have "active" valence p states. You can try to add a RLO (also depending on the ionization state of Pb (neutral vs Pb4+), but the effects will most likely be smaller. Do a calculation without and with (various) RLOs and compare the results (DOS ?). On 08/11/2018 04:27 PM, chin Sabsu wrote: Dear Sir Thank you very much for your inputs. I see on the 18.2 version of Wien2k and the p-energy parameters does not changes from the version 16.1. I am aware about the properties how to deal with optic but my concern is to how to identify the semicore p-states but confused about the RLO issue. Let me conclude my understanding now: Like, we have the electronic configuration of Cs, Te and I as below Cs=[Xe] 6s1; I= [Kr] 4d10 5s2 5p5; Te=[Kr] 4d10 5s2 5p4 As we know "RLO are just a "basis set - enhancement". It is usually important to enhance the basis set for semicore p-states with RLOs, but not the valence/conduction band states. [1 and from your reply] " So as Cs is having only core p states while Te and I are having valence/conduction p states. We have El parameter for L=1 of Cs only in my cae (-0.66 0.0010) for Te and I we do not have. So, can I conclude that I should apply RLO for only Cs and not for Te and I? If that is the case then stuck if I take example of Pb as Pb has valence/conduction p-band states and accordingly we should not add RLO for Pb but I see people also use RLO for Pb. Pb= [Xe] 4f14 5d10 6s2 6p2 Cs and Pb making me confused. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html On Saturday, 11 August, 2018, 1:22:32 AM IST, chin Sabsu wrote: Hii List, I want to apply SO with pbe+mbj on a system (inorganic) which is having Cesium, Tellurium, and Indium on Wien2k_16. For the same I am getting below -Energy parameters A. p-Energy parameters for Cs atom is : 1 0.30 0. CONT 1 1 -0.66 0.0010 CONT 1 B. p-Energy parameters for Te atom is : 1 0.30 0. CONT 1 C. p-Energy parameters for I atom is : 1 0.30 0. CONT 1 1. May you please advice me whether I should consider RLO for all three atoms or only for Te/I or only Cs? 2. Or in general how to decide whether we need to add RLO or not? I am applying SO on all these three atoms. Any advice will be helpful. With best regards Chin S. ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] The K-vectors in Angstorm inverse
After x spaghetti, case.energy contains the k-vectors in carthesian coordinates and its length (inverse Bohr). Am 30.07.2018 um 13:57 schrieb Monodeep Chakraborty: Dear Prof. Blaha and wien2k users, I have a question regarding the value of k-vectors used in wien2k band structure calculation. I have a Trigonal Unit cell which has a space group 156. The unit cell is given in a=b not equal c (in Hexagonal form). Now, when I do the band structure along M-G-L path, how should I get the values of L, point and M point in Angstorm inverse unit. This would help me to calculate the Rashba coefficient. Any help in this regard would be of immense help to me. Thanking you in advance. With kind regards, Monodeep. ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations
1) As was mentioned before, check how an scf cycle is performed: cat :log You see all commands issued in this directory and you should see, that only the lapwso, lapw2 and mixer steps have a -orb option, but not lapw1. In a SO calculation we apply -orb ONLY to the lapwso step, not to lapw1. 2) If you are not sure if a switch should be set or not, you can do 2 things: x tetra -hor x spaghetti -hlists all possible switches of tetra/spaghetti and as you can see, -orb is not present. You should not use it (but it does not harm). Alternatively, do the calculations with /without -orb. If the results are the same, you are ok. If the results differ, you have to think (or ask) what you should do. And finally: lapw1 calculates KS eigenvalues and lapwso adds SO to the previously found states. The orbital potential should of course only be applied ONCE, and we do it in lapwso (for SO calc.), but in lapw1 for non-so calculations. For lapw2 -orb is only an "output"-option. With -orb it calculates the density matrices (needed as input for the program orb), otherwise it does not. For SO calculations -orb should NEVER be used, because for SO the density matrices have to be calculated in lapwdm. On 07/18/2018 09:08 AM, Anup Shakya wrote: Dear Prof. Laurence, Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn. I used the command as suggested by you but I have one query as to whether I should combine SO and U for spaghetti or not? x lapw1 -band -up x lapw1 -band -dn x lapwso -orb -up x spaghetti -up -orb -so ??? Similarly I had used the following commands for DOS. x lapw2 -qtl -so -up -orb x tetra -up -so -orb x lapw2 -qtl -dn -so -orb x tetra -so -dn -orb So, for the DOS plots also should I use "orb" and "SO" for only x tetra -so -up -orb and remove "orb" from x lapw2 -qtl -up/dn?? Looking forward to hearing from you. Anup Pradhan Sakhya (Ph.D.) ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] wien2k_18.2
Dear wien uses, I've made a new release, which contain all the bug fixes discussed so far for version 18.1. It is a minor update and upgrade from 18.1 is only necessary if you are using gfortran (lapw1 + iterative diag) pes nlvdw 3ddens For details see http://www.wien2k.at/reg_user/updates Regards -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] optics program for DFT+eece calculation
You should be able to use optics with -eece However, the way you do spin-polarizd optics is wrong. Before using kram, you need to add the spins. (addjoint-updn), see optics section of UG. On 07/15/2018 07:56 AM, Aaron Jung wrote: Dear users and developers, Hi~ I am trying to calculate the optical properties with the converged SCF data from DFT+eece. My system is metallic. The conventional calculation process is x lapw2 -fermi -up x lapw2 -fermi -dn edit case.inop x optic -up; x optic -dn edit case.injoint (option :6) x joint -up; x joint -dn edit case.injoint (option :4) x joint -up; x joint -dn edit case.inkram x kram -up; x kram -dn So, my question is first, can I calculate the optical properties for DFT+eece using OTICS program? second, If yes, should I need another option for above process? My electronic structure and optical conductivity are attached. Thanks for you interest. Myung-Chul. band https://drive.google.com/file/d/1oRA-qI1WpFSDDXCqNq_uN9egPIeWTbEZ/view?usp=sharing optical conductivity https://drive.google.com/file/d/11bn1UMpwvI_rFxexQMf6kyeAnhSQzcXx/view?usp=sharing = Myung-Chul Jung Ph. D student Department of Applied Physics Korea University, Sejong campus 2511 Sejong-ro, Sejong 30019, Republic of Korea = ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Regarding supercell
If you make a 2x2x2 supercell and replace half of the Mn by Ca in a particular order, this is the same as when doing a "1x1x1 supercell" (??) and replacing 1 out of the 2 Mn atoms. If you replace the Mn atoms "randomly" (splitting multiplicities of 2 into 2x1), you will get something different. On 07/12/2018 04:02 PM, Riyajul Islam wrote: It worked when I made 1x1x1 supercell and replaced 1 Mn atom with Ca On Thu, 12 Jul 2018, 7:30 pm Riyajul Islam, <mailto:riyaju...@gmail.com>> wrote: I did change some atoms. First I made supercell of MnFe2O4 then I replaced Mn with Ca. On Thu, 12 Jul 2018, 7:28 pm Laurence Marks, mailto:l-ma...@northwestern.edu>> wrote: As was mentioned before, the cell you have is Pmma. If you want a 2x2x2 supercell, you need to change just one atom and/or break symmetry. N.B., Ca6+? Unreasonable, it may never converge. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto: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 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] empty scf2up file -ELECTRON DENSITY
Are you using an older wien2k version, I vaguely remember that the -all option had a bug some time ago. On 07/12/2018 02:23 AM, BUSHRA SABIR wrote: Respected P.Blaha, Thanks for guiding me, i was really not doing it in proper way. so this time i plotted PDOS in states/Ry and select range use command x lapw2 -all 0.69 0.82 -up -so -p still scf2up file is empty Bandranges (emin - emax) and occupancy: Energy to separate low and high energystates: 0.12981 :NOE : NUMBER OF ELECTRONS = 249.000 :FER : F E R M I - ENERGY = 0.826000 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 BUSHRA On Wednesday, July 11, 2018, 5:31:36 AM GMT+5, BUSHRA SABIR wrote: Reapected P.Blaha, Gavin abo and wien2k users, i am interested to plot spin/total density at different point across valance and conduction bands. as suggested by Blaha, i need to plot PDOS and select the corresponding energy window to see spin/total density, I ploted PDOS in eV and selected the region -1.5eV to 0.2eV and now using this energy window in electron density in Rydberg x lapw2 -all -0.11 0.14 -up -so -p but it is taking more than 1 hr and 1p.scf2up file is empty what should i do? scf2up file: Bandranges (emin - emax) and occupancy: Energy to separate low and high energystates: -0.39074 :NOE : NUMBER OF ELECTRONS = 249.000 :FER : F E R M I - ENERGY = 0.14 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bushra Sabir ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] compilation problems in the new pes module
As mentioned before, I looked into the code when the first problems were reported on the mailing list. And yes, I saw many strange things (like the real*16, which is completely unnecessary; in fact this code could in principle even use single precision). So I'm not too surprised by that and you should always check if the results make ense when comparing total and partial DOS and the PEW spectra (together with the printed cross sections). Be careful with results with PES. On 07/11/2018 11:49 AM, Pavel Ondračka wrote: On Wed, 2018-07-11 at 08:41 +0200, Peter Blaha wrote: PES is for valence PES. Ti 3s and 3p are "core" states (from the chemists point of view). You should specify the PDOS as I said before: Use configure_int total 1 s,d 2 s,p Regards Thanks, it seems I misunderstood the terminology, e.g. in Wien2k context I understood "core" state as states which are defined in case.inc. BTW even with the fixed DOS files, there are still some problems with gfortran. Besides the few unitialized variables as indicated earlier the biggest problems are with the quad-precision. Lot of the uninitialized values come from the fact that following code: REAL*16,DIMENSION(1:5) :: temp_data READ(4,*,IOSTAT=io)(temp_data(n),n=1,5) where the the file contains lines like this: 100. 42.75000 1.998000 0.142 -1.219E-06 does not work, e.g. the values are read completely messed up: (gdb) print temp_data $6 = (0, 2.56176902595376107227e+2170, 2.01476099468585859245e+3117, -5.32047756928494954508e-2034, ) IMO this should work (i.e. this is likely a gfortran problem). Surprisingly if I try to isolate this to a simple test case it works, so there is some subtle bug going on. Converting the code to doubles fixes this particular case. But this is more of a workaround than a fix, I'll report when I have more idea what is going on, thanks for all the help. Best regards Pavel Am 10.07.2018 um 22:48 schrieb Pavel Ondračka: -- Původní e-mail -- Od: Peter Blaha Komu: wien@zeus.theochem.tuwien.ac.at Datum: 10. 7. 2018 22:01:12 Předmět: Re: [Wien] compilation problems in the new pes module I guess your case.int (and thus the dos files) is wrong. This is definitely possible ;-) The output says: Valence orbitals according to periodic table data: Ti4s3d O 2s2p What about the Ti 3s, and Ti 3d? I can see them in my DOS (around -55 and -32eV as expected), are they too deep? so we need the Ti 4s and 3d PDOS and O 2s,2p PDOS (and the total DOS) Thanks for the clarification, but I think I still quite don't get this. According to you comment I need only the total DOS, Ti4s dos, Ti3d dos, O2s dos and O2p dos? The userguide says "You need to generate the partial DOS for ALL atoms and ALL “chemical angular momenta” (eg. C-s and C-p; or Ti-s and Ti-d) using the tetra program. This is also not very clear since contrary to your comment it does not speak about the total DOS at all. And its also not very clear to me if the "generate the partial DOS for ALL atoms" belongs to the rest of the sentence, i.e. if I need also the O- total dos and Ti-total dos in addition to the O-s, O-p, Ti-s, Ti-d? Would you be so kind to share some example case as I believe it might save some further explanation? BTW can the [Bagheri and Blaha 2018] manuscript be already accessed somewhere? Best regards Pavel Ondračka You always have to define the "chemical valence orbitals", but not all possible PDOS. ___ 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 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] crash with -it
I've been able to reproduce the problem with gfortran, and also made a
fix, which according to my tests seems to work.
Please try the attached jacdavblock.F file.
This fix is not necessary if ifort is used, but should not harm either.
Regards
On 07/10/2018 02:11 PM, Pavel Ondračka wrote:
Dear Wien2k mailing,
so I noticed that the old crash with -it (with gfortran only of course)
is still present in the 18.1 version:
At line 140 of file jacdavblock_tmp_.F (unit = 200, file =
'./case.storeHinv_1_proc_0')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF
marker, possibly use REWIND or BACKSPACE
It was first reported here: https://www.mail-archive.com/wien@zeus.theo
chem.tuwien.ac.at/msg17338.html and some analysis was also provided by
Gavin https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg1
7343.html but it probably got forgotten since then. The workaround is
simply to use the -noHinv flag, hence this is not really critical, but
it would be nice to have it fixed for some future release anyway.
Best regards
Pavel
___
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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
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--
#define Real_Version
!_COMPLEX#undef Real_Version
#ifdef Real_Version
SUBROUTINE jacdavblock(n, m, AB,abdiag, ld, u, u_A, u_B, theta, t, t_A, flag)
use comr, only: eshift_iter,readHinv
IMPLICIT NONE
INTEGER, intent(in) :: n, m, ld
DOUBLE PRECISION, intent(in) :: AB(ld, n),abdiag(ld)
DOUBLE PRECISION, intent(in) :: u(ld, m)
DOUBLE PRECISION, intent(in) :: u_A(ld, m)
DOUBLE PRECISION, intent(in) :: u_B(ld, m)
DOUBLE PRECISION, intent(in) :: theta(m)
DOUBLE PRECISION, intent(out) :: t(ld, m)
DOUBLE PRECISION, intent(out) :: t_A(ld, m)
INTEGER, intent(in) :: flag
DOUBLE PRECISION, allocatable, save :: u_B1(:,:)
DOUBLE PRECISION, allocatable :: work(:),afactsdiag(:)
DOUBLE PRECISION, allocatable, save :: Afacts(:,:)
INTEGER, allocatable, save :: ipiv(:)
INTEGER :: i, j, info, lwork
DOUBLE PRECISION :: olwork
real, allocatable :: Afacts_sp(:)
!from BLAS:
DOUBLE PRECISION, external :: ddot
EXTERNAL :: dcopy, daxpy, dscal, dsymm
!from LAPACK:
EXTERNAL :: dsytrf, dsytrs
logical readH,readt
integer ios,itest_readt
DOUBLE PRECISION ONE, HALF
PARAMETER (ONE=1.0D0, HALF=0.5D0)
DOUBLE PRECISION ZERO
PARAMETER (ZERO=0.0D0)
real*8 eshift
save ios
data ios/0/
readH=.false.
!readt=.false.
!readHinv=.true.
eshift=eshift_iter
if (readHinv) readH=.true.
IF (flag == 0) THEN ! INIT
! construct precondtioner for A-theta*B
! We use a factorization of A which is assumed to be
! symmetric but not necessarily positive definite
ALLOCATE( Afacts(n,n), ipiv(n) )
if (.not.readH) then
call dsytrf("L", n, Afacts, n, ipiv, olwork, -1, info )
lwork = olwork
ALLOCATE( work(lwork) )
! Afacts = AB
call dcopy(n*n, AB, 1, Afacts, 1)
if (abs(eshift).gt.0.1d0) then
ALLOCATE(Afactsdiag(n) )
do j = 1, n
Afactsdiag(j) = Afacts(j,j) - eshift*ABdiag(j)
end do
! Afacts = Afacts - eshift*transpose(AB)
do i=1,n
call daxpy(n-i+1, -eshift, AB(i,i), n, Afacts(i,i), 1)
enddo
do j = 1, n
Afacts(j,j) = Afactsdiag(j)
end do
deallocate(Afactsdiag)
endif
call dsytrf("L", n, Afacts, n, ipiv, work, lwork, info )
if (info .ne. 0) then
print *, "zhetrf: info = ", info
stop "jacdavblock"
end if
else
! read(200,iostat=ios) Afacts
if(ios.eq.0) then
allocate(Afacts_sp(n))
do i=1,n
Re: [Wien] compilation problems in the new pes module
PES is for valence PES. Ti 3s and 3p are "core" states (from the chemists point of view). You should specify the PDOS as I said before: Use configure_int total 1 s,d 2 s,p Regards Am 10.07.2018 um 22:48 schrieb Pavel Ondračka: -- Původní e-mail -- Od: Peter Blaha Komu: wien@zeus.theochem.tuwien.ac.at Datum: 10. 7. 2018 22:01:12 Předmět: Re: [Wien] compilation problems in the new pes module I guess your case.int (and thus the dos files) is wrong. This is definitely possible ;-) The output says: Valence orbitals according to periodic table data: Ti4s3d O 2s2p What about the Ti 3s, and Ti 3d? I can see them in my DOS (around -55 and -32eV as expected), are they too deep? so we need the Ti 4s and 3d PDOS and O 2s,2p PDOS (and the total DOS) Thanks for the clarification, but I think I still quite don't get this. According to you comment I need only the total DOS, Ti4s dos, Ti3d dos, O2s dos and O2p dos? The userguide says "You need to generate the partial DOS for ALL atoms and ALL “chemical angular momenta” (eg. C-s and C-p; or Ti-s and Ti-d) using the tetra program. This is also not very clear since contrary to your comment it does not speak about the total DOS at all. And its also not very clear to me if the "generate the partial DOS for ALL atoms" belongs to the rest of the sentence, i.e. if I need also the O-total dos and Ti-total dos in addition to the O-s, O-p, Ti-s, Ti-d? Would you be so kind to share some example case as I believe it might save some further explanation? BTW can the [Bagheri and Blaha 2018] manuscript be already accessed somewhere? Best regards Pavel Ondračka You always have to define the "chemical valence orbitals", but not all possible PDOS. ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] empty scf2up file -ELECTRON DENSITY
You have to plot the PDOS in Ry (not in eV !!) and take the energy range from there. You cannot plot the DOS in eV and convert this energy scale to Ry, since this is a shifted energy scale with EF=0 eV. Am 11.07.2018 um 02:31 schrieb BUSHRA SABIR: Reapected P.Blaha, Gavin abo and wien2k users, i am interested to plot spin/total density at different point across valance and conduction bands. as suggested by Blaha, i need to plot PDOS and select the corresponding energy window to see spin/total density, I ploted PDOS in eV and selected the region -1.5eV to 0.2eV and now using this energy window in electron density in Rydberg x lapw2 -all -0.11 0.14 -up -so -p but it is taking more than 1 hr and 1p.scf2up file is empty what should i do? scf2up file: Bandranges (emin - emax) and occupancy: Energy to separate low and high energystates: -0.39074 :NOE : NUMBER OF ELECTRONS = 249.000 :FER : F E R M I - ENERGY = 0.14 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bushra Sabir ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] compilation problems in the new pes module
_ Partial OrbitalCross section Ti4s0.54346D-01 Ti3d0.54346D-01 O 2s0.54346D-01 O 2p0.54346D-01 Continue with q_sphere?(Recommended)(Y/n) y Partial OrbitalAverage q_sphere Ti4s 0.7378D-01 Ti3d 0.72439998D+00 O 2s 0.87150002D+00 O 2p 0.79375005D+00 _ Optimize q_sphere?(Y/n) n 100k_7Rk_PBE.pes1-3 is ready! Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP pes end The int file looks like this: Title -5.50 0.002 1.500 0.03 # EMIN, DE, EMAX, Gauss-broadening(>de) 17N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 01 total# atom, case=column in qtl-header, label 11 Atom1 tot 12 Atom1 s 13 Atom1 14 Atom1 15 Atom1 16 Atom1 17 Atom1 18 Atom1 19 Atom1 110 Atom1 21 Atom2 22 Atom2 23 Atom2 24 Atom2 25 Atom2 26 Atom2 With the corresponding lines from qtl file: JATOM 1 MULT= 2 ISPLIT= 3 tot,s,p,pxy,pz,d,dz2,d(x2- y2),d(yz+xz),dxy, JATOM 2 MULT= 4 ISPLIT= 2 tot,s,p,px,py,pz, So hopefully my input should be fine... Any help will be appreciated. Best regards Pavel ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] compilation problems in the new pes module
Thank's for this.
When you run pes compiled with -C, you will notice an uninitialized
variable, which should be removed .
optimize_charge.f:
! bndstep = bndstep+0.01
bndstep = +0.01
On 07/10/2018 12:57 PM, Pavel Ondračka wrote:
Thanks for the fixes, the code compiles now. I've prepared a patch so
that other users don't have to patch by hand, and also for Gavin if he
continues the great work of collecting fixes in his repo. Copy to the
SRC_pes folder and apply with patch -p1 < pes-patch.txt
Best regards
Pavel
On Tue, 2018-07-10 at 08:33 +0200, Peter Blaha wrote:
Thanks for the report. See inlined comments.
PS: Unfortunately, when I looked into the code, I saw it is in
terrible
shape. It mixes real*4 up to real*16 variables randomly and has a
couple
of unclear things in it (for instance just before calling spline....
Peter Blaha
I'm interested in the new pes module. Unfortunately, the
compilation of
the module faces some problems with gfortran, specifically:
-
pes.f:114:19:
read (*,'(I)') database
1
Error: Nonnegative width required in format string at (1)
pes.f:146:21:
read (*,'(i)') scheme
1
Error: Nonnegative width required in format string at (1)
- This is nonstandard behavior, looking at the expected values it
should be probably I1 in both cases
Yes I1 is fine.
pes.f:235:39:
500 format(A,A16,2x,A16,2x,<7>(A16,2x))
1
Error: Unexpected element ‘<’ in format string at (1)
pes.f:239:42:
600 format(f16.8,2x,e16.8,2x,<7>(e16.8,2x))
1
Error: Unexpected element ‘<’ in format string at (1)
ind_p.f:39:26:
100 format(<15>A1)
1
Error: Unexpected element ‘<’ in format string at (1)
optimize_charge.f:239:21:
1013 FORMAT(<3>A15)
1
Error: Unexpected element ‘<’ in format string at (1)
- Another nonstandard ifort specific stuff. Since the value is
constant the brackets are not needed anyway.
Yes, the "<" and ">" characters should simply be removed.
pes.f:266:22:
800 format(4x,I)
1
Error: Non-negative width required in format string at (1)
optimize_charge.f:64:25:
1001 FORMAT(3x,A1,I)
This should be I3
1
Error: Nonnegative width required in format string at (1)
read_dos.f:41:21:
301 FORMAT (7x,I)
This should be I5
1
Error: Nonnegative width required in format string at (1)
read_dos.f:44:45:
400 format(4x,f10.5,10x,i3,10x,i8,20x,f)
should be f10.5
1
Error: Nonnegative width required in format string at (1)
- No idea here about the required width, but needs to be set too.
pes.f:279:26:
if((ERROR.eq.0).AND.(STR.eq.'#')) then
Yes, of course this should be STTR instead of STR
1
Error: Operands of comparison operator ‘.eq.’ at (1) are
INTEGER(4)/CHARACTER(1)
-It looks like the STR is undefined, probably a typo (did author
want
STTR in the comparison)?
read_dos.f:51:36:
600 format(f10.5,f14.8)
Should simply be: 600 format(f10.5,7f14.8)
1
Error: Unexpected element ‘<’ in format string at (1)
Find_p.f:46:25:
200 format(A1)
It should be 15A1
1
Error: Unexpected element ‘<’ in format string at (1)
Find_p.f:50:25:
300 format(A1)
Also here: 15A1
1
Error: Unexpected element ‘<’ in format string at (1)
- Can be rewritten with combination of internal output and string
formats.
for example:
write(Anumber,200)(temp(l),l=1,k-1)
200 format(A1)
should be equivalent to
character(len=10) :: frmt
write(frmt,'("(",I0,"A1)")') j-1
write(Anumber,frmt)(temp(l),l=1,k-1)
optimize_charge.f:103:9:
IF(PCHECK(j).EQ. .FALSE.)THEN
1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
optimize_charge.f:329:12:
IF (CHECK.EQ..FALSE.) THEN
1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
read_database2.f:68:5:
if (data_exist.eq..false.)then
1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
- Use .eqv. as suggested.
Yes, in all these cases it should be .eqv.
-
SPLINE.f:15:14:
call setup(p0, p1, p2, p3,
delta_x,X,F,N,strt,stp,J,interpolation)
1
Error: Explicit interface required for ‘setup’ at (1): allocatable
argument
edit SPLINE.f and remove p0-p3 from the arguments of subroutine
setup
and remove the intent(out) definition for
Re: [Wien] compilation problems in the new pes module
Thanks for the report. See inlined comments.
PS: Unfortunately, when I looked into the code, I saw it is in terrible
shape. It mixes real*4 up to real*16 variables randomly and has a couple
of unclear things in it (for instance just before calling spline
Peter Blaha
I'm interested in the new pes module. Unfortunately, the compilation of
the module faces some problems with gfortran, specifically:
-
pes.f:114:19:
read (*,'(I)') database
1
Error: Nonnegative width required in format string at (1)
pes.f:146:21:
read (*,'(i)') scheme
1
Error: Nonnegative width required in format string at (1)
- This is nonstandard behavior, looking at the expected values it
should be probably I1 in both cases
Yes I1 is fine.
pes.f:235:39:
500 format(A,A16,2x,A16,2x,<7>(A16,2x))
1
Error: Unexpected element ‘<’ in format string at (1)
pes.f:239:42:
600 format(f16.8,2x,e16.8,2x,<7>(e16.8,2x))
1
Error: Unexpected element ‘<’ in format string at (1)
ind_p.f:39:26:
100 format(<15>A1)
1
Error: Unexpected element ‘<’ in format string at (1)
optimize_charge.f:239:21:
1013 FORMAT(<3>A15)
1
Error: Unexpected element ‘<’ in format string at (1)
- Another nonstandard ifort specific stuff. Since the value is
constant the brackets are not needed anyway.
Yes, the "<" and ">" characters should simply be removed.
pes.f:266:22:
800 format(4x,I)
1
Error: Non-negative width required in format string at (1)
optimize_charge.f:64:25:
1001 FORMAT(3x,A1,I)
This should be I3
1
Error: Nonnegative width required in format string at (1)
read_dos.f:41:21:
301 FORMAT (7x,I)
This should be I5
1
Error: Nonnegative width required in format string at (1)
read_dos.f:44:45:
400 format(4x,f10.5,10x,i3,10x,i8,20x,f)
should be f10.5
1
Error: Nonnegative width required in format string at (1)
- No idea here about the required width, but needs to be set too.
pes.f:279:26:
if((ERROR.eq.0).AND.(STR.eq.'#')) then
Yes, of course this should be STTR instead of STR
1
Error: Operands of comparison operator ‘.eq.’ at (1) are
INTEGER(4)/CHARACTER(1)
-It looks like the STR is undefined, probably a typo (did author want
STTR in the comparison)?
read_dos.f:51:36:
600 format(f10.5,f14.8)
Should simply be: 600 format(f10.5,7f14.8)
1
Error: Unexpected element ‘<’ in format string at (1)
Find_p.f:46:25:
200 format(A1)
It should be 15A1
1
Error: Unexpected element ‘<’ in format string at (1)
Find_p.f:50:25:
300 format(A1)
Also here: 15A1
1
Error: Unexpected element ‘<’ in format string at (1)
- Can be rewritten with combination of internal output and string
formats.
for example:
write(Anumber,200)(temp(l),l=1,k-1)
200 format(A1)
should be equivalent to
character(len=10) :: frmt
write(frmt,'("(",I0,"A1)")') j-1
write(Anumber,frmt)(temp(l),l=1,k-1)
optimize_charge.f:103:9:
IF(PCHECK(j).EQ. .FALSE.)THEN
1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
optimize_charge.f:329:12:
IF (CHECK.EQ..FALSE.) THEN
1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
read_database2.f:68:5:
if (data_exist.eq..false.)then
1
Error: Logicals at (1) must be compared with .eqv. instead of .eq.
- Use .eqv. as suggested.
Yes, in all these cases it should be .eqv.
-
SPLINE.f:15:14:
call setup(p0, p1, p2, p3, delta_x,X,F,N,strt,stp,J,interpolation)
1
Error: Explicit interface required for ‘setup’ at (1): allocatable
argument
edit SPLINE.f and remove p0-p3 from the arguments of subroutine setup
and remove the intent(out) definition for these variables:
...
call setup(delta_x,X,F,N,strt,stp,J,interpolation)
END SUBROUTINE SPLINE
subroutine setup(delta_x,tempx,tempy,n,strt,stp,J,interpolation)
...
!real(dp),dimension(:),allocatable, intent(out) :: p0, p1, p2, p3 !
spline coefficients
real(dp),dimension(:),allocatable :: p0, p1, p2, p3 ! spline
coefficients
...
- No idea here :-(
-
read_int.f:18:25:
read(22,100),ndos
remove comma before ndos
1
Warning: Legacy Extension: Comma before i/o item list at (1)
Find_p.f:66:65:
write
Re: [Wien] Error
The problem clearly says: nn not found. Most likely, the installation (compilation) did NOT work properly. Check for the presence of/home/anupriya/WIEN2k_17.1/nn if it does not exist, cd SRC_nn; cat compile.msgand check for errors. Am 05.07.2018 um 08:36 schrieb Subhasis Panda: Dear All, I have installed Wien2k 17.1 version on a desktop PC having core i7 with ubuntu 16.04 operating system, fortran compiler ifort, math libraries MKL. When I was generating the structure of any material, RMT is not calculated automatically. Again if I am giving RMT manually and during initializing the calculation the following error is found from the STDOUT file. Kindly suggest me what to do. next is setrmt next is nn /home/anupriya/WIEN2k_17.1/nn: Command not found. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/anupriya/WIEN2k_17.1/nn nn.def failed n stop error n Thanks & regards Subhasis -- Best regards from, Dr. Subhasis Panda Assistant Professor Department of Physics National Institute of Technology Silchar Assam, India - 788010. - ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Orbital character: along which axes?
This is due to the local rotation matrices, which rotates the frame according to the directions of the highest symmetry operation. You should see this in your struct file. PS: with qtl can can change the the coordinate fram back to what you had previously. But you have to put the correct inq file. Am 05.07.2018 um 11:57 schrieb Lukasz Plucinski: Dear All, I did two calculations for bulk Fe with SOC for magnetization along 110 and 100. Then I plotted band characters (using lapw2 -band -qtl -up/dn). I noticed that now different bands have different character, as if now e.g. d(x2-y2) orbital is defined either along 110 and 100 (basically now different bands are called with different names as if the reference frame has rotated by 45 deg). I think it would be good to set the reference frame of the bcc crystal lattice, that is independent on the magnetization direction. I also tried with QTL program (x qtl -dn -so) with different QSPLIT parameter but this does not seem to solve the problem. I looked at the manual and could not find a quick answer. It seems it has to do with symmetries of the calculation (M is changing mirror planes). But is there a way to set x-y directions to be always with respect to the crystal axes? Best, Lukasz ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] orbital charge density
You can use scf1/2 only for the determination of "localized" (semicore states). For valence states, you have to plot the partial DOS (in Ry, not in eV) and take the energy range from these plots. Am 01.07.2018 um 06:01 schrieb BUSHRA SABIR: Dear P.Blaha and wien2k users, I am interested to plot orbital charge density for Ru d states . so i need to enter Emin and emax of d state from scf1 and scf2 files. I am attaching both files, can anyone help me to understand these files. * Ru(scf1up) * **ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru :e__0012: OVERALL ENERGY PARAMETER IS 0.6223 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= 0.6223 APW+lo :E0_0012: E( 0)= -4.6450 E(BOTTOM)= -4.965 E(TOP)= -4.324 3 4 161 LOCAL ORBITAL :E1_0012: E( 1)= 0.6223 APW+lo :E1_0012: E( 1)= -2.4520 E(BOTTOM)= -3.004 E(TOP)= -1.900 2 3 159 LOCAL ORBITAL :E2_0012: E( 2)= 0.6223 E(BOTTOM)= -0.212 E(TOP)= -200.000 1 -1 151 APW+lo * Ru(scf1dn)* ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ru :e__0012: OVERALL ENERGY PARAMETER IS 0.6223 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= 0.6223 APW+lo :E0_0012: E( 0)= -4.6033 E(BOTTOM)= -4.922 E(TOP)= -4.284 3 4 171 LOCAL ORBITAL :E1_0012: E( 1)= 0.6223 APW+lo :E1_0012: E( 1)= -2.4077 E(BOTTOM)= -2.958 E(TOP)= -1.857 2 3 163 LOCAL ORBITAL :E2_0012: E( 2)= 0.6223 E(BOTTOM)= -0.163 E(TOP)= -200.000 1 -1 153 APW+lo *Ru(scf2up)* :POS012: ATOM -12 X,Y,Z = 0.66405 0.33836 0.32763 MULT= 1 ZZ= 44.000 Ru LMMAX 49 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.0236 (RMT= 1.9600 ) :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.0641 2.9740 3.9476 0.0318 0.9915 0.9908 0.9918 0.7677 0.7892 0.7884 0.8081 0.7942 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 0.9953 -4.5031 2.8883 -2.3282 0.0352 -0.5270 0.0029 -0.5311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0688 0.7008 0.0857 0.6110 3.9124 0.8200 0.0290 0.7812 * * * Ru(scf2dn)* :POS012: ATOM -12 X,Y,Z = 0.66405 0.33836 0.32763 MULT= 1 ZZ= 44.000 Ru LMMAX 49 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.0236 (RMT= 1.9600 ) :PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 1.0641 2.9740 3.9476 0.0318 0.9915 0.9908 0.9918 0.7677 0.7892 0.7884 0.8081 0.7942 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 0.9953 -4.5031 2.8883 -2.3282 0.0352 -0.5270 0.0029 -0.5311 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0688 0.7008 0.0857 0.6110 3.9124 0.8200 0.0290 0.7812 Bushra ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Memory in the k-parallel method exceeds NMATMAX ?
You did not specify the corresponding :RKM values, which lists the actual matrix size in your calculations. Two remarks: the quoted numbers are typical averages with "sensible RMTs and close-packed structures. I do not understand / believe the supercell sizes. What is a supercell with 17 atoms ? How do you create from 10 atoms --> 17 atoms ?? What are your RMT values ??? PS: k-parallel means you are usingn lapw1 runs, and each of them requires the same memory. So of course, when running on a single cpu n k-parallel jobs, you need n times the memory of a single calculation. Am 05.07.2018 um 16:32 schrieb Luc Fruchter: [ ... I apolodgize for having not responded yet to a pending discussion that I already have for another subject - and probably to this one also for a while, but the mail archive webmaster agrees than one cannot answer with 'reply button' until this is fixed ...] Here is my problem, I am running cases of supercells of different sizes, using the k-parallel method. To make it simple, I only consider a 10 cores machine running these cores locally. The machine has 32 Gb memory, and NTMATMAX was set according to the installation suggestion: NTMATMAX = 19000 (2 Gb) NUME = 6000 The cases I have run presently are from group 26 (no inversion), with number of atoms ranging from 10 to 22, depending on the supercell size. I find the following memory requirements, using k-parallel method, fixed k grid and default RKMAX: Number of atoms / memory per CPU used 10 / 1.7 Gb 12 / 2 15 / 2.7 17 / 3.1 22 / 4.3 So, this exceeds what I expected to be the maximum limit (from manual p. 255 ~ 2 Go / CPU) and precludes the computation of larger cells, using reasonable memory (3-6 Gb / CPU). Increasing the number of CPU will not solve the problem, as the memory per CPU needed appears proportional to the number of these CPUs. Could someone recall the general principles for memory usage estimate in the k-parallel method, and how I could be able to run larger cells within these principles ? Thanks ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] wien2k_18
Dear wien2k users, A new version, WIEN2k_18 is ready and can be downloaded by all registered users. It contains numerous updates, new features, bug fixes. The most important changes are: The list of Authors of WIEN2k has changed. In order to acknowledge their support over many years, we have included Robert Laskowski, Fabien Tran and Laurence Marks as official co-authors. The official citation of WIEN2k should be changed to: P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran and L. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria), 2018. ISBN 3-9501031-1-2 Please use this reference in your further papers. -- There are new packages: afmsim: (Atomic force microscopy simulations) 3ddens: (fast program to calculate 3D-densities/potentials,... producing an xsf file). Don't use the 3D option of xcrysden anymore. It can also simulate constant current STM images. nlvdw: large speed iprovement (no network overload anymore) mixer: New version 9.4 by L.D.arks pes: new module for valence PES simulations Improvements in several *_lapw scripts: new switches for lapw5 (potentials, ) automatic recovery from Cholesky or "band range errors" when using iterative diagonalization GLLB-SC potential as alternative to TB-mBJ. However, usually mBJ gives superior results - Many bug fixes, which where discussed in the mailing list over the last year (and more ...) A complete list of changes is given at http://www.wien2k.at/reg_user/updates Regards Peter Blaha -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Optic program error for XMCD calculation of Fe3O4
I could finally make the XMCD option working again. Several small errors were fixed in a preliminary way, because of a partial (incomplete) HELO implementation. HELOs are still not supported for XMCD. Cells with more than one atom should work now (I guess they never worked ??). However, I have not verified the results against previous versions (for bcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubic structure with 2 atoms, ...). So please check. The modifications are too big to send them here. However, I'm ready now with WIEN2k_18, where these fixes will be included. The new release should come today/tomorrow, unless I find some more problems. Peter Blaha On 06/27/2018 02:40 PM, Jose Maria Castillo wrote: Yes, I tried with bcc-Fe and I didn't have any problem. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you try bccFe ?? This runs for me (and I would like to get a hint if the problem comes from more atoms/cell or if your optics is not updated properly) On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: Dear Prof. Blaha, Thank you for your answer. Yes, I used the patch that is in the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you search the mailinglist for recent threads about xmcd ? There was a patch for a severe bug mentioned just a few weeks ago. Regards Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of Fe3O4 at the L23 edge for Fe. First, I did a spin polarized calculation using: init_lapw (using default settings) runsp_lapw -ec 0.0001 and then a calculation including spin orbit coupling. I ran the following commands: initso_lapw (using default settings) rm *.broyd* runsp_lapw -so -ec 0.0001 and I don't get any errors in the calculations. In both cases, the Brillouin zone was sampled with 1000 k-points. After this, I ran the commands that are mentioned in the usersguide (section 8.17 "OPTIC calculating optical properties") : 1. cp Fe3O4.struct Fe3O4.ksym 2. x kgen -so -fbz 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 5. set IPRINT=1 in Fe3O4.inc 6. rm *broyd* 7. x lapw1 -up 8. x lapw1 -dn 9. x lapwso -up 10. x lapw2 -fermi -up 11. x lapw2 -fermi -dn 12. x lcore -up 13. x lcore -dn 14. x optic -so -up Before optic program, it ran without errors, but after running optic program it crashes with the following error: user@machine:~/Fe3O4$ x optic -so -up emin,emax,nbvalmax -5.003.00 XMCD selected for atom 2 L23 LSO= T forrtl: severe (64): input conversion error, unit 18, file /home/user/Fe3O4/Fe3O4.vspup Image PCRoutineLine Source opticc 00436D53 Unknown Unknown Unknown opticc 0045C00A Unknown Unknown Unknown opticc 00403709 atpar_ 62 atpar_op.f opticc 00429D22 cor_mat_ 345 sph-UPcor_tmp.f opticc 004112F1 MAIN__460 opmain.f opticc 00402BEE Unknown Unknown Unknown libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown Unknown opticc 00402AE9 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed In order to discard a problem with the structure, I tried to do the XMCD calculation for two different solids (Fe3O4 and CeFe2) and I got the same error. It looks like the format of Fe3O4.vspup is not compatible with optic program. I would like to ask for your help. I send you the input files for the optic program, the output, as well as the error files. Thanks in advance for your help. Best regards! José María Castillo Robles -Inputs Fe3O4.inop 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23xmcd atom_num edge 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 --- Fe3O4.inc 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCC
Re: [Wien] error in running .machines file
At least on our SLURM system, mpirun is not supported and you have to use srun instead. In siteconfig, there is even an option "ifort + slurm"; why not trying to use these defaults ? Am 29.06.2018 um 00:23 schrieb venkatesh chandragiri: Dear Wien2k users, I have forwarded the suggestions given by Prof. Gavin as well as Prof. Marks to the cluster administrator and now it seems that those earlier errors was rectified. However, there are still more errors coming out when I am submitting my job into SLURM based queuing process and still lapw0 runs successfully but lapw1 crashes. ==error= ==uplapw1.error 1** Error in Parallel LAPW1 2 ** LAPW1 STOPPED at Thu Jun 28 09:20:58 CST 2018 3 ** check ERROR FILES! 4 'INILPW' - can't open unit: 18 5 'INILPW' - filename: MnSb2.vspup 6 'INILPW' - status: old form: formatted 7 'LAPW1' - INILPW aborted unsuccessfully. = output *30 begin time is Thu Jun 28 09:20:50 CST 2018* * 31 mpirun: Command not found.* * 32 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument* * 33 LAPW1 - Error* * 34 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument* * 35 LAPW1 - Error* * 36 setrlimit(): WARNING: Cannot raise stack limit, continuing: Invalid argument* * 37 LAPW1 - Error* === jobscript == After the #SBATCH commands and bash script for .machines the commands for runsp_lapw is given below 109 wien2k=`runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p` 110 #yhrun -N 1 -p sz-renwei -n 24 $wien2k 111 #srun $wien2k 112 mpirun -n 24 -ppn 24 runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p 113 #mpirun -np 24 $wien2k == we tried to run different set of commands for runsp_lapw. All leads to the same error as speified in the output == [renwei@ln3%th2 ~]$ which mpirun /usr/local/mpi3/bin/mpirun [renwei@ln3%th2 ~]$ whereis mpirun mpirun: /opt/mpich/bin/mpirun = Is there somthing I am missing to include in mpirun command for SLURM queuing system. please help to find out where the problem is thank you with best regards venkatesh ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] XSPEC Split question
Usually you should apply this splitting which is reflected in 2p and 2pp. However, if it is very large and e.g you are only interested in 20 eV above the edge, you can also forget it . On 06/26/2018 06:57 PM, Tristan de Boer wrote: Hi, I had a brief question about the case.inxs SPLIT parameter. For an L23 absorption edge, experimentally there appears to be a ~23 eV split between the L3 and L2 edges. This appears to be reflected in the :2P and :2PP core levels in case.scfc. In this case, to properly calculate the absorption spectra, should I leave the split parameter to be zero, or should I change it to reflect the separation of the :2P and :2PP core levels? From the user's guide I suspect the latter, but I'm not confident in this interpretation. Best Regards, Tristan ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Optic program error for XMCD calculation of Fe3O4
Did you try bccFe ?? This runs for me (and I would like to get a hint if the problem comes from more atoms/cell or if your optics is not updated properly) On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: Dear Prof. Blaha, Thank you for your answer. Yes, I used the patch that is in the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: Did you search the mailinglist for recent threads about xmcd ? There was a patch for a severe bug mentioned just a few weeks ago. Regards Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of Fe3O4 at the L23 edge for Fe. First, I did a spin polarized calculation using: init_lapw (using default settings) runsp_lapw -ec 0.0001 and then a calculation including spin orbit coupling. I ran the following commands: initso_lapw (using default settings) rm *.broyd* runsp_lapw -so -ec 0.0001 and I don't get any errors in the calculations. In both cases, the Brillouin zone was sampled with 1000 k-points. After this, I ran the commands that are mentioned in the usersguide (section 8.17 "OPTIC calculating optical properties") : 1. cp Fe3O4.struct Fe3O4.ksym 2. x kgen -so -fbz 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2 5. set IPRINT=1 in Fe3O4.inc 6. rm *broyd* 7. x lapw1 -up 8. x lapw1 -dn 9. x lapwso -up 10. x lapw2 -fermi -up 11. x lapw2 -fermi -dn 12. x lcore -up 13. x lcore -dn 14. x optic -so -up Before optic program, it ran without errors, but after running optic program it crashes with the following error: user@machine:~/Fe3O4$ x optic -so -up emin,emax,nbvalmax -5.003.00 XMCD selected for atom 2 L23 LSO= T forrtl: severe (64): input conversion error, unit 18, file /home/user/Fe3O4/Fe3O4.vspup Image PCRoutineLine Source opticc 00436D53 Unknown Unknown Unknown opticc 0045C00A Unknown Unknown Unknown opticc 00403709 atpar_ 62 atpar_op.f opticc 00429D22 cor_mat_ 345 sph-UPcor_tmp.f opticc 004112F1 MAIN__460 opmain.f opticc 00402BEE Unknown Unknown Unknown libc-2.23.so 2AE5A5E03830 __libc_start_main Unknown Unknown opticc 00402AE9 Unknown Unknown Unknown 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w error: command /home/user/WIEN2k_ifort/opticc upoptic.def failed In order to discard a problem with the structure, I tried to do the XMCD calculation for two different solids (Fe3O4 and CeFe2) and I got the same error. It looks like the format of Fe3O4.vspup is not compatible with optic program. I would like to ask for your help. I send you the input files for the optic program, the output, as well as the error files. Thanks in advance for your help. Best regards! José María Castillo Robles -Inputs Fe3O4.inop 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23xmcd atom_num edge 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 --- Fe3O4.inc 1 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN) 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 0 - Fe3O4.in2c and Fe3O4.in2 FERMI (TOT,FOR,QTL,EFG,FERMI) -12.0 132.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 0 0 2 0 -3 2 4 0 4 4 -5 2
Re: [Wien] Optic program error for XMCD calculation of Fe3O4
sf. matrix: -1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 -1.00 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 1.00 operation 6 det: 1.00 call trans.. Transf. matrix: 0.000E+000 -1.00 0.000E+000 Transf. matrix: 1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 1.00 operation 7 det: 1.00 call trans.. Transf. matrix: 0.000E+000 1.00 0.000E+000 Transf. matrix: -1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 1.00 operation 8 det: 1.00 call trans.. Transf. matrix: 0.000E+000 -1.00 0.000E+000 Transf. matrix: -1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 -1.00 operation 9 det: -1.00 call trans.. Transf. matrix: 0.000E+000 1.00 0.000E+000 Transf. matrix: 1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 1.00 operation 10 det: -1.00 call trans.. Transf. matrix: -1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 1.00 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 1.00 operation 11 det: -1.00 call trans.. Transf. matrix: 1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 -1.00 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 -1.00 operation 12 det: -1.00 call trans.. Transf. matrix: -1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 1.00 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 -1.00 operation 13 det: -1.00 call trans.. Transf. matrix: 0.000E+000 1.00 0.000E+000 Transf. matrix: 1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 -1.00 operation 14 det: -1.00 call trans.. Transf. matrix: 1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 -1.00 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 1.00 operation 15 det: -1.00 call trans.. Transf. matrix: 0.000E+000 -1.00 0.000E+000 Transf. matrix: -1.00 0.000E+000 0.000E+000 Transf. matrix: 0.000E+000 0.000E+000 1.00 operation 16 det: -1.00 error files- upoptic.error Error in OPTIC ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] error in hub-U
created case.indm, case.indmc and case.inorb file and used the command "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in Vorb" in uporb.error. I couldn't find any message in any relevant file. But it runs in single mode with "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001". Please help me to get corrected the parallel mode calculation. I appreciate any advice. I copied the dayfile and the uporb.def in my parallel mode calculation. case.dayfile is ; Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000 on gra144 with PID 28448 using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go) cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to go) > lapw0 -p (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT 2018 .machine0 : processors running lapw0 in single mode 8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w > orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0% 0+0k 7248+32io 23pf+0w error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed > stop error UPORB.DEF: 5,'UB-8.5-5000.inorb', 'old', 'formatted',0 6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0 9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0 10,'UB-8.5-5000.dmatup', 'unknown','formatted',0 20,'UB-8.5-5000.struct', 'old', 'formatted',0 31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0 32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0 12,'UB-8.5-5000.vorbup', 'unknown','formatted',0 13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0 14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0 18,'UB-8.5-5000.vspup', 'unknown','formatted',0 21,'UB-8.5-5000.scforbup', 'unknown','formatted',0 50,'UB-8.5-5000.eeceup', 'unknown','formatted',0 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto: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 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Error in hub-U calculation
Probably you have wrong/inconsistent case.inorb and case.indm files (why do you have both indm and indmc ?? You should have just one file depending on inversion or no-inversion). Make sure they set the same density matrices. Eventually remove *dmat* and rerun. Am 20.06.2018 um 01:52 schrieb shaymlal dayananda: Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with " runsp_lapw -NI -p -ec 0.0001 -cc 0.001 ". It completed without problem. However for adding hubbard-U , job crashes. I have created case.indm, case.indmc and case.inorb file and used the command "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in Vorb" in uporb.error. I couldn't find any message in any relevant file. But it runs in single mode with "runsp_lapw -NI -p -dm -orb -ec 0.0001 -cc 0.001". Please help me to get corrected the parallel mode calculation. I appreciate any advice. I copied the dayfile and the uporb.def in my parallel mode calculation. case.dayfile is ; Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000 on gra144 with PID 28448 using WIEN2k_17.1 (Release 30/6/2017) in /home/software/Build_WIEN2k_17.1_M01/bin start (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go) cycle 1 (Tue Jun 19 19:42:02 EDT 2018) (140/99 to go) > lapw0 -p (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT 2018 .machine0 : processors running lapw0 in single mode 8.273u 0.309s 0:09.17 93.4% 0+0k 163816+12104io 654pf+0w > orb -up -p (19:42:12) 0.000u 0.037s 0:00.13 23.0% 0+0k 7248+32io 23pf+0w error: command /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def failed > stop error UPORB.DEF: 5,'UB-8.5-5000.inorb', 'old', 'formatted',0 6,'UB-8.5-5000.outputorbup', 'unknown','formatted',0 9,'UB-8.5-5000.dmatdn', 'unknown','formatted',0 10,'UB-8.5-5000.dmatup', 'unknown','formatted',0 20,'UB-8.5-5000.struct', 'old', 'formatted',0 31,'UB-8.5-5000.br1orbup', 'unknown','unformatted',0 32,'UB-8.5-5000.br2orbup', 'unknown','unformatted',0 12,'UB-8.5-5000.vorbup', 'unknown','formatted',0 13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0 14,'UB-8.5-5000.energyup_1', 'unknown','formatted',0 18,'UB-8.5-5000.vspup', 'unknown','formatted',0 21,'UB-8.5-5000.scforbup', 'unknown','formatted',0 50,'UB-8.5-5000.eeceup', 'unknown','formatted',0 ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000
Usually this warning comes for B lattices and a position of high multiplicity (24 ??). In general I do not consider this as a problem and I doubt that it has anything to do with the force minimization. This problem is most likely connected with a "mixer" problem in such a way, that mixer keeps the non-converged forces in a MSR1a optimizitation below the convergence criterium and thus stops the optimization, while after switching back to MSR1 the converged forces are again larger than expected. This can even go on a couple of times. The solutions can be: echo 0.4 > .pratt run -min ... or/and set a very tight convergence criterium (eg. tolf= 0.1 in case.inM). With the latter it does not stop at the "false convergence", but it may also not stop automatically. Once the positions have moved and E-tot settles at a better value, you can manually change to MSR1 and check the final converged forces. Am 19.06.2018 um 18:36 schrieb Rui Costa: Dear wien2k users, I am trying to minimize the positions of the compound YIG to get forces below 1 mRy/bohr but instead I am always getting forces around 3 mRy/bohr, and in every iteration I am getting the warning message: "LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.01", where atom 4 is the Oxygen and it is the only with free structural parameters. I have searched the mailing list ([https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13899.html] and [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14393.html]) and it seems that the problem is a low RKmax but I have done the calculations from RKmax=6 to 10 and the warning persists. Also, if I do a 1x1x1 P supercell (160 atoms) this warning disappears. Should I increase the RKmax until I no longer get the warning or is there an alternative? Best regards, Rui Costa. ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] how to set HDLO/LVNS value in batch mode
You don't need HDLOs for Cs. This is more critical for 4f (5f) systems and maybe for elements with d-states, but not for sp-elements. Used -lnvs 6 or 8 though ! On 06/19/2018 04:02 AM, Dr. K. C. Bhamu wrote: Thanks Gavin, I see, when I use -lnvs x (x=4 to 10 in the interval of 1) the HDLO/lvns warning does not disappear. When I reduce rmt of Cs from 2.5 to 2.3 these warning goes but then this small rmt will cost computational time. As per UG, I see how to add HDLO. below is my case.int <http://case.int> file for the case and first two atoms are Cs for which I am getting a warning: case.in1 only for first two atoms--- WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm) 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 0.30 0. CONT 1 >> As per UG, I can add HDLO here, i.e. replace 1 by 2 (as HDLOs can be applied to only one state) 2 -5.08 0.0001 STOP 1 0 0.30 0. CONT 1 0 -1.66 0.0010 CONT 1 1 0.30 0. CONT 1 1 -0.66 0.0010 CONT 1 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 0.30 0. CONT 2 >> As per UG, I can add HDLO here, i.e. replace 1 by 2 2 -5.08 0.0001 STOP 1 0 0.30 0. CONT 1 0 -1.66 0.0010 CONT 1 1 0.30 0. CONT 1 1 -0.66 0.0010 CONT 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) But after adding HDLOs and increasing value of lvns, I am these warning still persists. Could you please confirm whether I am adding HDLOs in wrong way or the only option to remove these warnings are the reduction in rmt? Kind regards Bhamu On Tue, Jun 19, 2018 at 5:13 AM, Gavin Abo <mailto:gs...@crimson.ua.edu>> wrote: For LVNS, see section "5.1.3 Job control for initialization (init_lapw)" on page 63 in the WIEN2k 17.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf <http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf> ]. There it looks like you just need to add the '-lvns L' switch to your init_lapw command. For example, if L = 4: init_lapw -b -lvns 4 For HDLO, see the case.in1 description in section "7.5.3 Input" on page 127 in the WIEN2k 17.1 usersguide. It doesn't look like there is a batch mode option for that. Though, if you know a scripting language, you could try writing your own scripting code for doing that. On 6/18/2018 4:54 PM, Dr. K. C. Bhamu wrote: Dear Wien2k Users, For elements with high "Z", we frequently get below warnings: atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS I am wondering if someone knows how to set these values in batch mode. Kind regards Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien <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 <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] error in running .machines file
cd $WIENROOT edit parallele_options and setUSE_REMOTE and MPI_REMOTE to zero. Then there is no ssh anymore. (But you can use only one node for k-parallel) Regards Am 16.06.2018 um 12:02 schrieb venkatesh chandragiri: Dear Prof. Gavin, I am using slurm based environment for running the jobs. I have attached the typical script I made to submit the job. Although, I kept export & source of LD_LIBRARY_PATH and path to the compilervars.sh, I have also source them again by keeping them in separate "myenev" file. === #!/bin/bash -l #SBATCH --nodes=1 #SBATCH --ntasks-per-node=24 #SBATCH --job-name=MnSb2 #SBATCH --output=out%j.txt #SBATCH --uid=renwei #SBATCH --partition=sz-renwei export OMP_NUM_THREADS=1 export PATH="/THFS/home/renwei/softwares/anaconda2/bin:$PATH" export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/compiler/lib/intel64 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64 export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/libxc/lib export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/fftw/lib export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/5.0.2.044/intel64/lib <http://5.0.2.044/intel64/lib> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/lib64 export WIENROOT=/THFS/home/renwei/venky/soft/wien2k source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh intel64 source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh intel64 source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh intel64 source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh <http://5.0.2.044/intel64/bin/mpivars.sh> intel64 source myenev === script to generate .machines file = wien2k=`runsp_lapw -NI -i 200 -ec 0.1 -cc 0.0001 -p` srun $wien2k === The calculations are running on user account named "renwei" and we have a group of students who are using the same account by creating separate folders into it. Wien2k was installed in my local folder "venky/soft/wien2k" and calculations are doing from "venky/wien2k_sim/MnSb". This renwei account already contain the .ssh folder . This folder have both "id_rsa.pub" and "authorized_keys" files. The content of id_rsa.pub file is already copied into authorized_keys file. After following your statement in earlier mail , the permission to the authorized_keys was look like -rw-r- authorized_keys -rw-r--r-- id_rsa.pub I did ssh of one of the node, it do not prompt me to password as given below. [renwei@ln3 ~]$ ssh cn308 Last login: Sat Jun 16 01:20:03 2018 from ln3-gn0 -bash: manpath: command not found [renwei@cn308 ~]$ Now after doing all these, the error still persists. venkatesh ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Fwd: XMCD_Optic_error
ock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.0u 0.0s 0:00.72 8.3% 0+0k 0+496io 0pf+0w
error: command /home/manish/program/WIEN17/opticpara -up
upoptic.def failed
x optic -up -so -p
running OPTIC in parallel mode
[1] 7382
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 00403B82 atpar_ 111
atpar_op.f
opticc 0044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 0041C00F MAIN__ 476
opmain.f
opticc 0040291C Unknown Unknown Unknown
libc.so.6 149870F95830 Unknown Unknown Unknown
opticc 00402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 7388
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 00403B82 atpar_ 111
atpar_op.f
opticc 0044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 0041C00F MAIN__ 476
opmain.f
opticc 0040291C Unknown Unknown Unknown
libc.so.6 148CE9CC1830 Unknown Unknown Unknown
opticc 00402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 7394
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 00403B82 atpar_ 111
atpar_op.f
opticc 0044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 0041C00F MAIN__ 476
opmain.f
opticc 0040291C Unknown Unknown Unknown
libc.so.6 1499C8207830 Unknown Unknown Unknown
opticc 00402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 7400
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
opticc 00403B82 atpar_ 111
atpar_op.f
opticc 0044438C cor_mat_ 340
sph-UPcor_tmp.f
opticc 0041C00F MAIN__ 476
opmain.f
opticc 0040291C Unknown Unknown Unknown
libc.so.6 146C94AC0830 Unknown Unknown Unknown
opticc 00402809 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
** *OPTIC crashed!*
0.0u 0.0s 0:00.83 10.8% 0+0k 0+712io 0pf+0w
error: command /home/manish/program/WIEN17/opticcpara -up -c -so
upoptic.def failed
Please help me to resolve this problem.
Thanks in advance
--
warm regards:
Priti Rani
Junior Research Fellow
DST-EMR Project
Department of Physics
Kurukshetra University
Kurukshetra-136119
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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-
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Re: [Wien] printing Kohn-Sham orbitals
Use lapw7. Check the UG about the input. PS: What ever the first 10 KS valence orbitals are ??? You have bands, so which k-point Am 08.06.2018 um 11:17 schrieb Bon, Marta: Dear Wien2K users and developers, If I want to plot the first 10 KS valence orbitals of a system, what should I do? Are they automatically written in some of the output files? I have seen there is lcore for the core states. Is there something similar for plotting the valence ones? Thank you very much. Best Marta ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] NaN output in lapw3 17.1
A bit strange, but it seems it can happen for certain cases. a) I don't think there was any code change in lapw3 between 13 and 17 (there was a bug fix between 12 and 13). b) Therefore my expectations are that this is due to a different compiler ?? and in the older version all variables were initialized to zero, while they are not with the new compilation. c) Clearly, it may happen that rhouse(kp) was not assigned, because there is a jump out of the loop to label 360, which would leave the last rhouse(nuse) uninitialized. d) I would, however, suggest a different fix, because in case there was no jump out (I don't know if it can happen, but anyway), you would miss the last contribution (probably very small anyway). Instead, put rhouse=0.d0right after the allocate statement. Thanks for the report and the analysis. On 06/01/2018 03:40 PM, Georg Eickerling wrote: Dear WIEN users, I found a possible issue with lapw3 in WIEN 17.1. The bottom line is, that in some cases lapw3 from 17.1 instead of values for Fs produces this in the output: My debugging results: == I found that the problem is triggered when the trimming of the INDMAX values happens in fourir.frc starting from line 170. In my particular case, INDMAX = 36353 this gets trimmed down to nuse = 21889 However, the last value for rhouse(NUSE) I saw created in line 195 rhouse(NUSE)=RHOK(IIZ)/INST(IIZ)*TAUK(KP) was NUSErhouse(NUSE) 21888 -1.357441708557500E-010 so that later DO 35 KP=1,NUSE F=F+RHOUSE(KP)*U 35ENDDO yields NaN, because RHOUSE(21889) is missing. On the other hand, in line 175 I see allocate(rhouse(INDMAX)) so I assume the array is initialized large enough and lapw3 can read "something" from it for the N+1 element? I.e., for my diamond case, the according numbers are indmax 2229 nuse 1105 the last rhouse created in 195: NUSErhouse(NUSE) 1104 7.02105129166E-010 so that in this case (by conincidence?): rhouse(nuse) = 0.000E+000 and the case works. The fix for me up to now was a DO 35 KP=1,NUSE-1 to make it work for my original case with 17.1. Any thoughts on this from the experts? best regards, Georg Eickerling ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Dense mesh calculation
It seems that case.energy files (energyup/dn, energysoup) are not printed when using SUPWF option. Is that correct? Do I need to read eigenvalues from case.output files? Yes. I have another question: Can I limit the energy range when calculating bands for dense k-point mesh (e.g. only get eigenvalues near the Fermi level)? Will it increase the speed per k-point? Try it out for a few k-points. There is a substantial difference when using all eigenvalues against the commonly used 10-20 percent, but the improvement is probably small when reducing it "a bit". Definitely, some steps in the diagonalization are independent on the number of eigenvalues. Regards, Lukasz On 5/15/2018 10:55 AM, Peter Blaha wrote: You can avoid the vector file by an option in case.in1. See UG On 05/15/2018 09:58 AM, Lukasz Plucinski wrote: Dear All, Could you let me know how to avoid saving huge vector files during dense mesh calculations? I am trying to do this for spin-polarized+SOC calculations. Perhaps someone could share a script that would only save eigenvalues? Best, Lukasz ___ 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 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] some queries from 2Doptimization
7.6387, 24.7964, 5.7605, -197507.048792 4. In the link (provided below) for 2Doptimization, it is mentioned for clmextrapol_lapw that "Convert it to #clmextrapol_lapw for SP case" As my case is AFM and I did not follow this instruction, how it may influence mine optimizes lattice parameters? http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf <http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf> It would be nice for me if I get inlined reply. Kind regards Bhamu ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
RCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus .theochem.tuwien.ac.at/index.html ___ 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.th eochem.tuwien.ac.at/index.html ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Convergence of magnetic moment
-0.00013 is "zero" ! Much more important: is k-mesh and RKMAX fully converged ! It is converged only if NOTHING changes when you increase them. A permanent small neg or positive MM could hint to "problems" of the BZ integration: better k-mesh, unshifted mesh, change from TETRA to TEMP with small e-temp On 05/23/2018 03:40 PM, Rui Costa wrote: Dear wien2k users, Can I converge simulations to the last decimal place in the magnetic moments? Or do the numerical errors stop me from achieving such accuracy? For example, I have made a calculation with -cc 0.000 001 but i get: :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00013 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00014 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00015 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00017 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00018 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00019 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00021 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00024 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00026 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00028 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00030 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00032 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00034 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00035 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00039 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00059 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00094 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00108 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00106 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00040 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00010 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00014 From the evolution I would say that it is converged to the second last but I really be sure that the magnetization is converged to the last decimal place. So my next step would be to run the simulation with -cc 0.000 000 1 until I achieve a smooth convergence. Additionally, is it possible to display more decimal places in the .scf file? Best regards, Rui Costa. ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Structure optimization
- How can I lock some atoms in position during structure optimization? In case.inM put the 1.0 values of x,y and/or z of the corresponding atom (line) to 0.0. It works well. We do it all the time Best, Lukasz -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] mini with constraints?
I have not used them for a couple of years now, but they should of course work using min_lapw. They are not yet implemented in run -min Am 18.05.2018 um 22:56 schrieb Laurence Marks: Dear All, Has anyone used extensively the constraint options in mini (I have not, and did not write it). I am not 100% certain that it will always work. -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu <http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Problems when trying to plot E vs c/a
partment of Chemical and Biological Engineering,
University at Buffalo, The State University of New York.
511 Furnas Hall
Buffalo, NY 14260-4200
716-645-1186 (office)
716-239-8543 (cell)
E-mail: sabry...@buffalo.edu<mailto:sabry...@buffalo.edu>
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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--
#!/bin/csh -f
# interface for plotting E vs. c/a curves
# data is generated with: optimize and "Analyze multiple SCF Files"
#
unalias rm
echo ""
echo ""
echo ""
echo "# #"
echo "#E - PLOT #"
echo "#Extension by Morteza Jamal#"
echo "# (2014) #"
echo ""
echo ""
echo ""
set tmp = tmp
set tmp2 = tmp2
set print = eplot.ps
unset type
unset analysis
unset terminal
unset savestring
set file= `pwd`
set file= $file:t
#set file=(`ls *.analysis`)
#set file= $file[1]:r
unset help
while ($#argv)
switch ($1)
case -h:
set help
shift; breaksw
case -t:
shift
set type = $1
shift; breaksw
case -p:
#shift
set terminal = png
shift; breaksw
case -f:
shift; set file = $1
shift; breaksw
case -a:
shift; set analysis;set savestring="$1"
if( "$savestring" == " ") set savestring
#grepline :ene "$string" 1 > $file.analysis
#grepline :vol "$string" 1 >> $file.analysis
shift; breaksw
default:
shift; breaksw
endsw
end
if ($?help) goto help
if !($?type) then
settype: #added
30|08|16, RUH
echo 'type "boa" for b/a or'
echo ' "coa" for c/a or'
echo ' "vol" for volume curve '
set type=$<
if ( $type == '' ) then #added
30|08|16, RUH
goto settype
else if ( $type != 'vol' && $type != 'coa' && $type != 'boa' ) then
goto settype
endif#end
addition
#if !($?type) then
#echo 'type "boa" for b/a or'
#echo ' "coa" for c/a or'
#echo ' "vol" for volume curve '
#set type=$<
endif
if($?analysis) then
set string="*${type}*${savestring}.scf";set savestring="${type}_$savestring"
grepline :ene "$string" 1 > $file.analysis
grepline :vol "$string" 1 >> $file.analysis
endif
if !(-e $file.analysis) goto error
if($?savestring) then
set print=$file.eplot_$savestring.ps
endif
if ( $type == 'vol' ) then
# set ene=`grepline_lapw :ene '*.scf' 1 | cut -f2 -d=`
# set vol=`grepline_lapw :vol '*.scf' 1 | cut -f2 -d=`
#echo $ene
#echo $vol
# set i=4
#touch $file.vol
#rm $file.vol
#loop:
# echo $vol[$i] $ene[$i] >>$file.vol
# @ i ++
#if ( $i <= $#ene ) goto loop
set ene=`grep :ENE $file.analysis | cut -f2 -d=`
set vol=`grep :VOL $file.analysis | cut -f2 -d=`
if (-e $file.vol) rm $file.vol
set i = 0
loop:
echo $vol[$i] $ene[$i] >>$file.vol
@ i ++
if ( $i <= $#ene ) goto loop
#bulk <$file.vol
x eosfit -f $file
cat $file.outputeos
echo " The above output is also in $file.outputeos"
echo " "
echo " Murnaghan-data are in $file.eosfit"
echo " Birch-Murnaghan-data are in $file.eosfitb"
echo " Vinet-Rose-data are in $file.eosfitv"
echo " Poirier-Tarantola-data are in $file.eosfitp"
echo " "
echo ' Plot Murnaghan,Birch-Murnaghan, Vinet-Rose or Poirier-Tarantola fit:
[M/b/v/p]" '
set fit=$<
echo "You may want to print $file.outputeos"
switch ($fit)
case [P,p]:
set murna=`grep V0, $file.outputeos | grep -v \* |tail -1`
set plotfile=$file.eosfitp
breaksw
case [V,v]:
set murna=`grep V0, $file.outputeos | grep -v \* |tail -2|head -1`
set plotfile=$file.eosfitv
breaksw
case [B,b]:
set murna=`gre
Re: [Wien] error in symmetry step (not seen by sgroup)
Probably the same change should be made there. One problem: It could be that for some weired structures this lower tol value leads to other problems On 05/17/2018 10:59 AM, Gavin Abo wrote: In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay or does the same change need to be made too? Thanks in advance. On 5/15/2018 11:43 AM, Peter Blaha wrote: Of course the error occurs always, also when running x symmetry. In init_lapw in batch mode, the error is catched automatically and init stops, while in the step-by-step initialization you are supposed to examine case.outputs by yourself and find the problem on your own. Just check the case.outputs file. The problem is that this site has "almost" C3v symmetry and not only C3i. The mirror planes and C2 operations are only slightly invalid and the test in symmetry was not accurate enough. Edit symmetry.f in SRC_symmetry and search for "tol". Change the value of tol from 1.d-3 to 1.d-4: tol=1.e-3 --> tol=1.e-4 and recompile. Thanks for reporting the problem. ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Quantization axis for orbitals
Is there an easy way to set the quantization axis for orbitals? I have a feeling that by default it follows the x-y-z defined in the case.struct, so for example DZ2 orbital is along z-axis. This is not true in general, but the axis system can be different for every atom and follows the "local rotation matrix" (check case.outputs for a better understanding how the axis are related to the crystal axis system). For a more flexible analysis, you can use the "qtl" program, where you can rotate the coordinate system in an arbitrary way and get partial charges (and the partial DOS) in the desired coordinate system. Related to this: I remember that there was a way to get orbitals according to magnetic quantum number, but is there a way to combine this with defining the quantization axis? I think it's natural that orbitals split according to magnetic quantum number, so it would be nice to have the option to have them along the magnetization axis defined in initso... Any suggestion on quick solutions would be helpful. Best, Lukasz ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] error in symmetry step (not seen by sgroup)
ttp-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=9sFYvMHWQPxxlBbFjX6aqVekcH0IspjZ-VNidVjyZqI=n6NCHyy6hmQyqWUCeF9VzdK104aqjmSqxgxVO_Ip_5M=> -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu <http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent <http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Dense mesh calculation
You can avoid the vector file by an option in case.in1. See UG On 05/15/2018 09:58 AM, Lukasz Plucinski wrote: Dear All, Could you let me know how to avoid saving huge vector files during dense mesh calculations? I am trying to do this for spin-polarized+SOC calculations. Perhaps someone could share a script that would only save eigenvalues? Best, Lukasz ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Wien2k workshop
Dear wien2k users, This is a reminder about our wien2k workshop 2018 in Boston. The registration fee will be increased after May 15th, so if you plan to participate, I suggest you register immediately. 25th WIEN2k-workshop Boston College, Boston, US, 12-16.June 2018 (For more details and registration visit http://bc.edu/wien2k ) The 25th international WIEN2k workshop is a hands-on tutorial approach to teach band structure calculations using WIEN2k, one of the most popular (and one of the most accurate) DFT packages, to graduate students and researchers from industry and academia. The Workshop is aimed to both, theorists and experimentalists, because many experiments require theoretical support or interpretations. The only pre-requisite is to have a basic knowledge of solid state physics and chemistry. It is planned as a four-day event and will present introductory lectures and recent developments of electronic-structure theory in materials science, solid-state physics, and computational chemistry: - The APW-lo band structure method - Basic and advanced DFT - Optical properties, core level spectroscopy, GW and BSE - Magnetism and relativistic effects - Structural model building (surfaces, supercells) and optimization - Wannier fuctions and polarization (Berry phases) - Hyperfine interactions (NMR, Mössbauer) At least half of the time will be devoted for hands-on exercises to satisfy the beginners and give them an easy start, while more advanced users can seek advise on their own problems and discuss with the developers of the WIEN2k package from the Technical University of Vienna. Participants can present a poster of their accomplished or planned research and have a great opportunity to get familiar with a powerful package like WIEN2k. Boston College is proud to organize this WIEN2k workshop from June 12 to 16, 2018 and welcomes all participants. Fazel Tafti Boston College, USA Web: www.fazeltafti.com -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] About the second harmonic generation within wien2k
No, wien2k does not support the nlo code. It turned out to be not reliable in terms of k-mesh, ... and we stopped the development. PS: At that time we also compared to Sharmas code, but they had to use huge broadenings to get converged results, which in my opinion also was not reliable. But maybe this has changed by now. On 04/27/2018 04:35 AM, Qiaoling Xu wrote: *Dear all,* *I am using wien version 17.1 to calculate the second harmonic generation (SHG) with the guidance of the 9th WIEN Workshop about **“NLO within WIEN2k”in 2003. I do not know how to use the “new”modules of nlo_core, nol_tet, and nlo_KK and not found these modules in the manual. I would like to gently ask the computational details about how to calculate the SHG using the wien2k.* *Best,* *Q. Xu* ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] O2 in triplet state?
et rmt of A then it comes 1.43. If I set rmt of A 1.43 in bulk system (ABO3) then it does not work because rmt of B will make the issue. and for bulk A and B we need to keep the same rmt as we fix in bulk system having rmt of O 1.1. Again rmt of B and O in BO2 is 2.07 and 1.78. It again seems problematic if I set rmt of O at 1.1. So the question arises: How to keep consistency in rmt of ABO3, AB, BO2, O2, O, A, B? If I take rmt of O_atom as ~1.75 then I can set consistent rmt in all case except in O2_mol. Could you please make any comment, please? With kind regards Chin S. ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] the difference of the total energy is about 10 eV using wien16.1 and wien17.1
Something must have been gone very wrong in the FM case. 10 eV is an enormous difference. Even the difference between magnetic states (FM,AFM) should be on the mRy level. Compare the energies of the AFM and FM calculations. They should be "similar" and then you know which of the FM calculations is ok. On 04/25/2018 06:05 PM, Kefeng wang wrote: Dear all, I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for CoAs. It turns out that the difference of the total energy is about 10 eV. In both calculations, I used the same struct file as following: CoAs P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma MODE OF CALC=RELA unit=ang 9.988151 6.595147 11.101390 90.00 90.00 90.00 ATOM -1: X=0.4980 Y=0.2500 Z=0.2003 MULT= 4 ISPLIT= 8 -1: X=0.0020 Y=0.7500 Z=0.7003 -1: X=0.5020 Y=0.7500 Z=0.7997 -1: X=0.9980 Y=0.2500 Z=0.2997 Co1 NPT= 781 R0=0.5000 RMT= 2.24 Z: 27.0 LOCAL ROT MATRIX: 0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -2: X=0.3004 Y=0.2500 Z=0.5867 MULT= 4 ISPLIT= 8 -2: X=0.1996 Y=0.7500 Z=0.0867 -2: X=0.6996 Y=0.7500 Z=0.4133 -2: X=0.8004 Y=0.2500 Z=0.9133 As1 NPT= 781 R0=0.5000 RMT= 2.13 Z: 33.0 LOCAL ROT MATRIX: 0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0.5000 0-1 0 0. 0 0 1 0.5000 2 -1 0 0 0. 0 1 0 0.5000 0 0-1 0. 3 1 0 0 0.5000 0-1 0 0.5000 0 0-1 0.5000 4 -1 0 0 0. 0-1 0 0. 0 0-1 0. 5 1 0 0 0.5000 0 1 0 0. 0 0-1 0.5000 6 1 0 0 0. 0-1 0 0.5000 0 0 1 0. 7 -1 0 0 0.5000 0 1 0 0.5000 0 0 1 0.5000 8 The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV. However, the difference of the total energy of theAFM+U calculations for CoAs Wien16.1 and Wien17.1 is almost zero. I felt very confused. Did anyone meet this kind of problem? Thanks a lot! Best, K. Wang ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
I just did a crude calculation with only 1 k-point. initso (with all defaults only) and then run -i 1 -so No problem. Somewhere these eigenvalues at -7 and more Ry must come from. The scf1 (output1 files show as expected the lowest eigenvalues around -4 Ry originating from Cd-4p states. Your outputso files show for ALL k-points eigenvalues starting at -9 Ry ?? Mine don't do this, but as expected they split into -4.4 and -3.9 (3/2 - 1/2 splitting like in the free atom. --- I suggest you try again from scratch. On 04/24/2018 10:32 AM, Md. Fhokrul Islam wrote: Hi Prof Blaha, I tried by removing RLOs from As but I still get the same semicore error in the 1st scf cycle. I have done many calculations with GaAs before with RLOs for As but I didn't have any problem. I also tried with different Rmt, and even a different Cd3As2 structure, but I still get the same error. Is there any other parameter I should change? Thanks, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> *Sent:* Monday, April 23, 2018 8:57 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation Remove the RLOs from As. There are no semicore As-p states. -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] O2 in triplet state?
I do not find much sense in the data you sent ??? When you want to calculate the O2 binding energies, the RMTs and RKmax values of O and O2 need to be IDENTICAL. And yes, break a bit the symmetry (use slightly different a,b,c) to get the lowest energy for atoms according to Hunds rule. - If you want to calculate cohesive/formation energies, you must use identical RMTs and "equivalent RKmax". So for a Me_xO_y compound, you would first optimize the structure. Optimization in genergal involves lattice parameter (at least voluem) AND internal positions (forces). Then you need to calculate the O2 energy and the Me (typical this is the metallic phase of this element, like bcc Fe or fcc Al,...). To do so, you need to use a small RMT for O2 because of the samll bond length. Optimize the O2-distance eg. with 1 k-point and RMT 1.2 and RKMAX 5.5. Then repeat your Me-O compound (in the relaxed minimum structure) with this same O-RMT (1.2) and also RKmax=5.5 (but a good k-mesh). Finally do the Me phase (with the same Me-RMT as in your compound) and a RKmax= 5.5 / 1.2 * RMT(Me) ! Form the energy difference to find the cohesive energy. Now repeat the O2, MeO and Me calculations, where you increase RKmax from 5.5 to eg. 6.0. Form again the difference. If it is stable, you are done, if not, increase RKMax again (6.6 or 7, depends also on your Me and compound) until you get a stable cohesive energy. PS: When increasing RKmax, check the forces on the atoms if they remain small (usually they do unless you started much too small). Am 23.04.2018 um 12:14 schrieb chin Sabsu: Dear Sir, I am thankful for the confirmation of the state of O2 molecule. I am tried to reproduce some results for oxygen deficient system but I see from my data that my system is not stable. I started from the given lattice parameters, exact functionals,(GGA, as suggested in the paper) rmt k-mesh etc. The authors did not mention anything about how they have calculated the formation energy and atomization energy. In my previous post your reply with some notes, I followed the same data to simulate ground state energy of O2 and O but still am not getting the reasonable results. As I used data for O2 from FAQ and also tried according to the information given in the literature paper. I see there should not be any issue in calculating the O2 energy. My doubt is somewhere in the calculation of O (-sp) with below data: Title F LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=bohr 28.345900 28.345900 28.345900 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 O NPT= 781 R0=0.0001 RMT= 1.65000 Z: 8.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS and O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N END of input (instgen_lapw) below are data from O2 and O-atom with GGA O_atom_rmt_1.75_rkmax_7 -149.86322972 O_atom_rmt_1.1_rmkax_5.5-150.0869798 O2_mol_bondlength_1.21_rkmax_5.5-300.1077091 [O2_mol_1.21]\2 -150.05385455 O3_mol_1.21 -450.16156365 O2_mol_bondlength_1.219_rkmax_4.6 -299.95534741 [O2_mol_1.219]\2-149.977673705 O3_mol_1.219-449.933021115 In his previous post in response of my query, Prof. Alay advice about calculating the ground state energy of O-atom by considering O atom cell as orthorhombic to avoid any issue occurring from the occupancy of P-states of O-atom. His statement is quoted below: "Computing the atomic energies of atoms like N and P in an FCC cell is ok, however for O atom the high symmetry of the FCC cell results in 1/3 occupancies (for the 4th p electron of O) in the spin down case. Only using a lower symmetry cell (orthorhombic) for O atom eliminates this issue." Could you please advise me whether my above data looks good or not. If I have to follow the suggestion advanced by Prof. Alay, then how to make an Orthorhombic cell for O-atom? I have done three calculations for three materials but I am not getting the atomization and formation energy of O2 while the author reported similar statements in his papers. Please help me to simulate the ground state energy of O2 and O taking care of occupancy of P orbitals. Please let me know what additional information I can provide. thank you very much for a big help. Chin S. On Monday, 23 April, 2018, 10:32:22 AM IST, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: This is the configuration for a spin-polarized O atom. And yes, this starting configuration will lead to the triplet state of O2 (when you perform spin-polarized calculations.) Am 22.04.2018 um 08:16 schrieb chin Sabsu: > D
Re: [Wien] AFM calculations
Because for cohesive energies you need the ground state energies of the atoms/molecules involved. And the ground state of O2 has 2 unpaired electrons, i.e. it requeres a spin polarized calculation. Test it yourself: Do a spin and non-spinpolarized calculationfor O2 (in 2 directories) with otherwise identical parameters. Which energy is lower ? Am 24.04.2018 um 05:19 schrieb Lawal Mohammed: Dear Prof. Peter, Thanks a lot for the explanation. I have another question in this regard. Please why do we have to do spin-polarized calculation for O2 *(or for non-closed shell elements)* as mentioned in the FAQ page under *Calculations of cohesive or formation energies <http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive_energies.html>*? Thanks very much for your time. Kind regards. */Lawal /* On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: Without SO: You can either use runafm (if you can figure out the correct symmetry operation which transforms spin-up into spin-dn atoms) OR runsp_lapw (takes twice as much cpu time, but is "simpler"). With SO you must use runsp. runafm does not support spin-orbit. Am 20.04.2018 um 13:24 schrieb Lawal Mohammed: > Dear respected Developers and Users, > > I am trying to understand how to do AFM calculations with SO. I read > section 4.5.4 of the UG and check some threads in the wien list. > > The way I understand it, one can choose either of the two options. > > 1-run runsp_lapw and then do scf with SO > > OR > > 2-runafm_lapw and then do SO > > I may probably be wrong. I want to test run with Fe2O3. > > Any advice is highly appreciated. > > Regards > > */Lawal > /* > > > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at <mailto: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 > -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto: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 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
Remove the RLOs from As. There are no semicore As-p states. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] AFM calculations
Without SO: You can either use runafm (if you can figure out the correct symmetry operation which transforms spin-up into spin-dn atoms) OR runsp_lapw (takes twice as much cpu time, but is "simpler"). With SO you must use runsp. runafm does not support spin-orbit. Am 20.04.2018 um 13:24 schrieb Lawal Mohammed: Dear respected Developers and Users, I am trying to understand how to do AFM calculations with SO. I read section 4.5.4 of the UG and check some threads in the wien list. The way I understand it, one can choose either of the two options. 1-run runsp_lapw and then do scf with SO OR 2-runafm_lapw and then do SO I may probably be wrong. I want to test run with Fe2O3. Any advice is highly appreciated. Regards */Lawal /* ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] O2 in triplet state?
This is the configuration for a spin-polarized O atom. And yes, this starting configuration will lead to the triplet state of O2 (when you perform spin-polarized calculations.) Am 22.04.2018 um 08:16 schrieb chin Sabsu: Dear Users, Could you please advice me whether below *.inst form O2 in triplet state? three e- in dn and one e- in up state? O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N END of input (instgen_lapw) Thanks and best regards, Chin S. ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K
Of course using runsp or runsp_c you will get different solutions. The 4f systems are very difficult to describe and GGA but also GGA+U or hybrid-DFT are only crude approximations (another one would be to put a certain number of 4f electrons into the core ). So we cannot get "THE correct solution", and not even a solution close to the correct one unambigously, but have to search for different solutions (eg. a magnetic one and a non-magnetic one) and then decide in a comparison with experiment, which one we should take. This sounds "horrible", but basically this is the status of DFT for 4f systems. On 04/19/2018 12:25 PM, Anup Shakya wrote: Dear Prof. Blaha, Thank you very much for the reply. Yes I could see that the occupancy in spin up case is 3 and for spin down is 3. After that as suggested by you I did x lapwdm -up -so and x lapwdm -dn -so Then I checked the case.scfdmup file and I could find the information about the occupancy of f electrons in spin up as well as spin down which is more clear than case.dmatup/dn file. :ORB001: ORBITAL MOMENT: 0.0 0.0 0.0 PROJECTION ON M 0.0 :SPI001: SPIN MOMENT: 0.0 0.0 0.0 PROJECTION ON M 0.0 After that I performed runsp -orb -p as suggested in previous posts. But since I wanted to perform non-magnetic calculations. So using this command is fine or should I use runsp_c -orb -p?? I performed runsp -orb -p and then afterwards checked the case.scfdmup and case.scfdmdn files which have changed as shown below: case.scfdmup Density matrix UPUP block, real part. L= 3 0.56681 0.0 0.0 0.0 0.42473 0.0 0.0 0.0 0.00461 0.0 0.0 0.0 -0.00185 0.0 0.0 0.0 0.32262 0.0 0.0 0.0 0.42473 0.0 0.0 0.0 0.96033 0.0 0.0 0.0 0.42473 0.0 0.0 0.0 0.32262 0.0 0.0 0.0 -0.00185 0.0 0.0 0.0 0.00461 0.0 0.0 0.0 0.42473 0.0 0.0 0.0 0.56681 case.scfdmdn Density matrix UPUP block, real part. L= 3 0.61086 0.0 0.0 0.0 0.46143 0.0 0.0 0.0 0.00462 0.0 0.0 0.0 -0.00193 0.0 0.0 0.0 0.35289 0.0 0.0 0.0 0.46143 0.0 0.0 0.0 0.96012 0.0 0.0 0.0 0.46143 0.0 0.0 0.0 0.35289 0.0 0.0 0.0 -0.00193 0.0 0.0 0.0 0.00462 0.0 0.0 0.0 0.46143 0.0 0.0 0.0 0.61086 Now, since the occupancy has changed. What should I do? Any suggestions would be of great help to me. Anup Pradhan Sakhya (Ph.D.) ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
I am not sure if the problem is with lapwso. All the output files from lapw1 and lapwso (case.scf1, case.scfso) look ok to me. The scf files look "ok", but you need to check the output1* and outputso* files. lapw2 detects that the first eigenvalue on all the k-points has a large spread, i.e. they vary from -9 to -7 Ry. This is unphysical (such a deep semicore state MUST NOT vary in energy by more than a few mRy) for the different k-points and therefore lapw2 stops with an error messge, but the error must happened already before. Check if such a variation already occurs in output1 or only in outputso. Of course, these problems could also come from non-optimal sphere radii (with approximate linear dependency), bad energy parameters, a bad potential, But case.scf2 files have only these lines: -- case.scf2up TEMP.-SMEARING WITH 0.00500 Ry -S / Kb = -5.64060904 -(T*S)/2 = -0.00705076 Chem Pot = 0.25857200 Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -9.849452 -7.837911 1. It is bit confusing for me that I am encountering this problem only for this system. As I mentioned in my previous message, I have worked with different systems with spin-orbit coupling (some supercells containingmore than 250 atoms) but I didn't have problem with this version of intel. Thanks, Fhokrul *From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gs...@crimson.ua.edu> *Sent:* Thursday, April 19, 2018 2:55 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation Thanks, for the reply. I am using intel 2016. I did apply the patch get_nloat.patch in SRC_lapwso but I still have the same problem. Which 2016 ifort? I haven't used Update 3 (16.0.3.210) but that version seemed particularly bad in mailing list posts probably because of the unformatted file I/O bug [ https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3 ]. Every so often it happens to me that I think I recompiled a change to the code, but I make as mistake and the change doesn't get compiled into the executable. Though, maybe this doesn't happen to you. When I get paranoid about that, I remove the existing executable and .o files using 'make clean'. In this case for example: username@computername:~/Desktop$ cd $WIENROOT username@computername:~/WIEN2k$ ls -l lapwso -rwxrwxr-x 1 username username 1533555 Apr 18 20:06 lapwso username@computername:~/WIEN2k$ rm lapwso username@computername:~/WIEN2k$ cd SRC_lapwso username@computername:~/WIEN2k/SRC_lapwso$ make clean rm -f *.o _tmp_.* *.P .real .complex .sequential .parallel *.mod username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f -rw-rw-r-- 1 username username 682 Apr 2 2014 get_nloat.f username@computername:~/WIEN2k/SRC_lapwso$ wget https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/get_nloat.patch ... username@computername:~/WIEN2k/SRC_lapwso$ patch -b get_nloat.f get_nloat.patch patching file get_nloat.f username@computername:~/WIEN2k/SRC_lapwso$ ls -l get_nloat.f -rw-rw-r-- 1 username username 1782 Apr 18 20:12 get_nloat.f <- Notice how the get_nloat.f file changes from 682 to1782 after the patch username@computername:~/WIEN2k/SRC_lapwso$ cd .. username@computername:~/WIEN2k$ ./siteconfig ... Selection: R ... *** * Compile/Recompile programs * *** A Compile all programs S Select program Q Quit Selection: S Which program to recompile? lapwso ... Compile time errors (if any) were: Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. Press RETURN to continue ... username@computername:~/WIEN2k$ ls -l lapwso -rwxrwxr-x 1 username username 1520752 Apr 18 20:16 lapwso <- Notice how the lapwso file size decreases from 1533555 to 1520752. However, file sizes for the executable generated by the compiler specifically for your system might be of different sizes. ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX:
Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
What version of ifort compiler are you using ? With new versions (from 2016 on ?) you need to apply the patch for lapwso discussed in the mailing list a couple of times. On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote: Dear Wien2k users, I am trying to run a bandstructure calculation of Cd3As2 semi-metal with spin-orbit coupling. It works fine without spin-orbit coupling (SOC) but I get the following error wen I turn on SOC . LAPW2: semicore band-ranges too large cp: cannot stat \u2018.in.tmp\u2019: No such file or directory LAPW2: semicore band-ranges too large (standard_in) 1: syntax error (standard_in) 1: syntax error . . In the mailing list I saw some discussion about 'LAPW2: semicore band-ranges too large error' but those seem to be related to the choice of Rmt or RKmax. But in my case I am using Rmt=2.2 for all atoms and RKmax=7. The output files from both lapw1 and lapwso looks ok but it crashes at lapw2. Since it works fine without SOC, I am not sure what parameter I should change for SOC calculation. I would appreciate any suggestion to fix the problem. Thanks, Fhokrul ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K
eus.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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Non-magnetic GGA+U+SOC calculations for Sm in Sm2+ valence state in Wien2K
I guess the problem is in the"nonmagnetic" calculations. When using GGA+U you MUST use a spin-polarized setup, i.e. use init_lapw -sp However, you can start with non-spinpolarized atoms (instgen -nm before init_lapw) and also restrict the scf cycle to have zero magnetizations using: runsp_c_lapw -orb -so PS: Did you change case.inorb and indmc for f-electrons ? PPS: When editing the dmatup/dn files, be sure you don't destroy them (adding lines, ) On 04/17/2018 02:35 PM, Anup Shakya wrote: Dear All, At first I have performed nonmagnetic GGA+U+SOC calculations for a Sm based system using Wien2k. The energy cut off was set at -6 Ry and the Sm 4f states were included in the calculations. But when I look at the case.dmatup/dn files I can see that there are no Sm 4f electrons either in the spin up/spin down case. I am not able to understand this. Why there is no Sm 4f electron in both the case.dmatup/dn file. Is it because I have performed non-magnetic GGA+U+SO calculations?? Actually I want to perform calculations for Sm in Sm 2+ state in Wien 2k. I have followed some posts which were already there in the mailing list and then tried changing the occupation in case.dmatup/dn file according to what I needed for a Sm2+ valency. I changed the values in case.dmatup files and put 0.989 for ml = -3 -2 -1 0 1 2 (though I am not sure in which term I should change the occupancy as there are 14 terms, but then I checked the following post https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html> and then put the occupancy at 1st term for ml=-3, 3rd term form ml =-2, 5th term for ml= -1, 7th term for ml= -1, 9th term for ml =1, 11th term for ml =2 and the 13th term for ml =3 is kept as 0 to make Sm 4f 6 electrons (Sm2+) occupied in spin up. Is it correct to get Sm2+ state??. I have not changed anything in case.dmatdn file. But then when I run x orb-up as suggested by Prof. Blaha https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07647.html <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07647.html> I get the following error. forrtl: severe (64): input conversion error, unit 10, file /media/storage1/smbfirstorbthensonsic1/smborbso/smborbso.dmatup Image PC Routine Line Source orb 004A073A Unknown Unknown Unknown orb 0049F236 Unknown Unknown Unknown orb 004532E0 Unknown Unknown Unknown orb 0041B91F Unknown Unknown Unknown orb 0041AE27 Unknown Unknown Unknown orb 004375FE Unknown Unknown Unknown orb 00434DF8 Unknown Unknown Unknown orb 0040A91D init_ 321 init.f orb 00402C01 MAIN__ 103 main.f orb 004025EC Unknown Unknown Unknown libc.so.6 148115031830 Unknown Unknown Unknown orb 004024D9 Unknown Unknown Unknown 0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w error: command /home/kbmaiti/wien2k/orb uporb.def failed There are some discussions for spin polarized calculations but I could not find a single discussion for changing the occupancy in the case of non magnetic GGA+U+SO calculations. I would be very grateful if anyone could help me to perform nonmagnetic GGA+U+SO calculations using Sm2+ valency in Wien2k. Looking forward for some help. Sincerely, Anup Pradhan Sakhya, Ph.D ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] LAPW2 error with spin orbit coupling
ISPLIT= 8
-45: X=0.3000 Y=0.9000 Z=0.06708528
Sr1 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -46: X=0.7000 Y=0.1000 Z=0.33542639
MULT= 2 ISPLIT= 8
-46: X=0.3000 Y=0.9000 Z=0.33542639
Sr2 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -47: X=0.9000 Y=0.7000 Z=0.06708528
MULT= 2 ISPLIT= 8
-47: X=0.1000 Y=0.3000 Z=0.06708528
Sr3 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -48: X=0.9000 Y=0.7000 Z=0.33542639
MULT= 2 ISPLIT= 8
-48: X=0.1000 Y=0.3000 Z=0.33542639
Sr4 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -49: X=0.5000 Y=0.5000 Z=0.06708528
MULT= 1 ISPLIT= 8
Sr5 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -50: X=0.5000 Y=0.5000 Z=0.33542639
MULT= 1 ISPLIT= 8
Sr6 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -51: X=0.7000 Y=0.1000 Z=0.20125583
MULT= 2 ISPLIT= 8
-51: X=0.3000 Y=0.9000 Z=0.20125583
Sr7 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -52: X=0.9000 Y=0.7000 Z=0.20125583
MULT= 2 ISPLIT= 8
-52: X=0.1000 Y=0.3000 Z=0.20125583
Sr8 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -53: X=0.5000 Y=0.5000 Z=0.20125583
MULT= 1 ISPLIT= 8
Sr9 NPT= 781 R0=.1 RMT= 2.5 Z: 38.0
LOCAL ROT MATRIX: 1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.
0 1 0 0.
0 0 1 0.
1 A 1 so. oper. type orig. index
-1 0 0 0.
0-1 0 0.
0 0 1 0.
2 A 2
~
Many Thanks in advance!
Matt Redell
Graduate Assistant
Binghamton University Dept. of Phys.
___
Wien mailing list
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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
--
P.Blaha
------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--
subroutine get_nloat(lomax,nat,nloat)
integeri,l,k,ios
real*8, allocatable :: elo(:,:)
integer, allocatable :: LOCHECK(:,:)
nloat=0
!!allocate (elo(0:lomax,1:nloat))
allocate(LOCHECK(0:lomax,1:nat))
LOCHECK=0
!-b-reading case.in1 file--
read(4,*,iostat=ios)
if (ios.ne.0) then
if (myid.eq.0) write(6,*) "Something wrong with case.in1 file"
CALL OUTERR('LAPWSO','Something wrong with case.in1 file')
stop 'case.in1 not present'
endif
read(4,*)
do J=1,nat
READ (4,*) EI, NLR,iapw
do I=1,NLR
READ (4,5000) L, EI, DE, EMAIN, iapw
if(l.gt.lomax) then
if (myid.eq.0) write(6,*) "lomax=",lomax," in modules.F too small for l=",l
CALL OUTERR('LAPWSO','lomax too small in modules.F')
STOP 'lomax too small'
endif
LOCHECK(L,J)=LOCHECK(L,J)+
Re: [Wien] Symmetry points in band structure
There are two solutions to the problem: i) Do the original heusler compound in the supercell. (Change the substituted atom back to the original, but label it with a number (Al1 or Si1), so that the symmetry remain low. ii) Use fold2back, see unsupported software goodies at our home page. Am 12.04.2018 um 16:56 schrieb Seyyed Mojtaba Alavi Sadr: Hi, I want to plot the band structure of Co(2) Ti Al(x) Si(1-x) compounds with x=0, 0.25, 0.5 (Full-heusler compounds). The space group of parent compound, i.e. x=0, is Fm_3m(#225). To simulate compounds with x=0.25 and x=0.5 from the parent compound with x=0, the supercell program was used. Then the x-sgroup program chose space group Pm-3m(#221) for x=0.25 and P4/mmm(#123) for 0.5. Everything is ok to this stage. Now, I want to compare the band structure of above compounds. So I need to have band structure of them along a set of specific symmetry directions, for example: R – gamma – X – M – gamma. So I have to choose these points manually by XCrysden. But some points are not common in compound with x=0, 0.25, 0.5 as there are not some points in all of understudied compounds (for example: I could not find "R" point in compound with x=0). Could you please help me to solve this problem? Thank you -- -- *Seyyed Mojtaba AlaviSadr* //Assistant professor of condensed matter physics /(//Head of Basic Sciences Dept.)// Department of Basic Sciences, Birjand University of Technology // //Tel.: +98 56 32391298/ ___ 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 -- ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] Magnetization axis, SOC, and rotation
I'm not completely sure either without looking into the code. But from what I remember, the vector (x,y,z) is converted into theta and phi angles (printed in some scf or outputso file) and this is what is actually used for rotation. Regards On 04/06/2018 01:54 PM, Leandro Salemi wrote: Dear WIEN2K users and developers, I have a question regarding the magnetization direction in SOC calculations. For a general magnetization axis, the Sz component is defined to be along this axis. But then, along which direction are laying Sx and Sy ( I know that their mean value is zero but I'm interested in matrix elements for given bands). Let's take a tetragonal system and call 100 the x-axis, 010 the y-axis and 001 the z-axis. If one sets the magnetization along the z-axis, then the Sz component is the one along the 001, right ? But now, if I set the magnetization axis to be the crystallographic x-axis, then the Sz component ( psi_up^2 - psi_dn^2 ) is along the x-axis, i.e. the crystallographic basis is not the same as the basis for the spin. But then, what about the x/y axis in the spin-basis ? I would say that in that case, the z-axis has been rotated along the y axis so that we have z -> x ( Sz is along the crystallographic x axis) x -> -z ( Sx is along the crystallographic -z axis) y -> y ( Sy is along the crystallographic y axis) If this is correct, then what about a magnetization along the 110 crystallographic axis ? Is it a rotation of 90° along an axis which is perpendicular to the z-axis and to the 110 axis ? Thank you in advance for any answer or hint on this topic, Best regards, Leandro ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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 message: Sum of forces not small, possible numerical issues]
13) 54.92 RMS (au) 6.46E-03 MAX 1.04E-02 :F-cond.(mRyd/au) 2.00 F ___ 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 -- P.Blaha ------ Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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
