[Wien] semicore band ranges too large error
Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have gone wrong that it appears and how the source of this error can be traced? Best regards, Torsten ___ 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] (no subject)
hello dear users i'm using WIEN2k 13 with opensuse 12.3 i have a problem, firefox can not open w2web don't recognize my w2web server so i try to re install w2web hello dear users i'm using WIEN2k 13 with opensuse 12.3 i have a problem, firefox can not open w2web don't recognize my w2web server so i try to re install w2web using linux-9nov:~ # rm -r ~/.w2web linux-9nov:~ # w2web ### # w2web starter # # Copyright (C) 2001 luitz.at # ### hostname: Name or service not known w2web installer on host linux-9nov.site ### # w2web installer # # Copyright (C) 2001 luitz.at # ### Checking for Installation in /root/.w2web/linux-9nov.site Creating /root/.w2web Creating /root/.w2web/linux-9nov.site conf directory does not exist - creating it. logs directory does not exist - creating it. sessions directory does not exist - creating it. tmp directory does not exist - creating it. Installing w2web files ... Please answer these questions for proper installaltion. Just press enter for the default value of (in brackets). Please enter the username: [admin] Please enter the password: [password] admin:password Remember these. You will need them when you log in. Select the port to run on: [7890] 7889 Running on port 7889 Please enter this system's hostname: [linux-9nov.site] Using linux-9nov.site Is this your master node?: [y] y Installing... Attempting to start now... Trying to start /root/WIEN2k/SRC_w2web/bin/w2web hostname: Name or service not known w2web server started, now point your web browser to http://linux-9nov.site:7889 done. linux-9nov:~ # i found the same thing Firefox can't find the server at www.linux-9nov.site. what to do now ? thank you 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
Re: [Wien] semicore band ranges too large error
This check was introduced recently to detect ghost bands. If this problem appears at the very beginning of the SCF iteration for a new geometry then there is probably no problem of ghost bands. This is just the starting density which is not good. To avoid the stop of the calculation, in case.in2 set the value of iqtlsave to 0. F. Tran On Wed, 4 Dec 2013, Torsten Weissbach wrote: Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have gone wrong that it appears and how the source of this error can be traced? Best regards, Torsten ___ 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
Re: [Wien] (no subject)
Hello Ahmed, Locally you should be able to access it as http://127.0.0.1:7889 . Remotely you should use the ip or hostname the machine has in your network. Ensure no firewall such as iptables or apf is configured to block the service. Kind regards, Michael Sluydts ahmed amine schreef op 4/12/2013 20:39: *hello dear users i'm using WIEN2k 13 with opensuse 12.3 i have a problem, firefox can not open w2web don't recognize my w2web server so i try to re install w2web hello dear users i'm using WIEN2k 13 with opensuse 12.3 i have a problem, firefox can not open w2web don't recognize my w2web server so i try to re install w2web using * linux-9nov:~ # rm -r ~/.w2web linux-9nov:~ # w2web ### # w2web starter # # Copyright (C) 2001 luitz.at # ### hostname: Name or service not known w2web installer on host linux-9nov.site ### # w2web installer # # Copyright (C) 2001 luitz.at # ### Checking for Installation in /root/.w2web/linux-9nov.site Creating /root/.w2web Creating /root/.w2web/linux-9nov.site conf directory does not exist - creating it. logs directory does not exist - creating it. sessions directory does not exist - creating it. tmp directory does not exist - creating it. Installing w2web files ... Please answer these questions for proper installaltion. Just press enter for the default value of (in brackets). Please enter the username: [admin] Please enter the password: [password] admin:password Remember these. You will need them when you log in. Select the port to run on: [7890] 7889 Running on port 7889 Please enter this system's hostname: [linux-9nov.site] Using linux-9nov.site Is this your master node?: [y] y Installing... Attempting to start now... Trying to start /root/WIEN2k/SRC_w2web/bin/w2web hostname: Name or service not known w2web server started, now point your web browser to http://linux-9nov.site:7889 done. linux-9nov:~ # *i found the same thing * * Firefox can't find the server at www.linux-9nov.site.* * * *what to do now ?* * * *thank you 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 ___ 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] Mac operating system OS X Mavericks problem
Dear all, I am trying to run Wien2k on my new laptop, Mac running OS X Version 10.9 (Mavericks), and it doesn’t work. It gives the error shown in the file lapw1.error attached. day file is also attached. The program runs well on my old Mac, that was running OS X Version 10.6.8 Has anybody ran, or tried to run, Wien2k on a Mac with operating system OS X Version 10.9? If yes, what was your experience? Any feedback/suggestions would be appreciated. Jorge Hirsch lapw1.error Description: Binary data v.dayfile Description: Binary data ___ 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] Mac operating system OS X Mavericks problem
It is impossible to say. Please look in the case.scf[0-2] files and case.scf file, there are probably some NaN or similar issues. Probably something went wrong in the first two cycles and/or bad compilation. On Wed, Dec 4, 2013 at 5:39 PM, jhir...@ucsd.edu jhir...@ucsd.edu wrote: Dear all, I am trying to run Wien2k on my new laptop, Mac running OS X Version 10.9 (Mavericks), and it doesn’t work. It gives the error shown in the file lapw1.error attached. day file is also attached. The program runs well on my old Mac, that was running OS X Version 10.6.8 Has anybody ran, or tried to run, Wien2k on a Mac with operating system OS X Version 10.9? If yes, what was your experience? Any feedback/suggestions would be appreciated. Jorge Hirsch ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] berryphase
Dear Prof. Rubel, A quick glance at these references shows that they are discussing zinc blende structure as a zero-polarization reference. So you probably need to make a zinc blende GaN is the same fashion as wurtzite structure. Fig. 12 in [Physics Reports, Volume 428, Issue 1, May 2006, Pages 1-52] will be a good starting point, but still not exactly what you need. At the end both structures should have identical symmetry and the same # of atoms. We wish to work on your above comment. But, before going through it, we tried to first make sure that we understood the detail of tutorial1 on spontaneous polarization (SP) of BaTiO3 sample. Although we could reproduce the SP of the sample, P_s= P_z(lambda1)- P_z(lambda0) = 0.312113863793-1.52399256575e-11 = 0.31211386360 C/m^2 which is very close to the readme file (but not exactly the same as it P_s= P_z(lambda1)- P_z(lambda0)= 0.31140111708550217-1.4486341471349937e-11= 0.3114011170710158 C/m^2), there are some things which are not clear for us. So, let us discuss the ambiguities. Maybe clarifying the ambiguities in the BiTiO3 sample can help us to find out how to treat with our cases. 1. 1)From the result we see that SP for the centro-symmetric case is almost zero, P_Z(lamda0)=1.52399256575e-11 , as expected.This is expected, because Ti atom is symmetrically surrounded by 6 O atoms, as shown in Fig. 4 (a) of Ref. [Com. Phys. Commun. 184 (2013) 647]. Therefore, Ti-O polarization vectors cancel each other, which results in negligible SP. The question is that why we need to calculate the negligible P_z(lamda0)? Why would not define the P_s just as P_z(lambda1)? 1. 2)We compared lambda0.struct and lambda1.struct by diff command and noticed that apart from the positions of the atoms the other things like space group, lattice parameters, and son on are similar to each other, see below: ATOM -2: X=0.5000 Y=0.5000 Z=0.51517436 --- ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 17c17 ATOM -3: X=0.5000 Y=0.5000 Z=0.97356131 --- ATOM -3: X=0.5000 Y=0.5000 Z=0. 23c23 ATOM -4: X=0.5000 Y=0. Z=0.48343742 --- ATOM -4: X=0.5000 Y=0. Z=0.5000 25c25 ATOM -4: X=0. Y=0.5000 Z=0.48343742 --- ATOM -4: X=0. Y=0.5000 Z=0.5000 In Ref. [Com. Phys. Commun. 184 (2013) 647] two different phases were considered, a cubic structure for centrosymmetric phase and a tetragonal structure for the noncentrosymmetric phase. But, in tutorial1 the lambda0.struct and lambda1.struct are both tetragonal; none of them are cubic, why? We examined these two structures by calculating the exerted forces on the atoms of them to check whether they are in their relaxed positions or not. We found that the displaced atoms in lambda1.strcut were under tension--:FOR002 and :FGL002 are not zero. But, there were no forces on atoms of lambda0.struct. Ti atom is moved up from Z=0.5 in lambda0.struct to Z=0.51517436 in lambda1.struct. If we relax the system, maybe lambda1 gets back to lambda0? Both of the phases are expected to be in their relaxed positions, if the phases are really existed in nature, and if we would consider the phase transition according to the definition of SP. In the way as discussed in tutorial1, the SP certainly will depend on the displacements. If we increase the amount of displacement, then we will obtain larger SP. This situation can be different from the last Born effective charge calculations, since in this case we have just moved up the atoms, whereas in the Born effective charges two opposite displacements have been made which can balance each other. So, unlike Boron effective charge calculations it appears that the SP calculations cannot give a unique result? 1. 3)And, why we should not fully initialize the centrosymmetric one? According to the tutorial, we should copy lambda1* to lambda0 directory, remove lamda1.struct, rename_files lambda1 lambda0, x kgen, x dstart. This shows that we are not allowed to initialize the lambda0.struct from scratch. Indeed, we did it just to check what happen. When we initialized lambda0.struct from scratch by init_lapw -b -vxc 13 -ecut -6 -numk 230 without coping lambda1*, it stopped by error in dstart. We traced back the initialization and found that the error was due to the symmetry and sgroup program. So, we changed the space group from (99 P4mm) to (123 P4/mmm) and initialized it, then ran it and did berrypi. The result is: TOTAL POLARIZATION: 1.41209791237e-11 Which is different from the last one. In summary, according to the definition of SP, a transient from a centrosymmetry to a noncentrosymmetry seems to be necessary. But, here both of the phases are tetragonal, while in the paper one of them is considered to be cubic. Where is the transition in this tutorial? What will be the criterion to move up the atoms? What will be the role of
[Wien] the error of semicore band ranges too large and NMR calculations
Dear all, LAPW2: semicore band-ranges too large, possible ghost band occurred at the 15th SCF for the mineral ulexite (NaCa[B5O7(OH)4]H2O), so my question is: does such an error will affect the NMR calculations for this mineral? Best wishes, Bing On Wed, 12/4/13, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] semicore band ranges too large error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Wednesday, December 4, 2013, 3:08 PM This check was introduced recently to detect ghost bands. If this problem appears at the very beginning of the SCF iteration for a new geometry then there is probably no problem of ghost bands. This is just the starting density which is not good. To avoid the stop of the calculation, in case.in2 set the value of iqtlsave to 0. F. Tran On Wed, 4 Dec 2013, Torsten Weissbach wrote: Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have gone wrong that it appears and how the source of this error can be traced? Best regards, Torsten ___ 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 ___ 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 error of semicore band ranges too large and NMR calculations
This new test (v 13.1) checks for ghostbands, which otherwise would go through without notice. I consider it a VERY important check and in almost all cases it is a severe problem. It has the same origin as the STOP due to QTL-B too large, namely unphysical ghostbands. Ghostbands occure for two reasons: a) the energy parameters are not set properly. This means most of the time that the wien2k-defaults for your system (mainly due to the required RMT values or due to a particular charge transfer) are not good. In most cases it comes because for ONE atoms there are 2 expansion energies for the same l, and these energies are too close. b) The sphere sizes are too different. This happens in particular when a cation (like your Na or Ca) has too large spheres compared to H, O, B. Often such ghostbands appear for (partly) converged calculations. Thus for your case, I suggest you reduce your large spheres (Na, Ca ??) by eg. 0.3 bohr (I can't be more specific since I don't know any details). Am 05.12.2013 06:51, schrieb Bing Zhou: Dear all, LAPW2: semicore band-ranges too large, possible ghost band occurred at the 15th SCF for the mineral ulexite (NaCa[B5O7(OH)4]H2O), so my question is: does such an error will affect the NMR calculations for this mineral? Best wishes, Bing On Wed, 12/4/13, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] semicore band ranges too large error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Received: Wednesday, December 4, 2013, 3:08 PM This check was introduced recently to detect ghost bands. If this problem appears at the very beginning of the SCF iteration for a new geometry then there is probably no problem of ghost bands. This is just the starting density which is not good. To avoid the stop of the calculation, in case.in2 set the value of iqtlsave to 0. F. Tran On Wed, 4 Dec 2013, Torsten Weissbach wrote: Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have gone wrong that it appears and how the source of this error can be traced? Best regards, Torsten ___ 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 ___ 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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] Mac operating system OS X Mavericks problem
As I told you before, the error is already in lapw0. As long as you have NaN in the output0 file, no need to continue. These problems come from xcpot1.f We need more details, how your sysadmin installed wien2k. I suggest he recompiles lapw0 WITHOUT any optimization and all checks on. But of course, it could be a specific problem occurring with your particular Mac operating system. Am 05.12.2013 00:39, schrieb jhir...@ucsd.edu: Dear all, I am trying to run Wien2k on my new laptop, Mac running OS X Version 10.9 (Mavericks), and it doesn’t work. It gives the error shown in the file lapw1.error attached. day file is also attached. The program runs well on my old Mac, that was running OS X Version 10.6.8 Has anybody ran, or tried to run, Wien2k on a Mac with operating system OS X Version 10.9? If yes, what was your experience? Any feedback/suggestions would be appreciated. Jorge Hirsch ___ 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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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
