[Wien] [SPAM?] Installation Problems: Cygwin FreeBSD

2008-08-31 Thread Gavin Abo
Hi, I'm a new user of WIEN2k and still an amateur with Linux. I would like to get started using Cygwin and FreeBSD until we get an actual Linux box such as with Red Hat. I'm having trouble with the base programs and compiling of WIEN2k, which I will describe in more detail below along with

[Wien] Cannot find hex2rhomb w2web

2008-10-06 Thread Gavin Abo
Running wien2k_08.3. The user guide, dated April 24, 2008, says that hex2rhomb can be found under Run Programs, then Other Goodies from w2web on page 40. Was this removed with a later version of w2web, because I don't see it? Or is there a setting to that must be changed somewhere to activate

[Wien] W2web connection error on fedora 10

2010-10-27 Thread Gavin Abo
When setting up w2web, try setting the hostname to localhost.localdomain. This should allow you access w2web in a web browser without the internet (http://localhost:7890 assuming port was setup for 7890). On 10/27/2010 8:00 AM, Mahmoud Farout wrote: I face a problem that internet connection

[Wien] array FJ lower bound error with ifort 12

2011-09-06 Thread Gavin Abo
Hi Wien2k Users, Does anyone have a fix for the runtime error below? Is one of the older ifort 12 versions more stable? Operating System: Red Hat Enterprise Linux 6.0 Compilers: composer_xe_2011_sp1.6.233 (ifort 12.1.0 + mkl, 30 day evaluation), cc 4.4.4 20100726 Processor: Dual Quad Core

[Wien] array FJ lower bound error with ifort 12

2011-09-06 Thread Gavin Abo
, which should direct the program to jump out of a loop. I'm wondering how long it takes for Intel to produce a stable version again. Am 06.09.2011 16:10, schrieb Gavin Abo: Hi Wien2k Users, Does anyone have a fix for the runtime error below? Is one of the older ifort 12 versions more

[Wien] x xspec runtime error

2011-09-06 Thread Gavin Abo
Dear Dr. Blaha and Wien2k users, When running x xspec, I get the error shown below. It looks like there is an infinite loop from lines 170 to 180 in txspec.f that causes an array index to go out of the upper bound, but I don't have much Fortran experience. Should there be a condition

[Wien] x xspec runtime error

2011-09-07 Thread Gavin Abo
( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX)) allocate ( XINTER(IEMAX),XOUT(IEMAX)) Eventually one could try for security to allocate the arrays ENE and DOS with IEMAX+1. Let me know if this fixes this problem. Am 07.09.2011 02:04, schrieb Gavin Abo: Dear Dr. Blaha and Wien2k users, When

[Wien] x xspec runtime error

2011-09-08 Thread Gavin Abo
and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Mittwoch, 7

[Wien] x xspec runtime error

2011-09-09 Thread Gavin Abo
at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Donnerstag, 8. September 2011 18:14 Bis: wien at zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] x xspec runtime error First, Dr. Marks, thanks for your explanation on the -check bounds option. It was in my compiler

[Wien] x xspec runtime error

2011-09-12 Thread Gavin Abo
and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Freitag, 9. September 2011 14

[Wien] optimization notes- Marks2004

2011-09-18 Thread Gavin Abo
Hi Viktor, Yes, enter ls .min* in the command line in the directory where you believe .min_hess is to see it. It doesn't execute, ls gives a file listing. Files that start with dot (.) are hidden (with just ls). You should see all of them with the command ls -a (-a stands for all files).

[Wien] errors during instalation.

2011-11-07 Thread Gavin Abo
The latest version of ifort (Composer XE 2011 Update 7) will likely not compile Wien2k correctly. Try Composer XE 2011 Update 3 (composerxe-2011.3.174), it seems stable for Wien2k. The lapw0 error is probably because you need to change the compiler optimization flag to -O1. By default, it

[Wien] core dumped

2011-11-10 Thread Gavin Abo
Hi Susanta, It looks like you are using update 7 of composer xe: l_fcompxe_intel64_2011.*7*.256 First, try compiling with -O1 instead of -O2. If you still get an error, it is probably another broken version 12 of the ifort compiler for Wien2k. Update 3 seems to be stable,

[Wien] errors during instalation.

2011-11-10 Thread Gavin Abo
directory. Could you please provide a log of the installation? Best regards, Maxim Rakitin South Ural State University Chelyabinsk, Russia Email:rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru Web: http://www.susu.ac.ru 08.11.2011 7:21, Gavin Abo

[Wien] WIEN2k on Xeon 5500 Series

2011-11-10 Thread Gavin Abo
Hi Aaron, If you have been following some of the recent mailing list posts, I think this error is because of the intel compiler. I had the same or similar error with update 6. I never tried update 7, but it sounds like the compiler does not seem to be compiling the Wien2k code correctly

[Wien] unit of k at the fourth column of case.spaghetti

2011-11-20 Thread Gavin Abo
Hi Ali, Below are a couple previous posts on the mailing list that might be helpful. *Post 1* Original Message Subject: Re: [Wien] Unit in struct file Date: Wed, 06 Jan 2010 18:02:59 +0100 From: Stefaan Cottenier stefaan.cotten...@ugent.be Reply-To: A Mailing

[Wien] running problem

2011-12-02 Thread Gavin Abo
This might be useful, check: http://software.intel.com/sites/products/documentation/studio/composer/en-us/2011/compiler_c/optaps/common/optaps_dsp_targ.htm That AMD processor uses -xSSE3 ../../copts/common_options/option_x_lcase.htm#option_x_lcase, but the error seems to be complaining about

[Wien] Problem with xcrystalden

2011-12-06 Thread Gavin Abo
It seems like the X-Windows System is not installed. Try installing it to see if it solves your problem, see your Fedora 15 Installation Guide for install instructions: http://docs.fedoraproject.org/en-US/Fedora/15/html/Installation_Guide/ch09s04s03.html On 12/5/2011 9:51 PM, bakhtiar ul Haq

[Wien] instaling wien2k

2011-12-17 Thread Gavin Abo
Hi Zhara, It seems you did not receive the email I sent you off the list (on Dec. 1). In that email, I suggested the following: 1) Use ILinux (Intel ifort 12.0 compiler + mkl ) for l_fcompxe_ia32_2011.4.191 or l_fcompxe_ia32_2011.7.256 not K1 Linux (Intel ifort 11.1 compiler + mkl ).

[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***

2011-12-22 Thread Gavin Abo
Dear Sufyan, It might be a compiler/mkl problem. Most of the Intel Fortran composer xe compilers don't seem to work with Wien2k (they are giving runtime memory errors like you have reported). It looks like you are using Update 6: composer_xe_2011_sp1.6.233 Since you have an Intel processor,

[Wien] help

2011-12-26 Thread Gavin Abo
Dear Arqum, *Did you resolve the compile time errors?* Wien2k is not expected to run correctly if you do not remove the errors. Previously, you said your system is configured as follows: wien2k version10 pentium (R) dual core Xenon processor fortran compiler 11.0.074 math libraries 10.1.0.015

[Wien] error while loading shared libraries: libmkl_lapack.so: cannot open shared object file

2011-12-27 Thread Gavin Abo
I don't see libmkl_lapack.so in your list. I see libmkl_lapack95_lp64.a . You could try replacing -lmkl_lapack with -lmkl_lapack95_lp64 and see if it fixes the problem. On 12/27/2011 1:13 PM, sufyan wrote: Dears users, i need your help ,i re-installe WIEN11.1 on (opensuse, INTEL I5 64)

[Wien] LAPW Error!

2012-01-06 Thread Gavin Abo
This error might be caused by a case.struct file format problem similar to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-February/014301.html or a user setup/input problem similar to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-November/013994.html On 1/6/2012 1:30 PM,

[Wien] iterative diagonalization crashes

2012-01-08 Thread Gavin Abo
Not sure how to fix it, but here is what the error should mean: * INFO(output) INTEGER * = 0: successful exit * 0: if INFO = -i, the i-th argument had an illegal value * * 0: if INFO = i, D(i,i) = 0; the matrix is singular and its* * *inverse could not be computed.* from

[Wien] Space group clarification

2012-01-09 Thread Gavin Abo
Someone can correct me if I'm wrong, but I think w2web only takes R-3m in rhombohedral. So if you have a R-3m in hexagonal, you have to convert your hexagonal structure to rhombohedral. Then, input the rhombohedral values into w2web for the R lattice. Two methods you could use to convert:

[Wien] Need help regarding Wien2k installtion

2012-01-14 Thread Gavin Abo
*Ubuntu 10.04 Long Term Support - 64 bit version*: http://www.ubuntu.com/download/ubuntu/download Note: Intel Fortran Composer XE with latest Ubuntu 11.10 is unsupported, you can use at your own risk. *For IFC and MKL, Intel Fortran Composer XE update 3 (or 4) is recommend for Intel

[Wien] Need Help to insstall wien2k

2012-01-18 Thread Gavin Abo
Update 3 rather than 1 is suggested. For update 3 (or update 1) installed in the default location, set the environmental variables for ifort and mkl with the following line in your .bashrc for 64-bit: source /opt/intel/composerxe-2011/bin/compilervars.sh intel64 Only if you are using Intel's

[Wien] WIEN2k can not find the variable MKL_TARGET_ARCH

2012-01-18 Thread Gavin Abo
At the end of your .bashrc add line: source /opt/intel/composer_xe_2011_sp1.8.273/bin/compilervars.sh ia32 or in a terminal: export MKL_TARGET_ARCH=ia32 If your system is 64 bit, change ia32 to intel64. Check if ia32 or intel64 with the ls command as Dr. Blaha mentioned. Currently it should

[Wien] urgent help required

2012-01-30 Thread Gavin Abo
Dear Dr. Blaha or developers, I got the case.vector file from Arqum. When I do a single program run with the file on my Debian squeeze IFCE Update 8 AMD processor system, I get the double free or corruption error below. If I do a single program lawp1, the case.vector file gets rewritten,

[Wien] lapwso crash

2012-02-09 Thread Gavin Abo
Dear Nilton, The following steps might be useful: (1) You reported that you are using Update 2 of composer xe 2011. I would suggested trying Update 3, since there seems to be a lot of success with this compiler version. If the error goes away with your compiler settings, then you will know

[Wien] lapwso crash

2012-02-13 Thread Gavin Abo
2012/2/10 Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Dear Nilton, The following steps might be useful: (1) You reported that you are using Update 2 of composer xe 2011. I would suggested trying Update 3, since there seems

[Wien] scf error (supercell)

2012-02-18 Thread Gavin Abo
What versions of ifort and mkl are you using? ulimit -s unlimited in your .bashrc? If other system has the same hardware, are ifort/mkl versions, Wien2k version, and compiler settings the same? On 2/18/2012 2:05 PM, Saba Sabeti wrote: Dear all, I encountered this error just after running

[Wien] ubuntu hup command error?

2012-02-22 Thread Gavin Abo
You can search past mailing list posts by typing keywords in the search box like hup: Command not found at: http://www.wien2k.at/reg_user/mailing_list/ You can just ignore the error hup: Command not found. on your system. Similar to Ubuntu, I get and ignore this error on my Debian squeeze.

Re: [Wien] trsym:cannot find class

2013-03-29 Thread Gavin Abo
Is the spacegroup for your structure nonsymmorphic? If so, refer to the link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html On 3/29/2013 5:54 AM, Mouna Mesbahi wrote: Hello ; I have a calculation with mbj potential of II-- (VI)2 dichalcogenides all steps ends well

Re: [Wien] treshold in rstruc.f

2013-04-03 Thread Gavin Abo
FYI, probably you have to slightly adjust the atomic position of Si8 (not 7). You might know a better correction for the position, but it seems to pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333 (last 4 changed to 3). On 4/3/2013 4:46 AM, Stefaan Cottenier wrote:

Re: [Wien] Error in WIEN2k_12.1 Installation

2013-04-04 Thread Gavin Abo
I want to know how can define MKLROOT * *Usually, MKLROOT is set by adding the following line at the end of the .bashrc file: * *source /opt/intel/composerxe/bin/compilervars.sh intel64 This is for a 64 bit operating system. For 32 bit, intel64 is changed to ia32. If this doesn't work, most

Re: [Wien] How to do Site Configuration In Ubuntu 12.04

2013-04-04 Thread Gavin Abo
Try changing the Linker and R_LIB lines to: Linker Flags:$(FOPT) -L/opt/intel/composerxe/mkl/lib/ia32 -pthread R_LIB (LAPACK+BLAS):-lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread On 4/4/2013 9:52 PM, vishal jain wrote: Dear Sir I found error on compiling

[Wien] space group 12

2013-01-11 Thread Gavin Abo
Use 12_B2/m in StructGen, convert C2/m to B2/m as necessary with setstru (http://www.cryst.ehu.es/cryst/setstru.html). On 1/11/2013 2:48 PM, Jinjan Ren wrote: Eear All: When I am setting up the imput file for the calculation, I canot find the C2/m (12) space group in

[Wien] warning: !!! Struct file is not consistent with space group found

2013-01-12 Thread Gavin Abo
I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file

[Wien] need help

2013-01-14 Thread Gavin Abo
Someone, please correct me if I'm wrong. For example, let full heusler Co2MnAl with 225 spacegroup be: a = b = c = 5.694 angstrom alpha = beta = gamma = 90 deg Co (0,0,0) and (0.5,0.5,0.5) Mn (0.25,0.25,0.25) Al (0.75,0.75,0.75) In StructGen, spacegroup 225 is selected. Then, the following is

[Wien] lapw7

2013-01-14 Thread Gavin Abo
The Wien2k userguide for case.in7(c) has format(A3,1X,A3,1X,A5) for the switch iunit whpsi line. If you have ABS ANG LARGE The first A3 reads ABS (three places). The second format input 1X reads the one blank space (one place) between ABS and ANG. For RE ANG LARGE The A3 needs to read RE

[Wien] About calculating the ELNES by k point parallel

2013-01-15 Thread Gavin Abo
The error at this link looks the same: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015830.html On 1/15/2013 1:02 AM, Peter Blaha wrote: a) Do you have installed the latest version and checked the mailing list about possible previous bug reports + fixes ? b) try in

[Wien] CORE electrons leak out of MT-sphere !!!!

2013-01-15 Thread Gavin Abo
For 12_B2/m, Wien2k requires Transform a structure to an alternative setting Transform a structure to an alternative setting B112/m, which is also called 12 (C 2/m) [unique axis c] cell choice 2 [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017828.html]. You have used the

[Wien] energy in SCF NOT CONVERGED

2013-01-17 Thread Gavin Abo
It appears that your calculation reached the default maximum number of iterations (40), so it stopped. If the calculation is not divergent, you can run more scf iterations until the convergence criteria is met: run_lapw -NI -i 80 Options to continue and/or change the max. number of

[Wien] LAPW0 error

2013-01-28 Thread Gavin Abo
It looks like you are using the fftpack in Wien2k 12.1. Set your compile options to use fftw3 instead (or apply the fftpack patch). Search the mailing list archive about the problem. On 1/28/2013 1:00 AM, Jameson Maibam wrote: Dear support, I tried to calculate the mBJ potential for GaAs in

[Wien] LAPW0 error

2013-01-28 Thread Gavin Abo
The patch files and instructions could be found at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html On 1/28/2013 1:23 AM, Jameson Maibam wrote: Dar Gavin, would you please tell me how to apply the fftpack patch. Yours sincerely Jameson Maibam *From:* Gavin Abo

[Wien] fftw3 include files

2013-01-28 Thread Gavin Abo
I just want to mention that, in Wien2k 12.1, SRC_lapw0 contains include files from fftw3 such as fftw3.f03 and fftw3-mpi.f03. I believe these are from version 3.3.2. For version 3.3.3 (or a future version), the include files have changed. Perhaps this might cause a problem on only some

[Wien] fftw3 include files

2013-01-28 Thread Gavin Abo
Yes, 3.3.2 and 3.3.3 are versions of the fftw library. You can see that the latest official version is 3.3.3 at http://fftw.org/ On 1/28/2013 3:32 AM, Jameson Maibam wrote: Are these version 3.3.2 and version 3.3.3 fftw3 library files? Yours sincerely Jameson Maibam *From:* Gavin Abo gsabo

[Wien] (no subject)

2012-11-02 Thread Gavin Abo
Read section 4.5.9 in the userguide (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). On 11/2/2012 4:51 AM, Karima Karim wrote: how to calculate the MBJ for the band gap ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at

[Wien] case.inoabp

2012-11-03 Thread Gavin Abo
For example, A, B, p is 0.488, 0.5, 1 (P-present parametrization, Table II of PRB vol. 85, p. 155109, 2012) The correct format (on lines 1-3) of case.in0abp: 0.488 0.5 1 On 11/3/2012 1:20 PM, mostefa djermouni wrote: Dear WIEN2k users and developers, I want to use TB-mBJ without the default

[Wien] Error in OPTIC

2012-11-04 Thread Gavin Abo
What version of Wien2k are you using (cat $WIENROOT/VERSION)? It is recommended to use 12.1. It includes a fix to SRC_optic/rint.f, which seems related to your problem: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014888.html Version 12.1 also includes another fix in

[Wien] Wien2k 12.1 vresp.patch

2012-11-06 Thread Gavin Abo
The #if statement in my Wien2k 12.1 vresp.patch doesn't work correctly in the post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html A revised patch is attached. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] MBJ- for spin-polarized case including spin-orbit coupling

2012-11-08 Thread Gavin Abo
What is in case.grr? If it contains , case.output0_grr will probably show a problem with the calculated AVERAGE GRAD RHO/RHO. On 11/8/2012 6:27 AM, tripurari sinha wrote: Dear Prof. Blaha, Thanks for your reply of my previous mail. Using runsp command MBJ calculation is done

[Wien] case.outputjoint format

2012-11-08 Thread Gavin Abo
I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in case.outputjoint. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of

[Wien] coordinate system for klist

2012-11-09 Thread Gavin Abo
I'm not an expert on crystal coordinate systems. case.klist and case.klist_band need to use the same coordinate system, right? Both seem to be read by inilpw.f when unit 4 is used in case.in1. In the Wien2k 12.1 user guide for case.klist: We use carthesian coordinates in units of 2pi/a,

[Wien] case.outputjoint format

2012-11-09 Thread Gavin Abo
The UG says that the switch needs to be 6 (intraband contributions) or 7 (including contributions from different bands) in case.injoint to get plasma frequency in case.outputjoint. Probably, your switch is set to 4 (dielectric tensor). On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: You are

[Wien] bug in spacegroup.f

2012-11-12 Thread Gavin Abo
Please check, but I think one of the angles (alpha, beta, or gamma) should not equal 90 for spacegroup 15. On 11/12/2012 10:32 AM, Ronald Cohen wrote: On Mon, Nov 12, 2012 at 12:32 PM, Ron Cohen rcohen at ciw.edu wrote: I am getting the following error by cif2struct for a CIF file generated

[Wien] scf

2012-11-18 Thread Gavin Abo
What Wien2k version are you using? What cycle did it stop at? I think you get energy in SCF NOT CONVERGED when the :ENERGY convergence value in the case.dayfile has not met the energy convergence criteria value that you specified. If the :ENERGY convergence value is decreasing and stopped

[Wien] zfft3d.f or zfft3d.F in SRC_lapw0 (creates problems)

2012-11-28 Thread Gavin Abo
I haven't had any problems with the files, except there could be a file conflict on a case-insensitive system. The SRC_lapw0/Makefile does not use the object file zfft3d.o (it's commented out). So it shouldn't matter if you keep or remove both files (zfft3d.f and zfft3d.F). I believe the

[Wien] (no subject)

2012-11-28 Thread Gavin Abo
By reading the FAQ (http://www.wien2k.at/reg_user/faq/qtlb.html) and searching the list (http://www.wien2k.at/reg_user/mailing_list/), you should find useful information on this error. On 11/28/2012 1:44 PM, Mourad Karima wrote: Dear ALL I calculed the optimize for ferromagnetic, but I have

[Wien] w2web

2012-03-03 Thread Gavin Abo
Can we run Wien2k on single PC with icore 7 , 4GB RAM and 256 GB HD with FEDORA 10 Yes, you should be able to run Wien2k on this PC. Is it necessary to have a remote connection using ssh to use w2web No, you should be able to run it from the PC (local machine). When you run w2web for the

[Wien] Reg: k-point parallel submission of script to the HPC

2012-03-09 Thread Gavin Abo
In addition to changing the 'first' occurrence of echo $WIENROOT run_lapw -p -NI -ec .001 -I to $WIENROOT/run_lapw -p -NI -ec .001 -I (or run_lapw -p -NI -ec .001 -I) Also, check the line: export SCRATCH=`mktemp -d -p /tmp/$USER/wien2k/` It might just need to be: export

[Wien] Fermi surface by using, XCrySDen

2012-03-18 Thread Gavin Abo
The limited advice I can give is: a) See the xcrysden documentation on Visualization of Fermi surface: http://www.xcrysden.org/doc/fermi.html b) Try searching the past posts on the wien2k mailing list (http://www.wien2k.at/reg_user/mailing_list/). For example, the following links may be

[Wien] SCF Run problem

2012-03-25 Thread Gavin Abo
hup: Command not found.- Message is not a problem, ignore this [1] /home/nehra/WIEN2k/lapw0: Command not found.- lapw0 may need compiled or recompiled, check for no errors (cat $WIENROOT/SRC_lapw0/compile.msg; cat case_folder_path/*.error) [2] [1]

[Wien] w2web single prog instgen_lapw

2012-04-02 Thread Gavin Abo
In WIEN2k_11.1 (Release 14/6/2011), can someone confirm if there is a bug in executing instgen_lapw as a single prog in w2web that gives the following error with similar input? Commandline: x instgen_lapw -s -ask Program input is: n u n n d error in your arguments: -s is not a valid option

[Wien] w2web single prog instgen_lapw

2012-04-02 Thread Gavin Abo
=== *From:*wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Gavin Abo *Sent:* Monday, April 02, 2012 12:35 PM *To:* wien at zeus.theochem.tuwien.ac.at *Subject:* [Wien] w2web single prog instgen_lapw In WIEN2k_11.1

[Wien] TELNES and problem of SO

2012-04-07 Thread Gavin Abo
I can comment on 1, but not 2. Do you have a telnes3.def file? I believe the file is generated by x telnes3 [-up|dn] (unless you instead created it manually by hand for running telnes3 telnes3.def). There may be a small WIEN2k_11.1 bug in $WIENROOT/SRC_telne3/elnes.f. I think it is supposed

[Wien] View Crystal Structure Remote Machine

2012-04-19 Thread Gavin Abo
Yes, it is possible to display the crystal structure in xcrysden on the client. Though in my opinion, VNC is simpler, since you don't have to manage the extra problems that might be associated with both an ssh connection and an Xserver. My understanding is that when you click view structure

[Wien] How to read Electron density Plot ?

2012-04-19 Thread Gavin Abo
Try clicking Display in the top menu, then Atomic Symbols in xcrysden. On 4/19/2012 9:06 PM, qwef fwefwe wrote: Respected All Wien2k users Its My First email to group . I have obtained electron density Plot in 110 and 100 Plane . My compound contains 3 atoms Copper(Z=29) , Alluminium

[Wien] problems with wien2k 11 installation

2012-04-25 Thread Gavin Abo
If the error is coming from composerxe, there are two possible causes that I can think of: 1) Software bug(s) 2) Instruction set compiler option More details are given below. Though, the problem is less likely to be caused by composerxe since the TiC runs without error.

[Wien] problem in installation

2012-04-26 Thread Gavin Abo
The problem was reported on the list before (1/18/2012), the solution seemed to be to add to bashrc the line for 64 bit: export MKL_TARGET_ARCH=intel64 On 4/25/2012 10:35 PM, Jameson Maibam wrote: Dear WIEN2k users and developers, I have a problem in installation of WIEN2k 11 using intel

[Wien] Seg Fault during Bandstructure Calculation

2012-04-26 Thread Gavin Abo
I think you can ignore the two warnings below in the shortened compile.msg file for spaghetti that you sent me off the list. I notice one thing that seems to be strange. It shows that you have -c for a compile option, which prevents linking. Try changing it to the upper case -C for runtime

[Wien] Seg Fault during Bandstructure Calculation

2012-04-26 Thread Gavin Abo
at zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Donnerstag, 26. April 2012 21:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Seg Fault during Bandstructure Calculation I think you can ignore the two warnings below in the shortened compile.msg

[Wien] Error in WIEN2k 11 installation

2012-04-27 Thread Gavin Abo
Did you use dynamic linking? I'm not sure, but there might be some bugs in the dynamic mkl libraries in the latest composer xe (update 9). You might try the below siteconfig settings for static linking and see if the error goes away. I couldn't find the download for update 10 on intel's

[Wien] error in WIEN2k 11 installation

2012-04-28 Thread Gavin Abo
My system is different, but I'm able to reproduce a bus error with your R_LIBS settings and the previous settings I provided. I can resolve the error on my system by using the LP64 (32-bit integer) interface layer instead of ILP64 (64-bit integer). Adjust your R_LIBS settings for LP64 or my

[Wien] Commandline: x nn

2012-04-29 Thread Gavin Abo
As the error indicates, the executable file nn is missing. Recompile all in siteconfig (selection R, then A) should fix the problem except if compile time errors are reported at the end. You can also check the compile.msg file in the directory /home/mohamed/wien2k/SRC_nn in a text editor for

[Wien] Error with DOS POTS

2012-09-04 Thread Gavin Abo
compilation, I found the *para (like lapw2para) scripts can not be found. They can not generated. Do you know the reason for my problem? Thanks. LI On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote: According to the update list (http://www.wien2k.at/reg_user/updates/), there are weight-errors

[Wien] Error with DOS POTS

2012-09-04 Thread Gavin Abo
Do the lapw2para and lapw2para_lapw files exist in $WIENROOT? On 9/4/2012 9:05 AM, Yunguo Li wrote: Yes, the $WIENROOT is properly set in .bashrc. On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote: After extracting and expanding Wien2k, are the scripts in cd $WIENROOT If $WIENROOT is not set

[Wien] Error with DOS POTS

2012-09-04 Thread Gavin Abo
Abo wrote: Do the lapw2para and lapw2para_lapw files exist in $WIENROOT? On 9/4/2012 9:05 AM, Yunguo Li wrote: Yes, the $WIENROOT is properly set in .bashrc. On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote: After extracting and expanding Wien2k, are the scripts in cd $WIENROOT If $WIENROOT

[Wien] Some questions about wavefunctions

2012-09-05 Thread Gavin Abo
Regarding Q4, I have an answer for you, but it may not be entirely correct. Based on previous discussions on the mailing list: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011469.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012671.html

[Wien] Not able to plot 2 adjacent (parallel) band gap plots in xmgrace.

2012-09-06 Thread Gavin Abo
The following should help you with your problem. I assume you have generated two agr files with Wien2k, such as case.bands.agr and case1.bands.agr. Both these files have a graph set of g0 specified throughout the inside of the files, so the data in both files are combined in the g0 data set.

[Wien] LAPW0 error in meta-GGA and mBJ calculations

2012-09-09 Thread Gavin Abo
As previously discussed on the mailing list (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html), there is an array handling problem in the fftpack routine. You should be able to remove the error by using the fftw3 (or older fftw2) library instead. On 9/9/2012 2:04 PM,

[Wien] wien2venus.py

2012-09-09 Thread Gavin Abo
In a terminal, echo $PATH You must put the file in one of the listed directories (the directory given by echo $WIENROOT should be one of them). If the python script wien2venus.py is in one of the PATH directories, it allows the script to be executed with the filename (without having to also

[Wien] Small agr bug in spag.f

2012-09-12 Thread Gavin Abo
Dear Prof. Blaha, This is to report a small bug in Wien2k 12.1. An error like the following might occur: xmgrace TiC.bands.agr Nonterminating string: TITLE TiC atom 1 #k ene character syntax error: TITLE TiC atom 1 #k ene character The xmlabel is set

[Wien] Small agr bug in spag.f

2012-09-13 Thread Gavin Abo
Gavin, I couldn't reproduce the error you have. Is this the issue with your grace? Also I don't see any change with this part of generating the agr file when version 12.1 is compared with version 11.1. Cheers, Jianxin From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo

[Wien] Small agr bug in spag.f

2012-09-13 Thread Gavin Abo
version). JX From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at mailto:wien at zeus.theochem.tuwien.ac.at Date: Thu, 13 Sep 2012 12:46:19 -0600 To: A Mailing list for WIEN2k users wien

[Wien] an unknown error

2012-09-18 Thread Gavin Abo
Did you reinstall wien2k in /home/WIEN2K/w2k8/ or another directory? If another directory, you probably need to adjust the wien2k location for your environment (.bashrc). Does sgroup work in a terminal? If it does, but not in w2web, then you may need to kill and restart w2web. Where there

[Wien] error in lapw1

2012-09-18 Thread Gavin Abo
There might be several possible causes. Try searching the mailing list archive by entering keywords in the search boxes at: http://www.wien2k.at/reg_user/mailing_list/ or you need to provide more information. For example, one possible cause is described at:

[Wien] Problem_elastic constants calculations

2012-09-18 Thread Gavin Abo
Regarding 2, in a terminal: ls $ELASTT_PATH In the listing, you should see the executable and fortran file, respectively: ... T_setupc1112 T_setupc1112.f ... It is likely that T_setupc1112 is missing. If so, you need to recompiled with the script buildTIRelast_lapw (and adjust settings if

[Wien] Problem_elastic constants calculations

2012-09-18 Thread Gavin Abo
again.* ) On 9/18/2012 12:24 PM, Gavin Abo wrote: Regarding 2, in a terminal: ls $ELASTT_PATH In the listing, you should see the executable and fortran file, respectively: ... T_setupc1112 T_setupc1112.f ... It is likely that T_setupc1112 is missing. If so, you need to recompiled

[Wien] f orbitals

2012-09-19 Thread Gavin Abo
In Wien2k 12.1, $WIENROOT/SRC_qtl/ltext.f contains the following line: txt(3,2)=' f,x3-3xy2,y3-3yx2,z(x2-y2),xyz,xz2,yz2,z3, real basis ' Is this the general set for f-orbitals, it looks like it? ltext.f seems to be unused code. Instead, $WIENROOT/SRC_qtl/qtltext.f is used, which contains:

[Wien] 'symmetry' in 12.1

2012-09-20 Thread Gavin Abo
In the directory with the struct file, run in a terminal: x patchsymm You can rename case.struct_new to case.struct and use it. Compare the old and new case.struct. You should see that it corrects for example: ATOM 3: X=0.1666 Y=0. Z=0.4999 to ATOM 3: X=0.1666

[Wien] 'symmetry' in 12.1

2012-09-20 Thread Gavin Abo
gamma not equal 90 Not a problem. In this case, the lattice angle gamma = alpha(3) = 162.864562 degrees (monoclinic: alpha = 90, beta = 90, gamma not equal 90). alpha(3) .gt. 91.0; reset to 90.1 This informs that x symmetry changes the value of gamma from the 162.864562 to 90.1 for its

[Wien] lstart error

2012-09-24 Thread Gavin Abo
There is likely a problem with your case.struct for the supercell. You need to send the struct file for anyone to help, but you should try to figure out what might be wrong with it first. You should check if the cause is the same as that described at:

[Wien] parallel installation problem in LAPW0

2012-09-24 Thread Gavin Abo
cd /PATH-TO-FFTW3/lib/ grep -e fftw_alloc_complex * Binary file libfftw3.a matches This indicates that 'fftw_alloc_complex'' is part of the libfftw3.a library (i.e., -lfftw3). Is -lfftw3 in RP_LIBS line, maybe you accidentally removed it? On 9/24/2012 7:47 AM, Reza Mahani wrote: Thanks for

[Wien] restart

2012-09-25 Thread Gavin Abo
There is an option described in the UG for run_lapw: -r NUMBER - restart after NUMBER (99) iterations (rm *.broyd*) This option is used to remove the broyd files every n cycle, where n is given by the NUMBER. The restart means that the broyd files were removed as you reached the specified

[Wien] Problem with parallel LAPW1

2012-09-26 Thread Gavin Abo
You might try commenting !call W2kinit in SRC_lapw1/lapw1.F (line 34 Wien2k 12.1) and recompile as was mentioned: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017575.html On 9/26/2012 10:03 AM, Reza Mahani wrote: Hi Prof Blaha and wien2k users, I have recently installed

[Wien] siteconfig Wien2k 12.1

2012-09-27 Thread Gavin Abo
Dear Prof. Blaha, Wien2k 12.1 users might encounter the error: remotecp: Undefined variable When n is chosen for shared memory in the parallel setup, the siteconfig_lapw script changes set remotecp to set remote in the vec2old_lapw script. Can you please check if changing sed -e s/set

[Wien] siteconfig Wien2k 12.1

2012-09-27 Thread Gavin Abo
) then set remotemachine = `head -1 .machine$mach[$loop]` ($remote $remotemachine cd $PWD;$t $ttt $vector_split;rm -f .lock_$lockfile[$p]) .timehf_$loop else ... Am 27.09.2012 08:34, schrieb Gavin Abo: Dear Prof. Blaha, Wien2k 12.1 users might encounter the error

[Wien] siteconfig Wien2k 12.1

2012-09-27 Thread Gavin Abo
Dear Prof. Blaha, The TASKSET for Wien2k 12.1 is not written in the parallel_options file. The two STDOUT redirects to file for USE_REMOTE in siteconfig_lapw can be changed from to the file append . Attached is my revised patch file. Kind Regards, Gavin -- next part

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