[Wien] Problems in the 1st step of the SCF cycle of mBj

I was able to reproduce the error with your files when the fftpack routine is used in Wien2k 12.1. Ran a couple cycles, and the error did not appear when fftw3 was used instead. So a possible solution may be to use the fftw3 library. The fftw3 may be faster than the fftpack, so you probably w

[Wien] Problems in the 1st step of the SCF cycle of mBj

) CWORK(*) "complex(kind=8) C(LDC1,LDC2,N3,2)" needed too?? Lines 21-22 in SRC_lapw0/vresp.F: DOUBLE PRECISION DWORK(*) COMPLEX*16 CWORK(*) as the subroutine in SRC_lapw0/fftpack_helpers.f has "DWORK(*)" On 8/23/2012 12:58 PM, Gavin Abo wrote: >

[Wien] Problems in the 1st step of the SCF cycle of mBj

1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > > On Aug 23, 2012 6:19 PM, "Gavin Abo" <mailto:gsabo at crimson.ua.edu>> wrote: > > The situational prob

[Wien] siteconfig MPI_REMOTE

I'm confused about the parallel setup behavior of the Wien2k 12.1 siteconfig_lapw script. The message in siteconfig seems to indicate that if "y" is used for shared memory, then MPI_REMOTE = 0 (which can only be changed by editing the parallel_options file directly). However, the script gives

[Wien] Installation of parallel version of Wien2k-12.1 : Reg.

You probably should adjust the settings in siteconfig. ./siteconfig In the menu for example, select P, n, n, 0 (may not work correctly; refer to my previous mailing list post), ssh, y, enter your f90 compiler, and the -DFFTW3 can be changed in FPOPT If want to change in the Makefile manually (l

[Wien] Error in (x joint) calculating optical properties.

Use Wien2k 12.1 with the fixes or see: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 8/27/2012 6:27 AM, Masood Yousaf wrote: > Respected Wien2k Users, > > Kindly see this error message and suggest me some solution. I am using > wien2k version 11 in Work station T7500

[Wien] Error in (x joint) calculating optical properties.

at1"/and where to > put this ? /I am new in this area so kindly eleborate it . / > / > Your's Affectionately > Masood > > -------- > *From:* Gavin Abo > *To:* A Mailing list for WIEN2k use

[Wien] Error in (x joint) calculating optical properties.

--------- > *From:* Gavin Abo > *To:* A Mailing list for WIEN2k users > > *Sent:* Tuesday, August 28, 2012 12:02 AM > *Subject:* Re: [Wien] Error in (x joint) calculating optical > properties. > &g

[Wien] Fwd: problem with display of SCF results with Wi2ek version 8

Did you read the post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-August/013498.html and try changing "set data style" to "set style data" in the scripts? On 8/28/2012 12:16 AM, Muhammad Sajjad wrote: > Thank you prof. > could you let me know the solution to this problem? i have check

[Wien] Error with DOS POTS

According to the update list (http://www.wien2k.at/reg_user/updates/), there are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1. This was fixed in 12.1. Maybe this is the cause of the error. On 8/31/2012 7:24 AM, Yunguo Li wrote: > Dear Wien2k users and experts, > > I am using wi

[Wien] can't see my graph in Wien2k_12

Make sure you also have gnuplot-x11 installed. I expect the instructions at the following link for Ubuntu 12.10 will also work for 12.04: http://askubuntu.com/questions/217867/just-installed-ubuntu-12-10-and-gnuplot-wxt-terminal-doesnt-work On 2/5/2013 7:28 AM, mourad boujnah wrote: > To see t

[Wien] RMT too big

FYI, I think you are using an older Wien2k version, since Wien2k 12.1 suggests an R0 to use that is not in your lstart error message. On 2/10/2013 9:45 AM, Peter Blaha wrote: > You modified by hand a struct file nd replaced Fe by Ir. > > When you do so, you should also change R0 (heavier elements

[Wien] the difference between Zinc blende and Sphalerite structure

Sphalerite and zinc blende seems to be due to a language difference. Sphalerite is derived from the "Greek" word sphaleros meaning treacherous. Blende is a "German" word meaning blind. Both names that are used interchangeably should be because miners could not "visually" distinguish galena (

[Wien] Questions regarding xspec and optic

I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of time making the fixes to the 11.1 source code that have already been corrected in 12.1. I see the following possible problems that can be avoided by using 12.1 instead 11.1. In your step 4, you are using runsp_lapw for a "

[Wien] Questions regarding xspec and optic

run_lapw and runsp_lapw are different script files. Are both your runs with "runsp_lapw" with a case.in1c file? When you grep the script file, do you also see the following differences? Notice that there is no "set complex" in 11.1, so that it is always "normal" unless you manually change it

[Wien] Questions regarding xspec and optic

> Your simple grep does not necessarily indicate version 11.1 does not > automatically run "complex". > Do you want me send you a case with *.in1c so that you can test on > your machine? > > It is surprising that "runsp_lapw" now becomes so messy in version 1

[Wien] Error due to JRJ of atom 53 is even

There is a problem with the format or input in your struct file. Open the case.struct file in a text editor. Check atom 53, the following warning can be caused by a problem with NPT (i.e., it appears to be reading a 0 or a blank space for NPT): WARNING: JRJ of atom 53 is even:

[Wien] Questions regarding xspec and optic

>> Only 'case.symmat1up' was written. Why? Might be because you have "K" in case.inop, and the Wien2k user guide says "For K, L1, and M1 edges, *only* case.symmat1up is written...". >> ...why X Joint in the later step giving error. Might be due to the problem in the joint section of x_lapw in

[Wien] probleme mit log. ableitung

I think you should not ignore the problem in x dstart. My guess is that there might be a problem with the struct file, maybe with the RMT of one or more atom. For anyone to help further, you would have to provide the struct file. On 2/18/2013 4:08 AM, koushik pal wrote: > Dear sir, > I intended

[Wien] Intel mkl dft+fftw3

Are you saying that you cannot create libfftw3x_cdft.a on your system? The file is created on my Debian squeeze system, but I used: username at computername:/opt/intel/composer_xe_2013.1.117/mkl/interfaces/fftw3x_cdft$ sudo make libintel64 mpi=mpich2 compiler=gnu On 2/19/2013 6:05 AM, Laurence

[Wien] Syntax error in array constructor (gfortran)

I think you have to modify the code like you indicated. I made the attached patch. It removed the compile time errors, but I never tested it make sure it didn't have any runtime errors. Placed gfortran.patch (for Wien2k 12.1) into $WIENROOT, and entered: $ patch -b -p0 -i gfortran.patch On 2

[Wien] Symmetso-error

Try using the first struct file in your email with Wien2k 12.1, but with 120.1 for gamma. This is probably due to the reason mentioned at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016671.html On 2/21/2013 3:42 AM, prasenjit roy wrote: > Dear Prof Blaha, > > As

[Wien] "cat: .ieds: No such file or directory" during initso_lapw

uot; for all types after hitting "c") in response to > > >Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N > cat: .ieds: No such file or directory > > Dr. Gavin Abo pointed out --- > This comes from line 154 in the script make_inso_lapw in the $WIENROOT >

[Wien] trying to install WIEN2k on Ubuntu 12.04 64-bit

MPICH2 via Ubuntu Software Center is probably compiled with gfortran The following command in a terminal might tell you what compiler was usedto make MPICH2: mpif90 -v Most likely you should get a source package from: http://www.mpich.org/downloads/ Then, compile it with ifort (./configure, m

[Wien] Problem in calculating optical conductivity

You could try: $ export _POSIX2_VERSION=199209 $ x optic -so -up -p as described in the post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-August/011287.html On 2/23/2013 12:48 AM, Santu Baidya wrote: > Dear Wien2k users, > I am doing calculation of optical properties for a perovsk

[Wien] mbj scf error

These old posts might be helpful: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012700.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012789.html On 2/24/2013 4:04 AM, Hajar Nejati wrote: > dear hossein > I calculate scf without parallel calculations, but the error

[Wien] case.int

I think line 3 is for the "new tetra" option described on the updates page: http://www.wien2k.at/reg_user/updates/ You need line 3 so that the data is read in correctly. N (line 3 column 2) - probably stands for no broadening for "new tetra", "old tetra" broadening factor in line 2 is used If

[Wien] x optic error

Dear Prof. Blaha and Wien2k Developers, In lines 271-289 of opticpara_lapw (WIEN2k_11.1 Release 14/6/2011), should ${scratch} be added in front of $case.symmat_$i$updn, $case.mommat_$i$updn, $case.mat_diag_$i$updn, and $case.mme_$i$updn? For example, ${scratch} seems to be given in the def file

[Wien] x optic error

^M: Command not found. - Most likely the file "opticpara_lapw" was transferred from Windows to the Linux system. To remove the Windows carriage returns in the file (^M), try the following command in the Linux terminal: dos2unix $WIENROOT/opticpara_lapw If you don't have "dos2unix" on your syst

[Wien] Strange results lapwdm

May or may not help: RINDEX = 11 => r**krad for krad > 10 => :XOP 104670.12 (large number) Adding a negative sign will change the calculation: RINDEX = -11 => 1/r**krad for krad < 10 => :XOP ? (small number) File of reference: $WIENROOT/SRC_lapwdm/radint.f On 6/7/2012 7:08 AM, David Tompsett w

[Wien] error in calculation with wien2k

To remove the "libguide.so" error, try adding "-static" to the "L Linker Flags" in ./siteconfig and recompile. On 6/24/2012 9:36 AM, farouk boutaiba wrote: > Dear wien2k user; > > after instalation of wien2k code, I am getting following error while > running x nn: > > error while loading shared

[Wien] lapw2.def failed ???

Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f? You might try and see if it resolves the error. The fix was described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html On 6/24/2012 11:12 PM, susanta mohanta wrote: > Dear Prof. P. Blaha and wien2k users, > > we are

[Wien] error in calculation with wien2k

Try changing your options to: current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/9.1.023/lib/em64t -i-static -Bstatic -lguide -L/lib64 -Bdynamic -lpthread current:R_LIBS:-Bstatic -lmkl_lapack -lmkl_em64t -lguide -pthread -Bdynamic -lpthread Since your ifort/mkl is an old version, the "-static" should ha

[Wien] spin and orbital moments

1) In which coordinate system are SPI005 and ORB005 given? In Appendix C (http://www.wien2k.at/reg_user/textbooks/) of "New notes about Hyperfinefield calculations (ps)", it mentions that the subroutine /couplx/ (of lapwdm) now calculates matrices of all components of spin and orbital momentum

[Wien] spin and orbital moments

53749 were projections on the non-orthogonal > axes. That is for me the hardest thing to understand. > > Best regards, > Kateryna > > > On 29/06/12 04:49, Gavin Abo wrote: >> 1) In which coordinate system are SPI005 and ORB005 given? >> >> In Appendix C (http://

[Wien] spin and orbital moments

t 1.075 > when I insert my x, y and z into this equation! > > >From case.outsymso: > > THETA, PHI 1.57079632679490 0.955316618124509 > > and using your formula I get 0.927. > > Bests > > On 29/06/12 14:49, Gavin Abo wrote: >> That should be because

[Wien] fortran

Best to use: composerxe-2011.3.174 Search the mailing list and reference: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016045.html Of note only, update 11 of composer xe was recently released. However, Wien2k users could have issues with it as the bug fixes seem minor since up

[Wien] (no subject)

I don't understand, you would have to rephrase your question. By the way, internal drives typically use a SATA interface. The same calculation on an external drive that typically uses a USB interface would likely run slower due to the slower data transfer rate of this interface between the har

[Wien] case.epsilon from imposed case.joint with kram routine

case.joint has a specific format. You did not respect that format. For example, x kram expects to read NCOL (number of columns) and VOL (volume) in the first line of case.joint, which I believe are both real numbers. Check the case.joint created by the standard technique, it should look simil

[Wien] case.epsilon from imposed case.joint with kram routine

Method 1: You can format the data in your case.joint file "by hand" so that it matches perfectly with the case.joint file format. Method 2: You can "make your own program" to read your data in any format that you like, and then write the data in the case.joint file format. I cannot guarantee th

[Wien] Wien2k 21.1 testpara & testpara1_lapw

Users may test the following possible improvements to Wien2k 12.1. For "complex" calculations, testpara (under Utils. in w2web) and testpara1 (in w2web or command line) gives the following error that I believe it shouldn't give when a case.in1c exists and is not empty (and contains K-VECTORS FR

[Wien] "cat: .ieds: No such file or directory" during initso_lapw

exclude it by changing line 154 to: if( $localp != 'n' ) cat .ieds >> $file.inso On 2/21/2013 1:12 PM, Gavin Abo wrote: > This concerns the make_inso_lapw script in Wien2k 12.1. The same > script file is different in 11.1. > > On 2/21/2013 12:40 PM, Zhu, Jianxi

[Wien] error, end-of-file during read

If you use -DFFTW3, "mv fftw3.f03 fftw3.f03_orig" also in SRC_lapw2 and SRC_hf If you don't use -DFFTW3, apply the fft_modules.patch and vresp.patch [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html] On 3/12/2013 7:49 AM, Laurence Marks wrote: > This may not be easy to

[Wien] lapw2c unknown error

Are you using Wien2k 11.1? There was a bug in it: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html P.S. Wien2k 12.1 is basically a fixed version of 11.1. On 3/12/2013 3:34 AM, Azadeh Beiranvand wrote: > dear all wien users > I have encountered a problem in mini program for

[Wien] Reg: TELNES3 in Wien2k 12.1

Are you using the fixes described in the post: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017979.html On 3/12/2013 12:23 PM, devendranegi at jncasr.ac.in wrote: > Dear users, > > I have the following two queries in using Wien2k 12.1. > > 1)I was trying to calculate ELNES

[Wien] Nonlinear optics using WIEN2k

There is an EXCITiNG at WIEN2k package, I think you have to contact Dr. C. Ambrosch-Draxl to get it: http://amadm.unileoben.ac.at/codes_wien2k.html There also seems to be a NLO package, but you would have to contact Dr. B. Olejnik: http://www.wien2k.at/events/ws2003/downloads/ws2003_olejnik.pd

[Wien] Wien2k 12.1 testpara1_lapw & initso_lapw

itso_lapw. Attached is a patch for those using "csh". Place attached initso_lapw.patch in $WIENROOT and run in a terminal: patch -b initso_lapw initso_lapw.patch On 3/8/2013 10:38 PM, Gavin Abo wrote: > Users may test the following possible improvements to Wien2k 12.1. > >

[Wien] error in compilation

Try the following shown below. On 3/15/2013 1:01 AM, Mathrubutham Rajagopalan wrote: > Dear Developers and Users, > > Recently we purchased a DELL power edge T620 server . > We have installed Ubuntu 12.04LS OS and for the ifort and mkl we used > Composer_xe_2013.2.146 > options used: > Compiler o

[Wien] How to calculate plasma frequency with Wien2k?.

I think you can enter the Drude broadening parameters into case.injoint with option 6 or 7. Then, run x joint to get case.outputjoint with the calculated plasma frequencies. Refer to section 8.17 and 8.18 in the user guide (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). You can also

[Wien] x kgen -hf <

I think you shouldn't change it. It looks like the redklist (if statement) needs the two cp lines such that it cannot be simplified. On Mar 16, 2013 8:17 AM, "Saeid Jalali" wrote: > So in this case, can the run_kgenhf_lapw script a little bit simplifies as > follows? > > -original run_kge

[Wien] error in compilation

in, > > Thanks for your response As per your suggestion I modified but still > I am getting the same error can not open include file "mkl_vml_fi " > Will you kindly suggest > > Regards and greetings > > Rajagopalan > > On Fri, Mar 15, 2013 at 6:25

[Wien] error in lapw2 - parallel

What is the error in lapw2? The following command in a terminal while in the case directory might give you more information on the cause of the error: cat lapw2*.error On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote: > Dear developers and users, > > Greetings! > Recently we installed rece

[Wien] error in lapw2 - parallel

'old','formatted',0 > 21,'Cu.scf2','unknown','formatted',0 > 22,'Cu.rotlm', 'unknown','formatted',0 > 23,'Cu.radwf', 'unknown','formatted',0 > 26,'Cu.weigh&

[Wien] error in lapw2 - parallel

te: >> >> My guess: >> >> Since this is such a short test calculation for a parallel >> run, the NFS >> might not have written all necessary files ?? >> >> Does the error occur in a

[Wien] zfft3d.F

Full or individual package? Wien2k version? My previous response assumed full 12.1. On 11/30/2012 5:09 PM, Laurence Marks wrote: > To correct my earlier response, the current web version does have > zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I > don't want to predict wh

[Wien] zfft3d.F

k like > Peter's style. It has some entertaining matrix transformations which > are avoidable by changing the N1,N2,N3 order to N3,N2,N1. > > On Nov 30, 2012 6:21 PM, "Gavin Abo" <mailto:gsabo at crimson.ua.edu>> wrote: > > Full or individual packag

[Wien] Error in LAPW0

It means that there is a problem with the case.struct file. It could not read the "NUMBER OF SYMMETRY OPERATIONS". On 12/1/2012 12:45 AM, AJAY SINGH VERMA wrote: > Dear users, > can everybody will tell me the reason and how to remove the below error > > Error in LAPW0 > 'LAPW0' - IORD .EQ. 0

[Wien] Wien Installation

w2web continues to run unless you restart the computer, shutdown the computer, or kill the w2web process. At least, that's my experience with it. On 12/3/2012 9:16 PM, K.V.P.Lata wrote: > > I have installed Wien2K/w2web on my desktop. Things seem fine but I > cannot find the logout tab on the

[Wien] Help

Some advice: Use a 64 bit linux that you're familiar with. Intel supports only some linux distributions for their Intel Fortran compiler as listed in their release notes. For the latest 2013 release notes, go to: http://software.intel.com/en-us/articles/intel-fortran-composer-xe-2013-release-

[Wien] Question about 2D-Fermi Surface plotting

Why don't you install pgplot and plotgenc? Below are my Debian install notes, which might help. The install is most likely the same for Ubuntu. For other Linux distributions, you may have to make your own adjustments. *Installing pgplot* 1. In a terminal: sudo apt-get install pgplot5 For ot

[Wien] Problem with Sulfur RMT SnS2

When I enter your parameters into StructGen of Wien2k 12.1 and do Reduce RMT by 2%, I get the attached struct file. The RMT is 2.5 for Sn and 2.13 for S. I'm not sure why you got zero. I'm not familar with the structure, so please check in xcrysden whether the structure looks correct. Kind r

[Wien] Gd structure

Your struct file looks like it as the rounding problem mentioned before on the list (positions with 1/3 or 2/3). Run the program "x patchsymm" and see it if generates a Gd.struct_new file with the rounding fixed. On 12/16/2012 5:58 PM, Chemam fa??al wrote: > Dear Users > i'm new user to wien2k >

[Wien] Query from your JPCM paper

The paper at this link has an Eq. 4 for Ewald energy: http://dx.doi.org/10.1088/0953-8984/8/7/006 On 12/18/2012 11:38 PM, Peter Blaha wrote: > I don't know which paper you mean. > > I'm not going to check all my papers for an equ.4 . > > Am 19.12.2012 05:11, schrieb Jyoti: >> Dear Prof. Blaha

[Wien] case.r2v, case.vtotal, case.vcoul is empty file

Did you change NR2V to R2V in case.in0? On 12/19/2012 6:22 PM, liujuan804 at sina.com wrote: > Dear Prof. Blaha > In the wien2k userguide, we are told that the total or > exchange-correlation potential file can be generated by lapw0. > Today I check all results of my calculations (many cases), t

[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

A comment that may or may not be related to the problem: It looks like you are using serial mode with the fftpack. Did you try the Wien2k 12.1 patches to fft_modules.F and vresp.F on the mailing list (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html)? If not, I do not

[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

Yes, FPOPT is for mpi parallel not serial. For serial, you need for fftw3: O Compiler options:-free -mp1 -prec-div -pc80 -pad -align -traceback -DFFTW3 R R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -L/opt/local/fftw3/lib/ -lfftw3 This r

[Wien] installation errors

We don't know what compiler you are using. Assuming your using Intel Fortran Composer XE 2011 (ifort 12.x) or 2013 (ifort 13.x), you should select the I option for LINUX (Intel ifort 12.0 compiler + mkl) and use the recommend settings, except you have to change the 64 bit settings "-lmkl_lapa

[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

simple writing > statement in the lapwso.f file. > > Thanks, > > Jianxin > > > From: Gavin Abo mailto:gsabo at crimson.ua.edu>> > Reply-To: A Mailing list for WIEN2k users > <mailto:wien at zeus.theochem.tuwien.ac.at>>

[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

You're right. //I thought is might be fixed, but its free-format. I overlooked -FR, which is the same as -free. On 12/20/2012 9:56 PM, Zhu, Jianxin wrote: > Gavin, > > We should not do that. > Files like modules.f are in free format although they have the file > extension .f. > > Thanks, > > Ji

[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

Your statement in lapwso.f never runs: ! find out whether orb potential should be added (iorbpot=1) if(iunit.eq.12)then iorbpot=1 endif It gets skipped over by the goto 11 in: DO 10 I = LEN(fname), 1, -1 IF (fname(I:I) .EQ. '.') THEN IF (fnam

[Wien] skeaf installation.......

I just installed it on my Debian squeeze system by doing the following. Likely, you can do the same on other distributions such as openSUSE. username at computername:~$ wget http://www.wien2k.at/reg_user/unsupported/skeafrelease_v1p3p0_r149.tar.gz username at computername:~$ mkdir $WIENROOT/SRC

[Wien] error in compilation

In siteconfig, it looks like you might have used an unrecognized format "-libmkl_blas95.a". Try replacing "lib" with "l" for "-lmkl_blas95" or without the dash in front "libmkl_blas95.a". On 12/27/2012 11:50 AM, Chemam fa??al wrote: > Dear Wien user > in wien12 compilation with ifort 11.1 073 a

[Wien] problem in WIEN2k v11 installation

In a terminal, echo $LD_LIBRARY_PATH It should return a list that includes the path to libmkl_intel_lp64.so: /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64:/opt/intel/composer_xe_2011_sp1.9.293/compiler/lib/intel64 Most likely the path is missing, and you should be able to add a path to

[Wien] Error in Band gap calculation with mBJ

This error can result if *case.klist_band* is empty. Did you create *case.klist_band* before executing *x lapw1 -band*? (If you used *from xcrysden* from the w2web list, it requires that the file saved using *Generate k-mesh using XCrysden* have the filename *xcrysden.klist* in the *case* direc

[Wien] hup: command not found

See: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016371.html On 5/12/2012 2:48 PM, Mohamed ouaissa wrote: > Dear users of wien2k, > I have reinstalled wien2k now it's giving me in calculation "" hup: > command not found "" while calculation , can anyone tell me please > what

[Wien] Problem in optimize.job

Try adding to your compile options: -fno-whole-file You can read more about it here: http://forums.fedoraforum.org/showthread.php?t=265072 On 5/14/2012 4:05 PM, Joshua Davis wrote: > Dear Wien2k Users > > I am having trouble getting Optimize.job to run properly properly. I > have fallowed the

[Wien] problem in wien2k11 installation

The LD_LIBRARY_PATH looks like it has what it needs. I assume that the error appears in w2web. Did you kill and restart w2web? If w2web is still running from before you changed the .bashrc settings, it will not recognize the new settings. 1. *ps -ef | grep w2web* username pid 2. *kill pid* (pi

[Wien] Re : error lapw1 unit 18

The error message "can not open unit 18" seems incomplete. I can only guess that maybe you mixed a non-spin polarized and spin polarized run. See: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013366.html You can also find some other posts on the "unit 18" error by older archives

[Wien] problem in wien2k installation

When you do in a terminal: ldd $WIENROOT/lapw0 With the error, it is expected to return a list with: libmkl_intel_lp64.so => not found This would be unusual, since the LD_LIBRARY_PATH is set and the libmkl_intel_lp64.so exists as you previously reported. What I can suggest is to try the follo

[Wien] problem in wien2k 11 installation

Modify wien2k.conf, so that you have: /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 /opt/intel/composer_xe_2011_sp1.9.293/compiler/lib/intel64 The 2nd line will set the path to "libiomp5.so". Alternatively, you can add -static to link options and recompile. L Linker Flags: $(FOPT) -L$(M

[Wien] x symmetry failed

Someone more experienced may confirm, but the solution is believed to be as follows. Edit rstruct.f as described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015492.html or use the replacement file at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015369.ht

[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

Defined on line 413 of fermi.F: REAL*8 :: eb(nume,nkpt,2) ! nkpt Line 505: IF(K.GT.2*NKPT) GOTO 900 ! 2*nkpt Used on line 518: Eb(num,K,ispin)=E1 Should a factor of "2" be removed (or added) in line 505 (or 413)? On 10/1/2012 11:54 AM, Peter Blaha wrote: > I'd expect something else w

[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

The attached two patches were tested with a TiC calculation, and the results were the same, but it was not tested thoroughly on other cases. The previously reported error for a MBJ calculation also went away. If you want to use the fftpack library instead of FFTW2 or 3, you can try to use the

[Wien] x sgroup

> I am facing a problem in x sgroup of orthombhic phase CaTiO3, space group 62 > Pbnm. Do you mean the "warning" message from case.outputsgroup in w2web: warning: !!! Struct file is not consistent with space group found. sgroup found: !!! Struct file is not consistent with space group found. N

[Wien] Help Structgen Problems and Questions about MPI and ScaLAPACK

You have Li1+ and Co3+ placed at the same atomic positions X=0. Y=0. Z=0. and 0.8334 Y=0.6667 Z=0.1667. On 10/4/2012 8:44 AM, Joshua Davis wrote: > Dear all wien2k users > > I have two problems I have questions on. The first is about the > Structgen program.

[Wien] mbj-lda error

Read the previous posts on the mailing list such as: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-September/017608.html On 10/8/2012 12:29 AM, Hefei Hu wrote: > Dear all, > > I am trying to set up a mbj-lda calcula

[Wien] setrmt_lapw #5

I could be wrong, but something doesn't seem right. Can someone help clarify how the equations relate to the code? It was previously given that: V(r) = 1/vol sum_K (c_K exp (iKr) )(2) exp (iKr) = 4 pi sum_LM (i**L j_L(Kr) Y_LM(K) * Y_LM(r)(3) Combining (2) and (3), V(r) = 4 pi/vol

[Wien] setrmt_lapw #5

Thanks Prof. Blaha, after your explanation, I was able to reproduce John's plot with the attached subroutine called from lapw0. -- next part -- A non-text attachment was scrubbed... Name: asapot.f Type: text/x-fortran Size: 4750 bytes Desc: not available URL:

[Wien] Help regarding wien2k

Also, is gnuplot installed? Ref.: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013920.html On 10/12/2012 11:05 AM, Fecher, Gerhard wrote: > whatever you did, > it seems you calculated for one volume only > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to

[Wien] Regarding warning in energies for SCF calculations

You should first determine how much RAM your system has (e.g., http://www.unixtutorial.org/2008/06/physical-memory-size-in-linux/). I estimate that a computer or cluster needs greater than 16.5 GB of RAM to perform your calculation. *How RAM was estimated:* 1. In ./siteconfig, the maximum matr

[Wien] Regarding warning in energies for SCF calculations

TAG.in1 (the > default) and did not reduce it. With RKMAX 3.0 and min-RMT 0.53 (the > hydrogens) I get 11052. Therefore changing NMATMAX to (for instance) > 13000 should be enough and will fit in most clusters. > > On Mon, Oct 15, 2012 at 11:51 AM, Gavin Abo wrote: >> You should

[Wien] Problem with Zr2Ni7 NN.

From the article: http://dx.doi.org/10.1107/S0567740872004649 The lattice constants and atomic positions of Zr2Ni7 in C2/m space group are: # Comments start with # # Space Group ITA number 12 # Lattice parameters 4.698 8.235 12.193 90 95.83 90 # Number of independent atoms in the asymmetric un

[Wien] sgroup question

Dear Prof. Blaha and developers, I believe the attached struct file has appropriate parameters for the "12_B2/m" spacegroup. After I run "x sgroup" in w2web in Wien2k 12.1, it says "sgroup found: 12 (C 2/m) [unique axis c] cell choice 2". I suppose that its most likely correct, but was just cu

[Wien] Reg: Spinel structure generation

Use SETSTRU: http://www.cryst.ehu.es/cryst/setstru.html to convert your "/F/ /d/ -3 /m/ [origin 1]" parameters to "/F/ /d/ -3 /m/ [origin 2]". I believe the "origin 2" setting is used by StructGen according to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012424.html On 10/20/

[Wien] LAPW2 END - Mixer ROTDEF

Dear list, The full output that I got from Mohamed: - $ runsp_lapw hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END ROTDEF - Error > stop error - The terminal command: cat $WIEN

[Wien] LAPW2 END - Mixer ROTDEF

> 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > > On Oct 22, 2012 8:39 PM, "Gavin Abo" <mailto:gsabo at crimson.ua.edu>> wrote: > > Dear list, > >

[Wien] stubborn segmentation fault

The following post might be relevant: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html On 10/25/2012 7:21 AM, Laurence Marks wrote: > > I do not think the compilation issue is really a code problem, rather > a limit in the compiler. I am 99% certain that it is still standard

[Wien] vdW

According to the Conclusions section of the following article, the noloco code has different flavors of vdW density functionals included and can be used in combination with Wien2k. noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration techni

Re: [Wien] Problem in calculating effective mass along High symmetry direction

According the post is this link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015945.html You need to run "x lapw1 -dn". On 4/7/2013 7:54 AM, Masood Yousaf wrote: Respected Wien2k Community We are relatively inexperience in calculating effective mass. We see that some files

Re: [Wien] Problem in calculating effective mass along High symmetry direction

n.ac.at/pipermail/wien/2005-March/004823.html On 4/8/2013 1:09 AM, Masood Yousaf wrote: Respected Gavin Abo and wien Community I still get the sam result even after doing calculations with down state. Kindly have a look at the *x spaghetti (attached below). *Thank you once again Commandline:

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