[Wien] subject: 1) error in scf mixer in wien 2k.12 2) problem in giving path by x-crysden

[Gavin Abo]

A gfortran patch was previously reported:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-February/018356.html

In the post at the above link, you can copy and paste the part below 
"next part" into a new file and called it gfortran.patch, then follow 
the instructions to use the patch.

On 6/7/2013 9:16 PM, Krisna Swaroop Sharma wrote:
> Dear Prof. Marks
>                         Thank you for your prompt reply. The required 
> details for installation of WIEN 2K12.1 adopted by us are as given 
> here under:
> System: Laptop LENOVO with INTEL chip, 4Gb ram and 230 Gb hard disk
> Plate form: Ubuntu
> Compilers: gfortran and gcc
> V option chosen: gfortran and goto library
> After compilation SRC_hf was not properly compiled, which was ignored 
> by us
> LAPW0 was also showing error. To solve this error LAPW0 in WIEN2K12 
> was replaced by LAPW0 from WIEN2K10, then it worked.
> *It seems error might have occurred in SCR_hf and LAPW0 stages which 
> were not correctly compiled. We do not know how to remedy these 
> mistakes in compilation? May be some mistake we may have committed in 
> giving options.
>
> After configuration  when we run the software for TiC problem to check 
> proper installation of WIEN2K12.1, it was observed that
> * w2web works well
> * Struct_Gen also works well
> * X-XRYSDEN works well and correct structure is obtained
> * All steps of Initialize calculation work fine without any error. We 
> used w2web for initializing. We used default values, such as Potential 
> used was default 96 version, cut off energy -6.0 eV, spin up, number 
> of points 1000 and no spin polarization
>   (rmt)minxkmax=7.0, gmin=10...., gmax=12.0. No mistake or warning was 
> seen at any stage.
> * On running scf cycle for energy convergence 0.0001 and charge 
> convergence 0.001, in 1st cycle only Lapw0, Lapw1, Lapw2 and Lcore are 
> done, but it gives error for mixer and stops. The error message is:
> "error: command /root/Desktop/wien2k12/mixer mixer.def failed"
> ***glibc detected*** /root/Desktop/wien2k12/mixer:malloc(): memory 
> corruption: 0x09b12008***
> followed by Backtrace and Memory map which was sent by me in earlier mail
> > stop error calculating TiC in /root/WIEN2k/TiC on 
> serverLenovo-ideaPad-5400 with PID 21284 using WIEN2k_12.1 (Release 
> 22/7/2012) in /root/Desktop/wien2k12
> Day file was also sent in my last mail. The output of mixer in Day 
> file is:
> >mixer(04:47:29) Aborted
> 0.0u 0.0s 0.00.03 66.6% 0+0k 0+8io 0pf+ 0w
> error:command /root/Desktop/wien2k12/mixer mixer.def failed
> I hope with the details given as above some clue for the error 
> committed by us may be possible. I hope if some guidelines are 
> received we will be able to correctly compile WIEN2K12.1
> With kind regards.
> K.S.Sharma
> The IIS University