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

[Krisna Swaroop Sharma]

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
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