<div dir="ltr">Dear Prof. Marks<div style> Thank you for your prompt reply. The required details for installation of WIEN 2K12.1 adopted by us are as given here under:</div><div style>System: Laptop LENOVO with INTEL chip, 4Gb ram and 230 Gb hard disk</div>
<div style>Plate form: Ubuntu</div><div style>Compilers: gfortran and gcc</div><div style>V option chosen: gfortran and goto library</div><div style>After compilation SRC_hf was not properly compiled, which was ignored by us </div>
<div style>LAPW0 was also showing error. To solve this error LAPW0 in WIEN2K12 was replaced by LAPW0 from WIEN2K10, then it worked.</div><div style>*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.</div>
<div style><br></div><div style>After configuration when we run the software for TiC problem to check proper installation of WIEN2K12.1, it was observed that </div><div style>* w2web works well</div><div style>* Struct_Gen also works well</div>
<div style>* X-XRYSDEN works well and correct structure is obtained</div>* 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<div>
(rmt)minxkmax=7.0, gmin=10...., gmax=12.0. No mistake or warning was seen at any stage.<br><div style>* 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:</div>
<div style>"error: command /root/Desktop/wien2k12/mixer mixer.def failed"</div><div style>***glibc detected*** /root/Desktop/wien2k12/mixer:malloc(): memory corruption: 0x09b12008***</div><div style>followed by Backtrace and Memory map which was sent by me in earlier mail</div>
<div style>> 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</div><div style>Day file was also sent in my last mail. The output of mixer in Day file is:</div>
<div style>>mixer(04:47:29) Aborted</div><div style>0.0u 0.0s 0.00.03 66.6% 0+0k 0+8io 0pf+ 0w</div><div style>error:command /root/Desktop/wien2k12/mixer mixer.def failed</div><div style>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</div>
</div><div style>With kind regards.</div><div style>K.S.Sharma</div><div style>The IIS University</div></div>