[Wien] Error in Band gap calculation with mBJ

Respected Prof. Mark and Wien2k users In my calculations mBJ-GGA was successfully executed after that I get this error in first step of band gap calulation i,e.x lapw1 -band Error in LAPW1 ?'INILPW' - Invalid k-point file on unit?? 4?? ?'LAPW1' - INILPW

[Wien] structure file runs without error on SCF but same structure file gives error on optimization

Dear and Respected Wien2k users During first cycle of optimization the fallowing error appears Error in LAPW1 ?'NN' - overlapping spheres ?'NN' - RMT( 1)=2.2 AND RMT( 3)=1.2??? ?'NN' - SUMS TO 3.4 GT NNN-DIST= 3.33304?? It is worthy to note that same

[Wien] How to read Electron density Plot ?

Dear Stefan Thank you very much . If its convenient for you Do provide me some steps that how can I draw the plane with the computed electron density directly in the 3D view of the crystal ? From: Stefaan Cottenier Stefaan.Cottenier at UGent.be To: A Mailing

[Wien] how to see exact values of refractive index, extinction coefficient, optical conductivity, Reflectivity and absorbtivity ?

Dear All Respected users kindly guide me how to see exact values of refractive index, extinction coefficient,optical conductivity,Reflectivity and absorbtivity ? Thank you all -- next part -- An HTML attachment was scrubbed... URL:

[Wien] How to read Electron density Plot ?

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 (Z=13) and Oxygen (Z=8). The total no of atoms in my cell are 14 cosisting of 8 oxygen, 4 Aluminium and 2 Copper

[Wien] How to read Electron density Plot ?

, 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 (Z=13) and Oxygen (Z=8). The total no of atoms in my