[Wien] Need your help

Dear all I am calculating the nonlinear susceptibility tensor, please could some one tell me that what are the nonzero independent components for Triclinic Monoclinic Orthorhombic

[Wien] Problem with LSTART : Word too long

Dear all, I'm trying to perform a DFT simulation using WIEN 14.2 on a computer provided with a GPU NVIDIA corporations GF119 /GT 610 and 8 CPUs of 1.2GHz. The operation system used is Ubuntu 12.04 and the compiler is gfortran 12.04. My problem appears when I'm trying to run init_lapw. The cryst

Re: [Wien] scf2forces

Dear Gavin. as per your suggestion when i try to install the phonopy-1.10.5 the error looks like File "setup.py", line 88 with open("phonopy/version.py") as w: ^ SyntaxError: invalid syntax by giving the command line [ambeshst@IITJ_HPC phono3py-1.10.5]$ python setup.py install

[Wien] Problem with LSTART: Word too long

The "word too long" error may come from having too many or too long entries in the PATH variable. Looking at your struct file however this may be the least of your worries - an RMT of 0.02 is absurdly low and a supposedly hexagonal structure with unit cell angles of 90 degrees is a bit "unusual"

Re: [Wien] Question on spin scaling in LDA

Hi, It seems that there is a mistake for scaling with LDA. In vxclm2.f (in directory SRC_lapw0) there are these three lines: vxcu1=vxu vxu=(vxcu1*(1.d0+XC1)+vxd*(1.d0-XC1))/2.d0 vxc=(vxcu1*(1.d0-XC1)+vxd*(1.d0+XC1))/2.d0 in the 3rd line it should be "vxd" instead of