[Wien] Serial installation of WIENNCM

Dear all, I am not able to install(serial installation) WIENNCM package in my system. To compile the WIENNCM I have used the following OPTIONS file , current:FOPT:-FR -mp -w -I/opt/intel/mkl/include current:FPOPT:-FR -mp -w -I/opt/intel/mkl/include current:LDFLAGS:-L/opt/intel/mkl/lib/i

Re: [Wien] berryPI

The essence of electronic polarization is that it is a “relative” quantity, i.e., its calculation (and measurement too) requires a reference point. The reference structure is not always centrosymmetric. An example of non-centrosymmetric reference structure is zinc-blende GaN that is taken as P=0

Re: [Wien] w2web: 'no command found'

Is $WIENROOT defined in the terminal (echo $WIENROOT)? Does the symbolic link for w2web exist in $WIENROOT and w2web script in $WIENROOT/SRC_w2web (ls -l $WIENROOT/w2web $WIENROOT/SRC_w2web/w2web)? On 9/7/2015 4:17 AM, Naseem Hassan wrote: Dear All, Kindly help us understanding this strange

[Wien] w2web: 'no command found'

Dear All, Kindly help us understanding this strange problem. After working fine all of a sudden when we want to initiate wien2k via terminal using 'w2web' command then the terminal indicates that 'no command found'. Wien2k is not installed as root. we tried w2web command with root as well as with

Re: [Wien] EFG dependence on magnetic field

Thank you veru much Dear Gavin On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo wrote: > Yes > > On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok now for B-ext applied at 32 degree angle with x-axis?

Re: [Wien] EFG dependence on magnetic field

Yes On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0 BRO

Re: [Wien] EFG dependence on magnetic field

Dear Gavin Bundle of thanks for such a helping reply. Are the case.inorb and case.indm files are ok now for B-ext applied at 32 degree angle with x-axis? == case.inorb = 3 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, m

[Wien] berryPI

Dear all I have studied some papers whose authors are S.J.Ahmed or O.Rubel in which building the centrosymmetric and noncentrosymmetric structure for the calculation of spontaneous polarization has been explained, but it is still ambiguous for me. Could you please help me whether the noncentr