Re: [Wien] Regarding PBE Calculation of Al2O3

Your structure is wrong. Al2O3 has a rhombohedral lattice. Please read in the UG (struct file) how to specify such a structure. (also w2web gives you hints about that): You need to give the hexagonal unit cell (as you did), but the positions of the atoms in rhombohedral coordinates (you did n

[Wien] Regarding PBE Calculation of Al2O3

Dear Wien2k users I am trying to do PBE calculations for Al2O3 by following steps 1. Genrate the structure Al2O3 Space Group :(167) Lattice Parameters: a=4.757 b=4.757 c=12.988 alpha=90=beta gamma=120 Positions : Al(0,0,0.35218) O(0.30625,0,1/4) Reduce RMT by 0% : This reduces

Re: [Wien] Fwd: Re: error in vorb

Dear Gavin & wien2k users, There is a error file uporb.eror in which "error in vorb" is written. Also, I have done x orb -up/dn & not only x orb. Also, whenever I am removing the U from V and putting U only for Ni it is running smoothly. However, on adding U to V atom it is showing th

Re: [Wien] wien2k 17.1

Happens on Ubuntu with csh : username@computername:~/WIEN2k$ which csh /bin/csh username@computername:~/WIEN2k$ dpkg -l csh Desired=Unknown/Install/Remove/Purge/Hold | Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend |/ Err?=(none)/Reinst-required (Status,Err: upperc

Re: [Wien] wien2k 17.1

Dear Sir, I just changed "#!/bin/tcsh -f" in first line on ./siteconfigure_lapw and everything went perfect on my Laptop. Sincerely Bhamu On Wed, Jul 5, 2017 at 12:01 AM, Peter Blaha wrote: > It is hard to debug for me, since I cannot reproduce the problem. > > The problem is probably the al

Re: [Wien] wien2k 17.1

It is hard to debug for me, since I cannot reproduce the problem. The problem is probably the alias update_makefiles, which spans over more than 20 lines. csh --version yileds for me: tcsh 6.18.01 Somewhere in the internet there is a hint that pre 6.15 versions may be limited to 1024 ch

[Wien] Optical property calculation when spin orbit added

Dear Prof. Blaha and developers. I am using Wien2k 14.1 version. I need to calculate the optical absorption spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling and  hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.Now I want to calculate the absorption spect

Re: [Wien] wien2k 17.1

username@computername:~/WIEN2k$ sed -n 1p siteconfig_lapw #!/bin/csh -fx username@computername:~/WIEN2k$ ./siteconfig unalias rm set name = ./siteconfig set bin = . if ! ( -d . ) set bin = . cd . set bin = `pwd` pwd alias define_installdate date >$bin/WIEN2k_INSTALLDATE alias wait echo "";echo "

Re: [Wien] wien2k 17.1

Put -fx in the first line of siteconfig and rerun. You will get a long debugging output. eventually try #!/bin/tcsh -f in the first line. Am 04.07.2017 um 15:17 schrieb Dr. K. C. Bhamu: Thank you Prof. Peter for the new version, ./siteconfig_lapw give me the error on the terminal wit

Re: [Wien] wien2k 17.1

Thank you Prof. Peter for the new version, ./siteconfig_lapw give me the error on the terminal without any output: *Word too long.* How to short out this issue? Regards Bhamu On Tue, Jul 4, 2017 at 5:29 PM, Peter Blaha wrote: > Dear wien2k users, > > A new version of wien2k has been relea

[Wien] wien2k 17.1

Dear wien2k users, A new version of wien2k has been released and is available for download. Wien2k_17.1 contains all known bug fixes and in addition several new features and enhancements (see http://www.wien2k.at/reg_user/updates). In particular there is a new non-local van der Waals module a

Re: [Wien] Comparison of total energy from mBJ calculations

But you should have a good reason why you do this mBJ potentials are a priori NOT GOOD DFT ground state potentials and for most materials PBE-GGA will give a better electron density than mBJ. There are a few exceptions, eg. when PBE gives you a metal, but mBJ an insulator leading to some

Re: [Wien] Comparison of total energy from mBJ calculations

mBJ is only a potential and not an energy functional. By default, this is LDA which is used for the energy. LDA is not the most accurate functional for total energy, but you can use another functional for the energy (still keeping mBJ for exchange potential and LDA for correlation potential). On

[Wien] Comparison of total energy from mBJ calculations

Dear Prof. Peter Blaha, I am using mBJ exchange potential to perform calculations on Heusler compounds in Wien2k 16.1. My question is, Is it correct , for instance, to compare the total energies of ferromagnetic and anti-ferromagnetic state of the same compound to know the right ground state of th

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

No. On 07/03/2017 03:11 PM, Osama Yassin wrote: Thanks... I hope Wien2k_17 will come with hf+soc enabled.. Get Outlook for Android *From:* Wien on behalf of Peter Blaha *Sent:* Monday, July 3, 20