[Wien] random phase approximation with or without local field effects??

2015-07-12 Thread Hajar Nejati
Dear wien2k developers,I have a question please: I know that the calculating of optical properties in WIEN2k code is based on the random phase approximation (RPA).I want to know that  wien2k's RPA includes local field effects or no. Thnaks in advance

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Paresh Chandra Rout
Thank you very much. Now I am able to run it successfully . On Sun, Jul 12, 2015 at 8:47 PM, Gavin Abo gs...@crimson.ua.edu wrote: The BFO.inso file will not work, because the X's should be replaced by a number [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html ].

Re: [Wien] random phase approximation with or without local field effects??

2015-07-12 Thread Peter Blaha
No, there are no local field corrections. Am 12.07.2015 um 22:22 schrieb Hajar Nejati: Dear wien2k developers, I have a question please: I know that the calculating of optical properties in WIEN2k code is based on the random phase approximation (RPA). I want to know that wien2k's RPA

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Paresh Chandra Rout
Thank you for the reply. Here I am providing the information about the installation of wien2k_14.2 current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io

Re: [Wien] core leakage problem

2015-07-12 Thread Laurence Marks
A few points: a) Your Si-H distance is too small, it should be about 1.45 Angstroms and you have 1.0 Angstroms. With a better value most of your problems will probably go away. b) To do a surface calculation you must use the DFT equilibrium lattice parameters, not the bulk ones. If you do not

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Lyudmila Dobysheva
On 12.07.2015 12:31, Paresh Chandra Rout wrote: And I have also attached some files of my system . Still: Gavin Abo The given information is not enough to help. 1) File case.inso is under greatest suspicion, check and send it. 2) make in terminal x lapwso -p -up -c Check the output, it

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Paresh Chandra Rout
First of all thank you for the helpful suggestion. According to your advice I ran the *x lapwso -p -up -c *and got the following error ERROR IN OPENING UNIT: 54 FILENAME: * BFO.energydn* STATUS: old FORM:formatted OPEN FAILED 0.038u 0.031s 0:00.13 46.1% 0+0k

[Wien] core leakage problem

2015-07-12 Thread Muhammad Sajjad
Dear All I am performing structural relaxation for Si (100) with H at its top and bottom (structure is attached, vacuum is 12 A). I have inspect the mailing list in detail (like http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Gavin Abo
The BFO.inso file will not work, because the X's should be replaced by a number [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html ]. On 7/12/2015 8:21 AM, Paresh Chandra Rout wrote: First of all thank you for the helpful suggestion. According to your advice I ran