Re: [Wien] QTLB error in SOC+U calculation

2016-01-14 Thread Gavin Abo
Did you do a save_lapw between your steps 1 and 2 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html ]? Step 2, you prepared all your files manually? There is script initso_lapw that you can use for that [

Re: [Wien] QTLB error in SOC+U calculation

2016-01-14 Thread Muhammad Sajjad
Yes I did save lapw Use initso Wien2k 14.2 On Thursday, 14 January 2016, Gavin Abo wrote: > Did you do a save_lapw between your steps 1 and 2 [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html > ]? > > Step 2, you prepared all your files

Re: [Wien] QTLB error in SOC+U calculation

2016-01-14 Thread Peter Blaha
>> SImple scf runs well but this appear in soc+U in cycle 2 as: >> hup: Command not found. >> LAPW0 END >> LAPW1 END >> LAPW1 END >> LAPWSO END >> LAPW2 END >> LAPW2 END >> LAPWDM

Re: [Wien] QTLB error in SOC+U calculation

2016-01-14 Thread Gavin Abo
I see no issue. SO mixes the spin up and down together [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03696.html ], such that case.energysoup and case.energysodn are the same [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09685.html ]. I remember

Re: [Wien] QTLB error in SOC+U calculation

2016-01-14 Thread Muhammad Sajjad
Dear Prof. Balah I followed the instructions: 1. run normal scf. It was spin-polarized case and I found different scf.energyup and scf.energydn. 2. initso 3. runsp -so It is done but when I checked the difference of scf.energysoup and scf.energysodn there is no difference. May I know the issue?

[Wien] QTLB error in SOC+U calculation

2016-01-13 Thread Muhammad Sajjad
Dear All HOw to solve the issue of appearing QTLB erro in soc+U calculation? SImple scf runs well but this appear in soc+U in cycle 2 as: hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPWSO END LAPW2 END LAPW2 END LAPWDM END CORE END CORE END MIXER END in cycle 2ETEST:

Re: [Wien] QTLB error in SOC+U calculation

2016-01-13 Thread Muhammad Sajjad
What I did is 1. run simple scf (spin polarized) 2. prepared inputs for SOC and U. 3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001 The required files are attached herewith. In structure I have Te3BiPr On Thu, Jan 14, 2016 at 11:38 AM, Lyudmila Dobysheva wrote: > The program came

Re: [Wien] QTLB error in SOC+U calculation

2016-01-13 Thread Lyudmila Dobysheva
The program came to a wrong way. Why? Nobody can guess without information. Start from sending files case.inorb, indm, struct; maybe some other files also have to be sent... Did you used soc in "SImple scf" that runs well? If not - send case.inso. Best wishes Lyudmila Dobysheva