Re: [Wien] [by mistake I replies in another thread] problem in 2Doptimize.job or in my method ...
It seems you still do not know what the nn error is telling you. How much is the nearest neighbour distance reduced when you reduce from the initial structure the volume by 15 % and afterwards c/a by 9% (My guess would be more than 10%) (in addition what happens if you shift the atom with the free parameter) Try to initialize the calculation for the structure that causes the nn error and see what happens. (also try to initialize the structure with the largest volume and c/a reduction.) Which atom is affected when you use min ? How does this influence the nearest neighbour distances (which ones) ? What do you finally conclude for your RMT settings ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Mittwoch, 11. Januar 2017 22:15 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] [by mistake I replies in another thread] problem in 2Doptimize.job or in my method ... Thank you Prof. Gerhard and Lyudmila Please see my additional information (some additional queries are there): what switches do you usually use when you run a LDA+U calculation ? min -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 " why don't you use them here if you like to do a LDA+U calculation ? Now, I corrected it. you have a NN error, when does this error occur in general ? It occurs at the beginning for ERROR status in 2D_V-15.0_COA_-9.0 (-15 -10 -5 0 5 10 15 Vs. -9 -6 -3 0 3 6 9) ERROR status in 2D_V-10.0_COA_-9.0 (-10 -5 0 5 10 vs. -9 -6 3 0 3 6 9) ERROR status in 2D_V-10.0_COA_-8.0 (-10 -5 0 5 10 Vs. -8 -6 -4 -2 0 2 4 6 8) ERROR status in 2D_V-10.0_COA_-6.0 (-10 -5 0 5 10 Vs. -6 -4 -2 0 2 4 6 ) ERROR status in 2D_V-8.0_COA_-6.0 (-8 -6 -4 -2 0 2 4 6 8 Vs. -6 -4 -2 0 2 4 6) ERROR status in 2D_V-6.0_COA_-6.0 (-6 -4 -2 0 2 4 6 Vs. -6 -4 -2 0 2 4 6) The simplest (with less parameters) case was -6 -4 -2 0 2 4 6" for vol and -6%,-3%,0,3%,6% (also -6 -4 -2 0 2 4 6 ) for c/a where I encountered the nn error. Now, as per suggestions of Dr. Lyudmila, I tried to see in which file the problem was. So: In the new test, I did not encounter the nn problem for "-6 -4 -2 0 2 4 6" volume changes and -4, -2, 0 2 4 for c/a. Should I take this small value only? I wanted to optimise it for some more parameters but it giving nn error beyod these range. how much did you reduce the rmt's and what is the nearest neighbour distance for the structure with smallest volume and c/a ratio ? I reduced 5% rmts and the attached one is with this reduced rmt (CuGaO2.struct) and nn distance is; ATOM 1 Cu ATOM 3 O RMT( 1)=1.75000 AND RMT( 3)=1.5 SUMS TO 3.25000 LT. NN-DIST= 3.43911 ATOM 2 Ga ATOM 3 O RMT( 2)=1.85000 AND RMT( 3)=1.5 SUMS TO 3.35000 LT. NN-DIST= 3.73567 ATOM 3 O ATOM 1 Cu RMT( 3)=1.5 AND RMT( 1)=1.75000 SUMS TO 3.25000 LT. NN-DIST= 3.43911 For original struct, the nn distance is below (CuGaO2_orig.struct): ATOM 1 Cu ATOM 3 O RMT( 1)=1.84000 AND RMT( 3)=1.58000 SUMS TO 3.42000 LT. NN-DIST= 3.43911 ATOM 2 Ga ATOM 3 O RMT( 2)=1.95000 AND RMT( 3)=1.58000 SUMS TO 3.53000 LT. NN-DIST= 3.73567 ATOM 3 O ATOM 1 Cu RMT( 3)=1.58000 AND RMT( 1)=1.84000 SUMS TO 3.42000 LT. NN-DIST= 3.43911 what happens if you change the position of one of the atoms ? How much I change (+/-?) and for which? would you plz suggest, I will apply and test it. is the struct file the original one or the one where the calculation fails ? CuGaO2.struct is with 5% rmt reduction and CuGaO2_orig.struct is original. If you change the script then you should know what you are doing, usually it helps to read the manual to find out what the commands mean a basic knowledge on linux commands is also helpful, what means cp ? I am sorry. cp just copy one file to other and I understood now it from Prof. Lyudmila's reply. I should not change it. Did you intend to run the scf cycles several times for the same structure ? I guess not. No, I did not. I want to do 2Doptimisation and then want to apply mBJ potential with the optimised one. As Ludmilla told, it doesn't make sense to arbitrarily delete commands from the script by commenting them, in particular, if those commands do not have anything to do with the error you receive. I realised it now. Thank you for correcting me. Sincerely Bhamu Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with
Re: [Wien] [by mistake I replies in another thread] problem in 2Doptimize.job or in my method ...
> > Thank you Prof. Gerhard and Lyudmila > Please see my additional information (some additional queries are there): > > > what switches do you usually use when you run a LDA+U calculation ? >> > min -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 " > > >> why don't you use them here if you like to do a LDA+U calculation ? >> > Now, I corrected it. > >> >> you have a NN error, when does this error occur in general ? >> > > It occurs at the beginning for > ERROR status in 2D_V-15.0_COA_-9.0 (-15 -10 -5 0 5 10 15 Vs. -9 -6 -3 0 > 3 6 9) > ERROR status in 2D_V-10.0_COA_-9.0 (-10 -5 0 5 10 vs. -9 -6 3 0 3 6 9) > ERROR status in 2D_V-10.0_COA_-8.0 (-10 -5 0 5 10 Vs. -8 -6 -4 -2 0 2 4 6 > 8) > ERROR status in 2D_V-10.0_COA_-6.0 (-10 -5 0 5 10 Vs. -6 -4 -2 0 2 4 6 ) > ERROR status in 2D_V-8.0_COA_-6.0 (-8 -6 -4 -2 0 2 4 6 8 Vs. -6 -4 -2 0 2 > 4 6) > ERROR status in 2D_V-6.0_COA_-6.0 (-6 -4 -2 0 2 4 6 Vs. -6 -4 -2 0 2 4 6) > > The simplest (with less parameters) case was *-6 -4 -2 0 2 4 6" for vol > and *-6%,-3%,0,3%,6% (also -6 -4 -2 0 2 4 6 ) for c/a where I > encountered the nn error. > > Now, as per suggestions of Dr. Lyudmila, I tried to see in which file the > problem was. So: > > *In the new test, I did not encounter the nn problem for "-6 -4 -2 0 2 4 > 6" volume changes and -4, -2, 0 2 4 for c/a.* > *Should I take this small value only? **I wanted to optimise it for some > more parameters but it giving nn error beyod these range.* > > > >> how much did you reduce the rmt's and what is the nearest neighbour >> distance for the structure with smallest volume and c/a ratio ? >> > > I reduced 5% rmts and the attached one is with this reduced rmt > (CuGaO2.struct) and nn distance is; > > ATOM 1 Cu ATOM 3 O > RMT( 1)=1.75000 AND RMT( 3)=1.5 > SUMS TO 3.25000 LT. NN-DIST= 3.43911 > > ATOM 2 Ga ATOM 3 O > RMT( 2)=1.85000 AND RMT( 3)=1.5 > SUMS TO 3.35000 LT. NN-DIST= 3.73567 > > ATOM 3 O ATOM 1 Cu > RMT( 3)=1.5 AND RMT( 1)=1.75000 > SUMS TO 3.25000 LT. NN-DIST= 3.43911 > > > For original struct, the nn distance is below (CuGaO2_orig.struct): > > ATOM 1 Cu ATOM 3 O >> RMT( 1)=1.84000 AND RMT( 3)=1.58000 >> SUMS TO 3.42000 LT. NN-DIST= 3.43911 >> >> ATOM 2 Ga ATOM 3 O >> RMT( 2)=1.95000 AND RMT( 3)=1.58000 >> SUMS TO 3.53000 LT. NN-DIST= 3.73567 >> >> ATOM 3 O ATOM 1 Cu >> RMT( 3)=1.58000 AND RMT( 1)=1.84000 >> SUMS TO 3.42000 LT. NN-DIST= 3.43911 >> > > > > >> what happens if you change the position of one of the atoms ? >> > > How much I change (+/-?) and for which? would you plz suggest, I will > apply and test it. > > >> >> is the struct file the original one or the one where the calculation >> fails ? >> > > CuGaO2.struct is with 5% rmt reduction and CuGaO2_orig.struct is original. > > >> >> If you change the script then you should know what you are doing, usually >> it helps to read the manual to find out what the commands mean >> a basic knowledge on linux commands is also helpful, what means cp ? >> > > I am sorry. cp just copy one file to other and I understood now it from > Prof. Lyudmila's reply. I should not change it. > > >> Did you intend to run the scf cycles several times for the same structure >> ? I guess not. >> > > No, I did not. I want to do 2Doptimisation and then want to apply mBJ > potential with the optimised one. > > As Ludmilla told, it doesn't make sense to arbitrarily delete commands >> from the script by commenting them, >> in particular, if those commands do not have anything to do with the >> error you receive. >> > > I realised it now. Thank you for correcting me. > > > Sincerely > Bhamu > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. > C. Bhamu [kcbham...@gmail.com] > Gesendet: Dienstag, 10. Januar 2017 18:18 > An: A Mailing list for WIEN2k users > Betreff: [Wien] problem in 2Doptimize.job or in my method ... > > Dear Users > I am running the attached struct file for 2Doptimization. The structure is > hexagonal. > I am running it for PBE+U. > > First query: > Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.5 > -cc 0.0005 -fc 0.5 -I") ?? > > when I submit the 2Doptimize.job my initialised struct file changed to > the initial one and it gives me "nn error". > then I tried to comment/uncomment many lines in the script (dstart and > clmextrapol_lapw) but the problem did not solve. Finally, I uncommitted > the line "## cp
