[Pw_forum] convergence is hard to achieve using PAW
Dear Ganjar, Question zero: did you achiev a convergence using ultrasoft pseudopotentials using this input? If your answer is yes, the rest of the email might not help you... I think you misunderstood the option ibrav=0. As you may see in the input data description, when you select ibrav=0, it is written you should set only A or celldm(1). If it is the case you have A, B and C and right angles, it means you cell is orthorombic (ibrav=8). Of course you may use ibrav=0, however, I am not sure if the code understand A, B and C. Maybe, you should write B and C in terms of A value into the cell_parameter card. I am not an expert using ibrav=0 (I have never used, to be honest), sorry if I told you something you already had checked. If your input is ok, you should be able to measure the atom-atom distances and be sure they are the expected ones. My guess is that you will figure out that the cell is smaller than you want: the program is just ignoring the B and C parameters. I have already had problems setting wrong cell parameters, resulting in no convergence. I hope it helped, Best regards, Filipe Dalmatti Lima PhD Candidate University of S?o Paulo, Physics Institute, Materials Physics Department, Brazil. On Monday, March 3, 2014, Ganjar Kurniawan wrote: > Dear QE users > > This is the first time I use the PAW pseudopotential. I have calculated > the system using the PAW pseudopotential, but the convergence is very hard > to achieve. I treat the system as insulator (according to the experiment) > and I have tried to vary the mixing beta value from 0.7 until 0.2 (the > latest which I give with the difference is 0.1 gradually) but the latest > result become worst than the before. > > The question is whats wrong with my input?? > how about the value of ecutrho I have given?? > > What I must to do?? > > input and output file are attached > > I hope your advice please.. > > Thank you > > Best Regard > > Ganjar Kurniawan > Bandung Institute of Technology > > -- _ Filipe Camargo Dalmatti Alves Lima PhD Student University of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. Phones:(11) 3091-6881 (USP) (11) 97408-2755 (Vivo) -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140306/1967d736/attachment.html
[Pw_forum] convergence is hard to achieve using PAW
Dear QE users This is the first time I use the PAW pseudopotential. I have calculated the system using the PAW pseudopotential, but the convergence is very hard to achieve. I treat the system as insulator (according to the experiment) and I have tried to vary the mixing beta value from 0.7 until 0.2 (the latest which I give with the difference is 0.1 gradually) but the latest result become worst than the before. The question is whats wrong with my input?? how about the value of ecutrho I have given?? What I must to do?? input and output file are attached I hope your advice please.. Thank you Best Regard Ganjar Kurniawan Bandung Institute of Technology -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment.html -- next part -- A non-text attachment was scrubbed... Name: vc-relax3.in Type: application/octet-stream Size: 2997 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: vc-relax3.out Type: application/octet-stream Size: 93350 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment-0001.obj
[Pw_forum] convergence is hard to achieve using PAW
Dear Ganjar Kurniawan, You have used both 'ibrav = 0', specified 'CELL_PARAMETERS alat' with a diagonal matrix, _and_ A/B/C/cosAB/cosAC/cosBC; this leads to the cubic cell (at least with v5.0.3 and the SVN version from QE-Forge checked out last week) crystal axes: (cart. coord. in units of alat) a(1) = ( 1.00 0.00 0.00 ) a(2) = ( 0.00 1.00 0.00 ) a(3) = ( 0.00 0.00 1.00 ) Is this what you wanted? 'degauss = 0'? Hopefully this helps you a bit further. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Tue, 4 Mar 2014, Ganjar Kurniawan wrote: > Dear QE users > > This is the first time I use the PAW pseudopotential. I have calculated the > system using the PAW pseudopotential, but the convergence is very hard to > achieve. I > treat the system as insulator (according to the experiment) and I have tried > to vary the mixing beta value from 0.7 until 0.2 (the latest which I give > with the > difference is 0.1 gradually) but the latest result become worst than the > before. > > The question is whats wrong with my input?? > how about the value of ecutrho I have given?? > > What I must to do?? > > input and output file are attached > > I hope your advice please.. > > Thank you > > Best Regard > > Ganjar Kurniawan > Bandung Institute of Technology > > >
