Re: [Pw_forum] Geometry (Structural) Optimization
On Thu, Oct 22, 2015 at 8:19 PM, Bahadır salmankurt
wrote:
> in relax calculations, you must add *&cell*
>
no, it is needed only for variable-cell ("vc-relax" and "vc-md")
calculations
Paolo
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Geometry (Structural) Optimization
Hi --- &control calculation='relax', restart_mode='from_scratch', prefix='si', pseudo_dir = '../pseudo', outdir='out', * tstress = .true.tprnfor = .true.* / &system ibrav= 2, celldm(1) =10.14, nat= 2, ntyp= 1, ecutwfc =16, / &electrons conv_thr = 1.0d-10, / &ions / *&cell/* ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.28 0.28 0.28 K_POINTS AUTOMATIC 4 4 4 1 1 1 in relax calculations, you must add *&cell . *Also, you can calculate stress and force acting on atoms using * tstress = .true. , tprnfor = .true. *parameters. I chanced atomic positions intentionally. Please run the code and see what happen ! Bests 2015-10-22 18:34 GMT+03:00 Mofrad, Amir Mehdi (MU-Student) < am...@mail.missouri.edu>: > Hi Sridhar, > > Thank you for your reply. I followed your instructions on only changing > the task to both 'relax' and 'vc-relax' in my input file. However, I got > the following error for both of them: > > task # 0 > from read_namelists : error # 1 > reading namelist ions > > > Following a tutorial on the internet and according to the above error , at > first, I only added the namelist &ions and got an output (very small > output). So Again I added other parameters in the &control namelist based > on the same tutorial (without knowing what they are) and got another > output. I was wondering if you would kindly take a look at my final input > file and tell me what those parameters that I added are. > > > Here is my input file: > > > &control > calculation='relax', > > nstep= 50, <== I > added this > > etot_conv_thr= 1.d-4, <== I added this > > forc_conv_thr= 2.d-3, <== I added this > restart_mode='from_scratch', > prefix='si', > pseudo_dir = '../pseudo', > / > > &system > ibrav= 2, > celldm(1) =10.187, > nat= 2, > ntyp= 1, > ecutwfc =16, > / > > &electrons > conv_thr = 1.0d-10, > / > > &ions > > ion_dynamics = 'bfgs', <== > I added this > > pot_extrapolation= 'second_order', <== I added > this > > wfc_extrapolation= 'second_order', <== I added > this > > upscale = 100, > <== > I added this > / > ATOMIC_SPECIES > Si 28.086 Si.pz-vbc.UPF > > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.25 0.25 0.25 > > K_POINTS AUTOMATIC > 4 4 4 1 1 1 > > > Thank you, > > > Amir M. Mofrad > > University of Missouri > > > -- > *From:* pw_forum-boun...@pwscf.org on behalf > of Sridhar Sadasivam > *Sent:* Wednesday, October 21, 2015 6:51 PM > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] Geometry (Structural) Optimization > > Hi Amir, > The calculation for geometry optimization does not require data from any > previous scf runs - It is a separate calculation. You need to use the same > pw.x program that you use for scf. But just change the calculation > parameter in &control namelist to 'relax' or 'vc-relax'. Apart from that, > your input file is quite similar to that for scf. > Sridhar > Purdue University > > On Wed, Oct 21, 2015 at 7:51 PM, Mofrad, Amir Mehdi (MU-Student) < > am...@mail.missouri.edu> wrote: > >> Hi all, >> >> >> I have done an SCF calculation on a silicon unit cell and I want to do >> a structural (geometry) optimization next. The documentation for this >> purpose was not that helpful and I have a couple of questions, for >> instance should I use the data generated from the scf calculation or should >> I define a thoroughly different input file for this calculation? What is >> the command to do so? Is it the same as pw.x or something else? Any help >> would be appreciated. >> >> >> Thank you, >> >> >> Amir >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Bahadır SALMANKURT PhD student Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Geometry (Structural) Optimization
Hi Sridhar, Thank you for your reply. I followed your instructions on only changing the task to both 'relax' and 'vc-relax' in my input file. However, I got the following error for both of them: task # 0 from read_namelists : error # 1 reading namelist ions Following a tutorial on the internet and according to the above error , at first, I only added the namelist &ions and got an output (very small output). So Again I added other parameters in the &control namelist based on the same tutorial (without knowing what they are) and got another output. I was wondering if you would kindly take a look at my final input file and tell me what those parameters that I added are. Here is my input file: &control calculation='relax', nstep= 50, <== I added this etot_conv_thr= 1.d-4, <== I added this forc_conv_thr= 2.d-3, <== I added this restart_mode='from_scratch', prefix='si', pseudo_dir = '../pseudo', / &system ibrav= 2, celldm(1) =10.187, nat= 2, ntyp= 1, ecutwfc =16, / &electrons conv_thr = 1.0d-10, / &ions ion_dynamics = 'bfgs', <== I added this pot_extrapolation= 'second_order', <== I added this wfc_extrapolation= 'second_order', <== I added this upscale = 100, <== I added this / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS AUTOMATIC 4 4 4 1 1 1 Thank you, Amir M. Mofrad University of Missouri From: pw_forum-boun...@pwscf.org on behalf of Sridhar Sadasivam Sent: Wednesday, October 21, 2015 6:51 PM To: PWSCF Forum Subject: Re: [Pw_forum] Geometry (Structural) Optimization Hi Amir, The calculation for geometry optimization does not require data from any previous scf runs - It is a separate calculation. You need to use the same pw.x program that you use for scf. But just change the calculation parameter in &control namelist to 'relax' or 'vc-relax'. Apart from that, your input file is quite similar to that for scf. Sridhar Purdue University On Wed, Oct 21, 2015 at 7:51 PM, Mofrad, Amir Mehdi (MU-Student) mailto:am...@mail.missouri.edu>> wrote: Hi all, I have done an SCF calculation on a silicon unit cell and I want to do a structural (geometry) optimization next. The documentation for this purpose was not that helpful and I have a couple of questions, for instance should I use the data generated from the scf calculation or should I define a thoroughly different input file for this calculation? What is the command to do so? Is it the same as pw.x or something else? Any help would be appreciated. Thank you, Amir ___ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Geometry (Structural) Optimization
Hi Amir, The calculation for geometry optimization does not require data from any previous scf runs - It is a separate calculation. You need to use the same pw.x program that you use for scf. But just change the calculation parameter in &control namelist to 'relax' or 'vc-relax'. Apart from that, your input file is quite similar to that for scf. Sridhar Purdue University On Wed, Oct 21, 2015 at 7:51 PM, Mofrad, Amir Mehdi (MU-Student) < am...@mail.missouri.edu> wrote: > Hi all, > > > I have done an SCF calculation on a silicon unit cell and I want to do a > structural (geometry) optimization next. The documentation for this purpose > was not that helpful and I have a couple of questions, for instance should > I use the data generated from the scf calculation or should I define a > thoroughly different input file for this calculation? What is the command > to do so? Is it the same as pw.x or something else? Any help would be > appreciated. > > > Thank you, > > > Amir > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Geometry (Structural) Optimization
Hi all, I have done an SCF calculation on a silicon unit cell and I want to do a structural (geometry) optimization next. The documentation for this purpose was not that helpful and I have a couple of questions, for instance should I use the data generated from the scf calculation or should I define a thoroughly different input file for this calculation? What is the command to do so? Is it the same as pw.x or something else? Any help would be appreciated. Thank you, Amir ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
