Re: [SIESTA-L] How to define Bulk Modulus
Respected Sir (Prof.(s) Dr. S. Auluck and Andrei Postnikov) Many thanks for giving me proper guidelines to execute mur_fit.f. As I defined unit cell volume in Bohr^3. Is it same to (a.u.)^3 ? It is reporting one value as BP. Does it mean B' (dB/dP) ? Regards, Sushil Auluck [EMAIL PROTECTED] wrote: nidhi, try ifort.. s.auluck -- Prof. Sushil Auluck Phone: +91-512-6798177(Home) Department of Physics+91-512-6796148/7092(Work) Indian Institute of Technology Mobile: +91-9305548667 Kanpur 208016 (UP) e-mail: [EMAIL PROTECTED] Indiae-mail: [EMAIL PROTECTED] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html - Forgot the famous last words? Access your message archive online. Click here.
Re: [SIESTA-L] How to define Bulk Modulus
Respected Andrei Sir, I have run mur_fit.f this program on the bash shell using f77 complier. It displays the following error mur_fit.f: In program `mur_fit': mur_fit.f:117: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, ^ Invalid declaration of or reference to symbol `murna' at (^) [initially seen at (^)] mur_fit.f: In subroutine `lmdif': mur_fit.f:117: warning: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, 1 mur_fit.f:222: (continued): subroutine lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn, 2 Argument #1 (named `fcn') of `lmdif' is a subroutine at (2) but is passed by reference at (1) [info -f g77 M GLOBALS] [EMAIL PROTECTED] Desktop]$ f77 mur_fit.f mur_fit.f: In program `mur_fit': mur_fit.f:117: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, ^ Invalid declaration of or reference to symbol `murna' at (^) [initially seen at (^)] mur_fit.f: In subroutine `lmdif': mur_fit.f:117: warning: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, 1 mur_fit.f:222: (continued): subroutine lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn, 2 Argument #1 (named `fcn') of `lmdif' is a subroutine at (2) but is passed by reference at (1) [info -f g77 M GLOBALS] Is error because of bash shell or compiler. If yes then which compiler should I use ? Please guide me. Regards, Nidhi Andrei Postnikov [EMAIL PROTECTED] wrote: Nidhi: if you are only interested in the E(a) curve, why are you doing MD annealing? You only need a sequence of ~10 static calculations MD.TypeOfRun CG# Default value MD.NumCGsteps 0 (the TypeOfRun does not really matter, but you do not need more than the initial step in whatever kind of MD!) for values of lattice constants within several % around the equilibrium, then you fit the results (total energy) to the Murnaghan (or other) equation of state and you get bulk modulus and its derivative immediately from the fit. If you don't have your favourite fitting progran use mine, http://www.home.uni-osnabrueck.de/apostnik/Software/mur_fit.f (have a look at the fitting curve vs. your data points before believing in the numbers you get from the fit!) The interval of A= 5 to 7 Ang might be OK to localize the minimum, but for a clean fit you'd need much more densely situated points just around the minimum. Good luck, Andrei +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+ On Wed, 23 Apr 2008, Nidhi Sharma wrote: | Dear users, | | I am trying to find the Energy vs alat curve for the B1 phase of LaAs. For this I set the MD. type of run Anneal and Target pressure set to 0.0 GPa and vary the value of alat from 5 to 7 Ang in steps of 0.1. | | MD.TypeOfRun Anneal | MD.AnnealOption Pressure | MD.TargetPressure 0.0 GPa | MD.TauRelax 100.0 fs | MD.BulkModulus100.0 Ry/Bohr**3 | MD.MaxStressTol 0.1 GPa | MD.VariableCell .true. | | I have given default value of Bulk Modulus in .fdf file. What values should I given for MD.BulkModulus in .fdf file. | I got the different energies and pressure for different alat and got the optimal alat. The .out file also report some data in Ry/Bohr**3. I think it is bulk modulus and how we will get the first pressure derivative of Bulk Modulus ? | | Please guide me. | | Thanks in anticipation, | | Nidhi Sharma | - Bring your gang together. Do your thing. Find your favourite Yahoo! Group.
Re: [SIESTA-L] How to define Bulk Modulus
Nidhi: I just tried it again; the file compiles smoothly with ifort and with g77. (g77 complained, however, about unresolved reference to eos2 which was declared as external, but is not present. This declaration should be removed. This does not seem to be your case, though). Otherwise I don't know, sorry. Best regards Andrei I have run mur_fit.f this program on the bash shell using f77 complier. It displays the following error mur_fit.f: In program `mur_fit': mur_fit.f:117: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, ^ Invalid declaration of or reference to symbol `murna' at (^) [initially seen at (^)] mur_fit.f: In subroutine `lmdif': mur_fit.f:117: warning: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, 1 mur_fit.f:222: (continued): subroutine lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn, 2 Argument #1 (named `fcn') of `lmdif' is a subroutine at (2) but is passed by reference at (1) [info -f g77 M GLOBALS] [EMAIL PROTECTED] Desktop]$ f77 mur_fit.f mur_fit.f: In program `mur_fit': mur_fit.f:117: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, ^ Invalid declaration of or reference to symbol `murna' at (^) [initially seen at (^)] mur_fit.f: In subroutine `lmdif': mur_fit.f:117: warning: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, 1 mur_fit.f:222: (continued): subroutine lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn, 2 Argument #1 (named `fcn') of `lmdif' is a subroutine at (2) but is passed by reference at (1) [info -f g77 M GLOBALS] Is error because of bash shell or compiler. If yes then which compiler should I use ? Please guide me. Regards, Nidhi
Re: [SIESTA-L] How to define Bulk Modulus
Respeted Andrei Sir, I tried it again with g77 (earlier tried with f77) and got the error as listed below [EMAIL PROTECTED] Desktop]$ g77 mur_fit.f mur_fit.f: In program `mur_fit': mur_fit.f:117: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, ^ Invalid declaration of or reference to symbol `murna' at (^) [initially seen at (^)] mur_fit.f: In subroutine `lmdif': mur_fit.f:117: warning: call lmdif(murna,m,n,x,y,ftol,ftol,ftol,maxfev,epsfcn,diag,mode, 1 mur_fit.f:222: (continued): subroutine lmdif(fcn,m,n,x,fvec,ftol,xtol,gtol,maxfev,epsfcn, 2 Argument #1 (named `fcn') of `lmdif' is a subroutine at (2) but is passed by reference at (1) [info -f g77 M GLOBALS] I again request you to spare your time to help solving this problem. Regards, - From Chandigarh to Chennai - find friends all over India. Click here.
Re: [SIESTA-L] How to define Bulk Modulus
hi, just give the command...ifort mur_fit.f everything runs ok and you will find a file a.out then give the command .. ./a.out s.auluck -- Prof. Sushil Auluck Phone: +91-512-6798177(Home) Department of Physics +91-512-6796148/7092(Work) Indian Institute of Technology Mobile: +91-9305548667 Kanpur 208016 (UP) e-mail: [EMAIL PROTECTED] India e-mail: [EMAIL PROTECTED] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html
Re: [SIESTA-L] How to define Bulk Modulus
nidhi, try ifort.. s.auluck -- Prof. Sushil Auluck Phone: +91-512-6798177(Home) Department of Physics +91-512-6796148/7092(Work) Indian Institute of Technology Mobile: +91-9305548667 Kanpur 208016 (UP) e-mail: [EMAIL PROTECTED] India e-mail: [EMAIL PROTECTED] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html
[SIESTA-L] How to define Bulk Modulus
Dear users, I am trying to find the Energy vs alat curve for the B1 phase of LaAs. For this I set the MD. type of run Anneal and Target pressure set to 0.0 GPa and vary the value of alat from 5 to 7 Ang in steps of 0.1. MD.TypeOfRun Anneal MD.AnnealOption Pressure MD.TargetPressure 0.0 GPa MD.TauRelax 100.0 fs MD.BulkModulus100.0 Ry/Bohr**3 MD.MaxStressTol 0.1 GPa MD.VariableCell .true. I have given default value of Bulk Modulus in .fdf file. What values should I given for MD.BulkModulus in .fdf file. I got the different energies and pressure for different alat and got the optimal alat. The .out file also report some data in Ry/Bohr**3. I think it is bulk modulus and how we will get the first pressure derivative of Bulk Modulus ? Please guide me. Thanks in anticipation, Nidhi Sharma - Bring your gang together. Do your thing. Find your favourite Yahoo! Group.
Re: [SIESTA-L] How to define Bulk Modulus
Nidhi: if you are only interested in the E(a) curve, why are you doing MD annealing? You only need a sequence of ~10 static calculations MD.TypeOfRun CG# Default value MD.NumCGsteps 0 (the TypeOfRun does not really matter, but you do not need more than the initial step in whatever kind of MD!) for values of lattice constants within several % around the equilibrium, then you fit the results (total energy) to the Murnaghan (or other) equation of state and you get bulk modulus and its derivative immediately from the fit. If you don't have your favourite fitting progran use mine, http://www.home.uni-osnabrueck.de/apostnik/Software/mur_fit.f (have a look at the fitting curve vs. your data points before believing in the numbers you get from the fit!) The interval of A= 5 to 7 Ang might be OK to localize the minimum, but for a clean fit you'd need much more densely situated points just around the minimum. Good luck, Andrei +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+ On Wed, 23 Apr 2008, Nidhi Sharma wrote: | Dear users, | | I am trying to find the Energy vs alat curve for the B1 phase of LaAs. For this I set the MD. type of run Anneal and Target pressure set to 0.0 GPa and vary the value of alat from 5 to 7 Ang in steps of 0.1. | | MD.TypeOfRun Anneal | MD.AnnealOption Pressure | MD.TargetPressure 0.0 GPa | MD.TauRelax 100.0 fs | MD.BulkModulus100.0 Ry/Bohr**3 | MD.MaxStressTol 0.1 GPa | MD.VariableCell .true. | | I have given default value of Bulk Modulus in .fdf file. What values should I given for MD.BulkModulus in .fdf file. | I got the different energies and pressure for different alat and got the optimal alat. The .out file also report some data in Ry/Bohr**3. I think it is bulk modulus and how we will get the first pressure derivative of Bulk Modulus ? | | Please guide me. | | Thanks in anticipation, | | Nidhi Sharma |
