Re: [SIESTA-L] force and energy optimization
Dear Saswata: your calculation is not converged. Reduce DM.MixingWeight; try DM.NumberPulay 2 Moreover check if you'd need more than one k-point, in order to get convergence of forces. Good luck, Andrei Postnikov +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+ On Wed, 28 Mar 2007, Saswata Bhattacharya wrote: | dear frnds, | i have got a problem where with the siesta run i have optimized force on the atoms very easily,but the total energy is not optimized.this should not be the normal case as force is the derivative of energy..i am attaching both the input .fdf file and output .out file so that with these u can make comment and with this i will be greatly benefitted.please tell me what do i need to do to get the energy optimized. | regards, | Saswata | | | - | Heres a new way to find what you're looking for - Yahoo! Answers
[SIESTA-L] force and energy optimization
dear frnds, i have got a problem where with the siesta run i have optimized force on the atoms very easily,but the total energy is not optimized.this should not be the normal case as force is the derivative of energy..i am attaching both the input .fdf file and output .out file so that with these u can make comment and with this i will be greatly benefitted.please tell me what do i need to do to get the energy optimized. regards, Saswata - Heres a new way to find what you're looking for - Yahoo! Answers LiNH2.fdf Description: 3046358284-LiNH2.fdf S.out Description: 2456669311-S.out
Re: [SIESTA-L] generation of Psedupotential files
You have to use the makefile (could have capital M) included in the directory. Type make (no double quotes) and hopefully it will work... Otherwise you will have to change a few things in the makefile. Cheers, Marcos Respect sir I m trying to generate the pseudopotential files for water.using the procedure in user manual when I give these commands $ cd ~/siesta/pseudo/atom $ make instead of compiling pseudo potential generation program it gives this error f -0 - c- 0 aux f 95.0 auxf 95.f auxf95.f; in subroutine cal-date auxf95.f :16: call date-and-time (values=values) Expression at (^) has incorrect data type or rank for its context auxf 95.f:16 call date-and-time (values=values) Invalid token at (2) in expression or sub expression at (1) Make:*** (auxf 95.0) error1 Which is the best way to generate the Pseudo potential files as I m very new how can I practice in generating these files also¡. - TV dinner still cooling? Check out Tonight's Picks on Yahoo! TV. -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
Re: [SIESTA-L] PtN in pyrite calculation
Hello, you are using a block like this: %block LatticeVectors 1 0 0 0 1 0 0 0 1 %endblock LatticeVectors AtomicCoordinatesFormat ScaledCartesian %block AtomicCoordinatesAndAtomicSpecies 0.0.0. 1 0.50000.50000. 1 0.61500.88500.1150 2 0.88500.38500.1150 2 0.38500.38500.3850 2 0.11500.88500.3850 2 0.50000.0.5000 1 0.0.50000.5000 1 0.61500.61500.6150 2 0.88500.11500.6150 2 0.11500.61500.8850 2 0.38500.11500.8850 2 %endblock AtomicCoordinatesAndAtomicSpecies 1: Pt 2: N Engin Deligoz Gazi University Ankara/TURKEY On Wed, 28 Mar 2007 09:01:59 +0100, bipul rakshit [EMAIL PROTECTED] wrote: hello siesta user, i am doing the calculation of PtN in pyrite structure.. i got the relaxed atomic co-ordinate similar to my input... but the lattice constant and the cell angles are very different. can any body tell me how to get the things right... here i am sending some file please have a look and tell me thanks in advance - Heres a new way to find what you're looking for - Yahoo! Answers
Re: [SIESTA-L] how to calculate the values of strain tensor from forces or stress tensor?
Vasilii, thank you for advice, I'll check it. But this works only if I don't put any geometry constraints. If I want ie fix the angles, I never get even low values of stress components - only change of angles will allow that. So in this case I need to take zero stress into account. In some cases, a simple difference between deformed and undeformed stress components can improve results, but I need more accurate formula and for this I have to know the strain tensor which corresponds to stress tensor calculated by SIESTA. On 27/03/07, Vasilii Artyukhov [EMAIL PROTECTED] wrote: If your system is not too large, I'd advise that you determine the relaxed lattice constants from a series of fixed-cell calculations, especially if the system is more or less symmetrical. Although your stresses seem quite low to me, I think that the only way to improve them might be, indeed, to lower the stress tolerance. Note that since you are using a finite integration grid, no one can guarantee that you will ever get zero stresses. So, check for the integration grid cutoff as well, you might have to increase it at some point. 2007/3/27, Yurko Natanzon [EMAIL PROTECTED]: Dear siesters, I'm thinking on increasing the accuracy of calculating elastic constants (i'm interested in shear ones but it doesn't matter). First I relax a lattice to get a stress tensor zero, and then make deformations to get a new stress tensor and calculate elastic constants. But in fact the stress tensor of relaxed lattice is not zero, it has a form like this one: -0.20 -0.56 0.000233 -0.56 0.53-0.33 0.000233-0.33 0.001350 the values of this tensor in fact influence the results of elastic constant calculations. In fact, if I get +1% deformation in one direction and -1% - I may get totally different values of stress tensor. Is there a way to take the influence of zero stress tensor into account? If I'll be able to know, which strain corresponds to this stress tensor, I can find the lattice vectors of ideally relaxed lattice, and this will solve the problem. I would be grateful for any advices regarding this. Of course, I may try to set StressTolerance and Force Tolerance to some low values, but this will take much more CG steps to fully relax the lattice and much more time. Also in some cases I can't fully relax the lattice because of constraints, but need to relax only several components of stress tensor. -- Yurko Natanzon PhD Student Henryk Niewodniczański Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Kraków, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED] -- Yurko Natanzon PhD Student Henryk Niewodniczański Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Kraków, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED]
[SIESTA-L] PtN in pyrite calculation
hello siesta user, i am doing the calculation of PtN in pyrite structure.. i got the relaxed atomic co-ordinate similar to my input... but the lattice constant and the cell angles are very different. can any body tell me how to get the things right... here i am sending some file please have a look and tell me thanks in advance - Heres a new way to find what you're looking for - Yahoo! Answers preamble basis_specs === NZ= 7Mass= 14.010Charge=-0.13900E-02 Lmxo=2 Lmxkb=3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=0 vcte:65.502 rinn:4.2966 rcs:5.6352 3.0161 lambdas:1. 1. L=1 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=0 vcte:30.544 rinn:5.8128 rcs:7.2358 2.8690 lambdas:1. 1. L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=1 polorb=0 vcte:59.153 rinn: 0.14049 rcs:3.6840 lambdas:1. --- L=0 Nkbl=1 erefs: -1.3533 L=1 Nkbl=1 erefs:-0.53234 L=2 Nkbl=1 erefs: 0.23458E-02 L=3 Nkbl=1 erefs: 0.34485E-02 === /basis_specs pseudopotential_header N ca rel nc ATM 3.2.2 4-APR-06 Troullier-Martins 2s 2.00r r= 0.99/2p 3.00r r= 0.99/3d 0.00r r= 0.99/4f 0.00r r= 0.99/ /pseudopotential_header /preamble N # Symbol N # Label 7 # Atomic number 5 # Valence charge 14.01# Mass 45.6560187472# Self energy 2 5 # Lmax for basis, no. of nl orbitals 3 4 # Lmax for projectors, no. of nl KB projectors # PAOs:__ 0 2 1 0 2.00 #orbital l, n, z, is_polarized, population 5000.112929224463E-01 5.63516830071 # npts, delta, cutoff 0.0000.764727294303 0.112929224463E-010.764849820581 0.225858448926E-010.765225878847 0.338787673389E-010.765852886057 0.451716897853E-010.766731197647 0.564646122316E-010.767861294871 0.677575346779E-010.769243767961 0.790504571242E-010.770879294731 0.903433795705E-010.772768614485 0.1016363020170.774912497290 0.1129292244630.777311708634 0.1242221469090.779966969526 0.1355150693560.782878912156 0.1468079918020.78604803 0.1581009142480.789474630394 0.1693938366950.793158766236 0.1806867591410.797100186015 0.1919796815870.801298263301 0.2032726040340.805751929533 0.2145655264800.810459602349 0.2258584489260.815419111043 0.2371513713730.820627619555 0.2484442938190.826081547454 0.2597372162650.831776489459 0.2710301387120.837707134151 0.2823230611580.843867182614 0.2936159836040.850249267824 0.3049089060500.856844875722 0.3162018284970.863644269036 0.3274947509430.870636414995 0.3387876733890.877808918205 0.3500805958360.885147960038 0.3613735182820.892638246069 0.3726664407280.900262963002 0.3839593631750.908003746823 0.3952522856210.915840663766 0.4065452080670.923752205822 0.4178381305140.931715302420 0.4291310529600.939705349954 0.4404239754060.947696260628 0.4517168978530.955660532009 0.4630098202990.963569338492 0.4743027427450.971392645573 0.4855956651910.979099347562 0.4968885876380.986657428998 0.5081815100840.994034149601 0.519474432530 1.00119625211 0.530767354977 1.00811019190 0.542060277423 1.01474238671 0.553353199869 1.02105948411 0.564646122316 1.02702864416 0.575939044762 1.03261783353 0.587231967208 1.03779612752 0.598524889655 1.04253401531 0.609817812101 1.04680370384 0.621110734547 1.05057941504 0.632403656994 1.05383767101
[SIESTA-L] Ni and Co Pseudopotential
Dear Users, Would anyone have a good Ni and Co pseudopotential (gga or lda)to share? If someone does have it and is willing to share it as well, I would be thankful. best wishes, Woo-Youn
