Thank you Sir/Madam, It worked for me. I have changed all cell vectors by +/-1%. How I can estimate the %change in the volume? Or I should ask if I change all cell vectors by +/-1% then how the volume will change based on these new parameters for monoclinic structure? I see volume is changes by around 2-3%. for moclinic case the V is calculated by a*b*c*sin(beta). But I am not able to get this volume value from the QE.in file? Could you please elaborate it?
-1% bravais-lattice index = 0 lattice parameter (alat) = 11.5206 a.u. unit-cell volume = 4358.0284 (a.u.)^3 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.471829 1.069357 0.000000 ) a(3) = ( 0.000000 0.000000 2.665261 ) 0% bravais-lattice index = 0 lattice parameter (alat) = 11.6370 a.u. unit-cell volume = 4491.4283 (a.u.)^3 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.471829 1.069357 0.000000 ) a(3) = ( 0.000000 0.000000 2.665261 ) 1% bravais-lattice index = 0 lattice parameter (alat) = 11.7534 a.u. unit-cell volume = 4627.5231 (a.u.)^3 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.471829 1.069357 0.000000 ) a(3) = ( 0.000000 0.000000 2.665261 ) Once again, thank you very much for giving time to my query. I hope for consistent help in future also. Best Wishes, Ms. Rekha On Sat, Apr 4, 2020 at 5:43 PM Rita Maji <[email protected]> wrote: > Hi, > Both way it should work, as you mentioned above. You can check the volume > in your output files. > > Thanks, > Rita > > Rita Maji > Research scholar > School of Physical Sciences > National Institute of Science Education and Research > Bhubaneswar, 752050 > Odisha, India > > > On Fri, Apr 3, 2020 at 4:38 PM rekha sharma <[email protected]> > wrote: > >> Dear All, >> >> Hope you are healthy during this hard time of COVID-19. >> >> I want to do some scf calculations at a slightly larger volume and >> smaller volume than the equilibrium volume to compute gruneisen parameter. >> I tried with two different approaches to calculate the volume and for >> both the cases my celldm's are different. >> I am seeking your expert guidance to choose the approach which is correct >> one. >> >> My system is with ibrav=-12 where the QE.in file adopts below geometry. >> ... >> &SYSTEM >> ecutrho = 560 >> ecutwfc = 70 >> ibrav = 0 >> nat = 20 >> ntyp = 3 >> / >> ... >> CELL_PARAMETERS angstrom >> 6.962369043 0.000000000 -0.001331115 (This 0.001331115 is deviated >> after vc-relax) >> 0.000000000 7.866710453 0.000000000 >> -6.770669758 0.000000000 9.932067578 >> >> >> In one of the approach I used celldm(1)= 1.870829, 1.88973, 1.908623 >> [converted values of 0.99, 1, 1.01 in Bohr] for minus, orig and plus volume >> deviation whereas I kept my cell parameters as such as above >> >> In this case the celldm's are >> Minus original >> Plus >> celldm(1)= 18.5821709383, 18.7699067564, 18.9575631139 >> celldm(2)= 0.7920102607, 0.7920102607, 0.7920102607 >> celldm(3)= 0.7009623470, 0.7009623470, 0.7009623470 >> celldm(5)= 0.0191088849, 0.0191088849, 0.0191088849 >> In this case celldm's 2,3,5 are same. >> >> while in other case I changes Crystal lattice vectors V1 only by +/-1% >> without defining celldm under &SYSTEM >> In this case my celldm's are >> minus 1% Orig >> Plus 1% >> celldm(1)= 18.7677900578, 18.7698683460, 18.7728685334 >> celldm(2)= 0.7920979656, 0.7920102607, 0.7918836856 >> celldm(3)= 0.6940295700, 0.7009623470, 0.7078588256 >> celldm(5)= 0.0120986705, 0.0191088849, 0.0261162263 >> here celldm's 2,3,5 are different and celldm(1) is different than I have >> in the case 1st. >> >> Can you please guide me how to set my volume at slightly larger volume >> and smaller volume than the equilibrium volume ? >> Your help will be very helpful for me and I will be grateful to you all. >> >> Thank you very much in advance. >> >> Best wishes >> >> Ms. Rekha >> Teaching Assistant, >> Department of Physics >> RK college, Jaipur, India >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Best wishes Ms. Rekha Teaching Assistant, Department of Physics RK college, Jaipur, India Mob.: +11 90-95 790 71 697 Email: [email protected]
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