Hi, please look the following link https://lists.quantum-espresso.org/pipermail/users/2010-March/016270.html
I suppose you have the same problem, if I understood correctly. Thanks, Rita Rita Maji Research scholar School of Physical Sciences National Institute of Science Education and Research Bhubaneswar, 752050 Odisha, India On Sun, Apr 5, 2020 at 12:54 AM rekha sharma <[email protected]> wrote: > 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] > _______________________________________________ > 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
