Thanks, Yves and Giuseppe for suggestions,
I tried both bulk and isolated atom calculations with tighter parameters. But the cohesive energy obtained is still -5.27 eV ( when the experimental value is -4.85 eV). I found the value reported in PHYSICAL REVIEW B 87, 214102 (2013) PBE, PEBSol etc.. produced same value that i could calculate. I am trying to build MD* EAM potential* using *GULP*. *I would like to ask the community* that, is there any software/ programs which can directly take files from quantum espresso to build potentials ( Just like VASP has). As Yves suggested before, I am planning to build the potential using any other observable if cohesive energy can't be produced accurately. All suggestions are welcome. Thanks & Regards, *------------------------------------------------------------------------------------------------------* Ajmalghan MUTHALI Post doctorate researcher Laboratoire ICB UMR 6303 CNRS-Université de Bourgogne 9 Avenue Alain Savary, BP 47870 F-21078 DIJON Cedex, France Tel: +33-(0)7.69.28.19.91 Email : [email protected] On Tue, Nov 12, 2019 at 4:08 PM Yves Ferro <[email protected]> wrote: > Yes but for *calculation* I can read *scf* instead of* vc-relax*. > > It should be: > &control > calculation = vc-relax > ….. > > &cell > cell_dofree = « volume » or « ibrav » > > Fixing *force_conv_thr* is useless and you should have a warning in the > output. > It seems that you are only running a scf calculation, which is valid for a > single atom, not for the bulk. > > The a and c parameter you will compute will be another way to compare to > experimental values. > > Yves > > > > Le 12 nov. 2019 à 15:45, Ajmal Ghan <[email protected]> a écrit : > > Thank you for your email, > > I have performed convergence studies ( both on 1x1 and 2x2 unit cell) for > k-point, wave-function cutoff, smearing. > > *Here is the input for Ti bulk*, > > &control > calculation = 'scf' > restart_mode = 'from_scratch' > pseudo_dir = '/work/shared/s-tih/pseudo/' > prefix = 'Ti2_deg4_40_8k' > wf_collect = .true. > tstress = .true. > tprnfor = .true. > forc_conv_thr = 1.0d-5 > verbosity = 'high' > / > &system > ibrav = 4 > a = 2.950,b=2.950,c=4.81735,cosbc=0,cosac=0,cosab=-0.5 > nat = 2 > ntyp = 1 > ecutwfc = 40 > ecutrho = 320 > occupations = 'smearing', smearing='mp', degauss=0.04D0 > / > &electrons > diagonalization = 'cg' > mixing_beta = 0.3d00 > conv_thr = 1.0d-7 > > / > ATOMIC_SPECIES > Ti 47.8670 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF > > > ATOMIC_POSITIONS (crystal) > Ti 0.666 0.333 0.7500 > Ti 0.333 0.666 0.2500 > > K_POINTS {automatic} > 8 8 5 0 0 0 > > *And the output*, > > > .................................................................................................................. > bravais-lattice index = 4 > lattice parameter (alat) = 5.5747 a.u. > unit-cell volume = 245.0076 (a.u.)^3 > number of atoms/cell = 2 > number of atomic types = 1 > number of electrons = 24.00 > number of Kohn-Sham states= 16 > kinetic-energy cutoff = 40.0000 Ry > charge density cutoff = 320.0000 Ry > convergence threshold = 1.0E-07 > mixing beta = 0.3000 > number of iterations used = 8 plain mixing > Exchange-correlation = PBE ( 1 4 3 4 0 0) > > celldm(1)= 5.574692 celldm(2)= 1.000000 celldm(3)= 1.633000 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( -0.500000 0.866025 0.000000 ) > a(3) = ( 0.000000 0.000000 1.633000 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( 1.000000 0.577350 0.000000 ) > b(2) = ( 0.000000 1.154701 0.000000 ) > b(3) = ( 0.000000 0.000000 0.612370 ) > > > PseudoPot. # 1 for Ti read from file: > /work/shared/s-tih/pseudo/Ti.pbe-spn-rrkjus_psl.1.0.0.UPF > MD5 check sum: e281089c08e14b8efcf92e44a67ada65 > Pseudo is Ultrasoft + core correction, Zval = 12.0 > Generated using "atomic" code by A. Dal Corso v.6.2.2 > Using radial grid of 1177 points, 6 beta functions with: > l(1) = 0 > l(2) = 0 > l(3) = 1 > l(4) = 1 > l(5) = 2 > l(6) = 2 > Q(r) pseudized with 0 coefficients > > > atomic species valence mass pseudopotential > Ti 12.00 47.86700 Ti( 1.00) > > 8 Sym. Ops., with inversion, found ( 6 have fractional translation) > > .................................................................................................................. > > the Fermi energy is 12.6981 ev > > ! total energy = -239.45976063 Ry > Harris-Foulkes estimate = -239.45976064 Ry > estimated scf accuracy < 6.2E-09 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -84.68427794 Ry > hartree contribution = 49.69752058 Ry > xc contribution = -36.99691545 Ry > ewald contribution = -167.48081236 Ry > smearing contrib. (-TS) = 0.00472453 Ry > > convergence has been achieved in 7 iterations > > > *cohesive Energy = -239.45976063/2 - -119.34098597 = -0.388894345 Ry = > -5.29 eV. *(0.44 eV difference from experimental value). > > I am attaching the i/o files also with this, but most of the important > details of the calculation are above. > > Thanks for any help. > > > *------------------------------------------------------------------------------------------------------* > Ajmalghan MUTHALI > > Post doctorate researcher > Laboratoire ICB > UMR 6303 CNRS-Université de Bourgogne > 9 Avenue Alain Savary, BP 47870 > F-21078 DIJON Cedex, France > Tel: +33-(0)7.69.28.19.91 > Email : [email protected] > > > On Tue, Nov 12, 2019 at 12:25 PM Giuseppe Mattioli < > [email protected]> wrote: > >> >> Dear Ajmalghan >> Sorry for asking a possibly stupid question, but you are focusing on >> the calculation of isolated Ti, and the error might be contained in >> the calculation of hcp metal Ti... Are you sure that everything is >> correct in that case? >> HTH >> Giuseppe >> >> Quoting Ajmal Ghan <[email protected]>: >> >> > Thanks all for the reply, >> > >> > With all the inputs provided here and mail archives, I made some >> > significant changes ( fixed magnetization, increased the size of the >> cell, >> > Gamma point calculation, Mixing beta etc...). >> > >> > *Input of isolated Ti atom*: >> > >> > &control >> > calculation = 'scf' >> > restart_mode = 'from_scratch' >> > pseudo_dir = '/work/shared/s-tih/pseudo/' >> > prefix = 'Tifree_deg1_40_gk_1' >> > wf_collect = .true. >> > forc_conv_thr = 1.0d-5 >> > verbosity = 'high' >> > / >> > &system >> > ibrav = 1 >> > celldm(1) = 30 >> > nat = 1 >> > ntyp = 1 >> > ecutwfc = 40 >> > ecutrho = 320 >> > nspin = 2 >> > tot_magnetization = 2 >> > nosym = .true >> > nbnd = 100 >> > occupations = 'fixed' >> > / >> > &electrons >> > diagonalization = 'cg' >> > mixing_beta = 0.3d00 >> > conv_thr = 1.0d-7 >> > / >> > ATOMIC_SPECIES >> > Ti 47.8670 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF >> > >> > >> > ATOMIC_POSITIONS (crystal) >> > Ti 0.5 0.5 0.5 >> > >> > K_POINTS GAMMA >> > >> > >> > And for bulk calculations, i used same forc_conv_thr, ecutwfc, >> &electrons >> > parameters. *But I am still getting 5.23 eV as cohesive energy for Ti*. >> is >> > it possible to get the experimental ( 4.85 eV) using DFT calculations as >> > reported in some of the journals? >> > >> > The output of isolated Ti atom calculation looks like, >> > >> > bravais-lattice index = 1 >> > lattice parameter (alat) = 30.0000 a.u. >> > unit-cell volume = 27000.0000 (a.u.)^3 >> > number of atoms/cell = 1 >> > number of atomic types = 1 >> > number of electrons = 12.00 (up: 7.00, down: 5.00) >> > number of Kohn-Sham states= 100 >> > kinetic-energy cutoff = 40.0000 Ry >> > charge density cutoff = 320.0000 Ry >> > convergence threshold = 1.0E-07 >> > mixing beta = 0.3000 >> > number of iterations used = 8 plain mixing >> > Exchange-correlation = PBE ( 1 4 3 4 0 0) >> > >> > celldm(1)= 30.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 >> > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 >> > >> > >> etc.............................................................................................................. >> > >> > Starting magnetic structure >> > atomic species magnetization >> > Ti 0.000 >> > >> > No symmetry found >> > >> etc.............................................................................................................. >> > >> .................................................................................................................. >> > >> > iteration # 23 ecut= 40.00 Ry beta= 0.30 >> > CG style diagonalization >> > ethr = 1.01E-09, avg # of iterations = 3.1 >> > >> > negative rho (up, down): 1.660E-02 1.306E-01 >> > >> > Magnetic moment per site: >> > atom: 1 charge: 11.9999 magn: 2.0000 constr: >> 0.0000 >> > >> > total cpu time spent up to now is 108.5 secs >> > >> > End of self-consistent calculation >> > >> > ------ SPIN UP ------------ >> > >> > k = 0.0000 0.0000 0.0000 ( 57657 PWs) bands (ev): >> > >> > -62.1874 -38.4854 -38.4348 -38.4332 -4.4517 -4.4503 -4.4048 >> -3.5611 >> > -3.5610 -3.5153 -1.4572 -1.4565 -1.1485 -0.4725 0.0828 >> 0.0992 >> > 0.1709 0.1890 0.1914 0.2168 0.5306 0.5437 0.6058 >> 0.6689 >> > 0.6794 0.6917 0.7097 0.7127 0.8758 0.8811 0.9122 >> 0.9174 >> > 1.1513 1.1544 1.1806 1.2368 1.4025 1.4198 1.4417 >> 1.4878 >> > 1.5485 1.5709 1.9392 1.9444 1.9629 2.0040 2.0535 >> 2.0683 >> > 2.1492 2.1983 2.2084 2.3100 2.3235 2.3454 2.3845 >> 2.4064 >> > 2.4189 2.4639 2.4693 2.4865 2.4880 2.5054 2.5055 >> 2.5179 >> > 2.5188 2.5215 2.7061 2.7211 2.7420 2.7869 2.7963 >> 2.8090 >> > 2.8145 2.8304 2.9938 3.0003 3.0113 3.0175 3.0230 >> 3.0259 >> > 3.0280 3.0332 3.0529 3.0580 3.0645 3.0690 3.0757 >> 3.0785 >> > 3.0808 3.0898 3.5616 3.5684 3.6347 3.8452 3.9717 >> 3.9774 >> > 4.0381 4.0472 4.0540 4.0617 >> > >> > occupation numbers >> > 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 >> > >> > ------ SPIN DOWN ---------- >> > k = 0.0000 0.0000 0.0000 ( 57657 PWs) bands (ev): >> > >> > -60.5692 -37.0219 -36.7521 -36.7481 -3.9282 -2.9464 -2.8480 >> -2.8461 >> > -2.0737 -2.0734 -1.3881 -0.9733 -0.9724 -0.4455 0.0983 >> 0.1054 >> > 0.2139 0.2301 0.2409 0.2476 0.5776 0.5939 0.6083 >> 0.6823 >> > 0.6922 0.7172 0.7202 0.7223 0.9007 0.9617 0.9637 >> 0.9653 >> > 1.1886 1.2019 1.2109 1.2572 1.4214 1.4579 1.4604 >> 1.5175 >> > 1.5802 1.6023 1.9618 1.9874 1.9882 2.0402 2.1348 >> 2.1844 >> > 2.2059 2.2275 2.2450 2.3219 2.3301 2.3507 2.4059 >> 2.4124 >> > 2.4170 2.4823 2.4877 2.4881 2.5037 2.5077 2.5266 >> 2.5297 >> > 2.5305 2.5376 2.7444 2.7669 2.7706 2.8302 2.8379 >> 2.8443 >> > 2.8558 2.8670 3.0199 3.0266 3.0335 3.0380 3.0397 >> 3.0427 >> > 3.0462 3.0493 3.0781 3.0795 3.0805 3.0813 3.0847 >> 3.0869 >> > 3.1009 3.1038 3.6043 3.6940 3.6955 3.9171 4.0363 >> 4.0648 >> > 4.0726 4.0791 4.0896 4.0980 >> > >> > occupation numbers >> > 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 >> 0.0000 >> > 0.0000 0.0000 0.0000 0.0000 >> > >> > highest occupied, lowest unoccupied level (ev): -3.9282 >> -3.5611 >> > >> > ! total energy = -119.34098597 Ry >> > Harris-Foulkes estimate = -119.34098367 Ry >> > estimated scf accuracy < 0.00000010 Ry >> > >> > The total energy is the sum of the following terms: >> > >> > one-electron contribution = -167.22501663 Ry >> > hartree contribution = 79.78699354 Ry >> > xc contribution = -18.28393498 Ry >> > ewald contribution = -13.61902790 Ry >> > >> > total magnetization = 2.00 Bohr mag/cell >> > absolute magnetization = 2.44 Bohr mag/cell >> > >> > convergence has been achieved in 23 iterations >> > >> > >> > Waiting for reply. Thanks for all the inputs. >> > >> > Thanks & Regards, >> > >> *------------------------------------------------------------------------------------------------------* >> > Ajmalghan MUTHALI >> > >> > Post doctorate researcher >> > Laboratoire ICB >> > UMR 6303 CNRS-Université de Bourgogne >> > 9 Avenue Alain Savary, BP 47870 >> > F-21078 DIJON Cedex, France >> > Tel: +33-(0)7.69.28.19.91 >> > Email : [email protected] >> > >> > >> > On Sun, Nov 10, 2019 at 3:52 PM Ari P Seitsonen <[email protected] >> > >> > wrote: >> > >> >> >> >> Dear Ajmalghan, >> >> >> >> Some quick comments: >> >> >> >> - Why do you use k point in the case of an isolated atom?? Well, that >> >> should not matter, just that you are wasting computing time >> >> >> >> - I guess that the spherical symmetry of the atom is broken; thus I >> >> would >> >> use a non-cube cell, preferably the orthorhombic cell, with slightly >> >> different lengths of the basis vectors of the unit cell. Then to break >> the >> >> symmetry, you can use some randomisation of the initial wave functions. >> >> And still, the convergence is probably going to be very difficult... >> You >> >> can indeed try to fix the magnetisation; and I would reduce the >> >> 'mixing_beta' to something (very) small - in principle already at the >> >> first step the electron density should be close to the self-consistent >> >> one, bar the loss of sphericality and the randomised wave function >> >> >> >> - Please remember that the scale of 'starting_magnetisation' is from >> -1 >> >> to +1, meaning that all the electrons are spin-polarised either up or >> >> down, whereas in your case you only want to polarise the two valence >> >> electrons out of the valence of the pseudo potential that seems to be >> 12 >> >> electrons >> >> >> >> Well, Good Luck. :) >> >> >> >> Greetings from Paris, >> >> >> >> apsi >> >> >> >> >> >> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >> >> Ari Paavo Seitsonen / [email protected] / >> http://www.iki.fi/~apsi/ >> >> Ecole Normale Supérieure (ENS), Département de Chimie, Paris >> >> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 >> >> >> >> >> >> On Sat, 9 Nov 2019, Ajmal Ghan wrote: >> >> >> >> > Hello all, >> >> > >> >> > I have gone through all the archived discussion about cohesive energy >> >> calculation. >> >> > >> >> > I am trying to calculate the cohesive energy of Ti which is 4.85eV. >> But >> >> I am getting 5.23 eV which is closer. But I have found from a previous >> >> discussion >> >> > here ( >> >> >> https://www.mail-archive.com/[email protected]/msg11410.html >> >> ) that, the final magnetization should be 2 Bohr mag/ cell at the end >> >> > of calculation for Ti and smearing contribution of energy should be >> >> 0.0Ry. >> >> > But I am getting to get 3.83 Bohr mag/cell and a significant smearing >> >> contribution = -0.03295688 Ry. >> >> > >> >> > Anyone help me to sort this. what should I change in the input? >> >> > >> >> > >> >> > here is my input, >> >> > >> >> > &control >> >> > calculation = 'scf' >> >> > restart_mode = 'from_scratch' >> >> > pseudo_dir = '/work/shared/s-tih/pseudo/' >> >> > prefix = 'Tifree_deg1_50_8k_1' >> >> > wf_collect = .true. >> >> > tstress = .true. >> >> > tprnfor = .true. >> >> > forc_conv_thr = 1.0d-6 >> >> > verbosity = 'high' >> >> > / >> >> > &system >> >> > ibrav = 1 >> >> > celldm(1) = 20 >> >> > nat = 1 >> >> > ntyp = 1 >> >> > ecutwfc = 50 //( I have performed convergence study. >> But >> >> since degauss is reduced to 0.01, i increased ecut) >> >> > ecutrho = 400 >> >> > nspin = 2 >> >> > starting_magnetization(1) = 1 // I think, the final >> >> magnetisation should be 2 bohr mag/ cell at the end of calculation. >> >> > nosym = .true /// I hope this is >> enough >> >> to break the symmetry >> >> > nbnd = 100 >> >> > occupations = 'smearing', smearing='mp', degauss=0.01D0 >> >> > / >> >> > &electrons >> >> > diagonalization = 'cg' >> >> > mixing_beta = 0.7d00 >> >> > conv_thr = 1.0d-8 // I used even higher convergence >> since >> >> smearing is reduced. >> >> > / >> >> > ATOMIC_SPECIES >> >> > Ti 47.8670 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF >> >> > >> >> > >> >> > ATOMIC_POSITIONS (crystal) >> >> > Ti 0.5 0.5 0.5 >> >> > >> >> > K_POINTS {automatic} >> >> > 8 8 5 0 0 0 >> >> > >> >> > >> >> > I don't really know this is the correct way to post a reply. All >> input >> >> is welcome. >> >> > >> >> > Thanks & Regards, >> >> > >> >> >> ------------------------------------------------------------------------------------------------------ >> >> > Ajmalghan MUTHALI >> >> > >> >> > Post doctorate researcher >> >> > Laboratoire ICB >> >> > UMR 6303 CNRS-Université de Bourgogne >> >> > 9 Avenue Alain Savary, BP 47870 >> >> > F-21078 DIJON Cedex, France >> >> > Tel: +33-(0)7.69.28.19.91 >> >> > 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 >> >> >> >> GIUSEPPE MATTIOLI >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >> Via Salaria Km 29,300 - C.P. 10 >> I-00015 - Monterotondo Scalo (RM) >> Mob (*preferred*) +39 373 7305625 >> Tel + 39 06 90672342 - Fax +39 06 90672316 >> E-mail: <[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 > > <Tifree_deg1_50_gk_1.out><Tifree_deg1_50_gk_1.in > <http://tifree_deg1_50_gk_1.in>><Ti2_deg4_40_8k_1.in > <http://ti2_deg4_40_8k_1.in>><Ti2_deg4_40_8k_1.out> > _______________________________________________ > 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
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