Dear Tran Thank you for your further help. I am also attaching here with the structure file. Please let know the E0 values you calculated for Ni and Fe. With me these values are -3040.43215615 and -2544.39535597 (in Ry) respectively.
On Tue, Dec 30, 2014 at 4:52 AM, <t...@theochem.tuwien.ac.at> wrote: > Hi, > > The struct file that I used is attached. For my purpose, the size of > the unit cell was large enough to avoid spurious interactions between > neighbouring cells. Note that a, b and c are different in order to avoid > to high symmetry. > > F. Tran > > On Mon, 29 Dec 2014, Muhammad Sajjad wrote: > > Dear Prof. Marks and F. TranThank you so much for your helpful >> suggestions. I was already doing the spin polarization calculations. I have >> got the convergence >> >> by using >> mixing factor 0.1, starting calculation with PRATT and then switched to >> MSR1 after 7 cycles, and the command runsp_lapw -cc 0.00001 -in1ef -i 150 >> The obtained magnetic moment was 2.00009. >> >> Dear Tran I would really appreciate if you share some more details about >> case.struct file. It will definitely be helpful for me as well as for >> others. >> >> Kind Regards >> Dr. Sajjad >> >> On Mon, Dec 29, 2014 at 3:50 AM, <t...@theochem.tuwien.ac.at> wrote: >> The calculation for an isolated atom with a code which uses periodic >> boundary conditions (like WIEN2k) is not trivial. This is what I >> have done >> recently for most atoms of the periodic table (excluding >> f-systems), and >> for some of the transition-metal atoms this was extremely difficult >> to >> achieve convergence. >> >> A few hints (that I used): >> >> 1) It is important (and necessary depending on the atom) to reduce >> the >> symmetry from cubic to, e.g., orthorhombic to be able to access the >> electronic configuration with the lowest energy (this is the >> procedure >> followed by several research groups like VASP for instance). >> If necessary I can give more details about the case.struct that I >> used. >> >> 2) lapw0 requires a lot of memory, while lapw1 requires both >> memory and time. To reduce computer time for lapw1, I was using >> iterative digonalization (this was my command for all atoms): >> runsp_lapw -ec 0.0001 -cc 0.0001 -it -i 1000 -NI >> >> 3) For the Ni atom the magnetic moment should be 2: >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 2.00238 >> >> 4) I was using the default setting for mixer. >> >> F. Tran >> >> On Sun, 28 Dec 2014, Laurence Marks wrote: >> >> >> Also, only 1 k-point (Gamma), an RMT and RKMax similar to >> what you use for >> bulk Ni, particularly as I assume you are doing the >> calculation to get an >> enthalpy of formation. You may have to use the mpi versions >> as it is >> probably too large for a non-mpi run. >> >> If you are doing WC+U (or -ineece) the U (or on-site hybrid) >> removes the >> phase transition so convergence should be simple. >> >> Straight WC is not a simple calculation because the physics >> for an isolated >> Ni atom is wrong. With wrong physics there is in fact no >> guarantee that the >> calculation will ever converge! >> >> ___________________________ >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to >> think what nobody >> else has thought" >> Albert Szent-Gyorgi >> >> On Dec 28, 2014 11:47 AM, "Laurence Marks" < >> l-ma...@northwestern.edu> wrote: >> >> You almost certainly need to run spin polarized, >> probably MSR1 >> (GREED 0.1), TEMPS (room temp). The convergence is >> complicated >> for WC (& simple GGAs) due to an electronic phase >> transition >> between sp & d occupation near the fixed point. >> >> ___________________________ >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and >> to think >> what nobody else has thought" >> Albert Szent-Gyorgi >> >> On Dec 28, 2014 10:47 AM, "Muhammad Sajjad" < >> sajja...@gmail.com> >> wrote: >> Dear Users I am running SCF calculation for Ni >> with >> lattice constant of 30 Bohr and using WC-GGA. The >> calculation is not converging even upto 100 >> iterations and more. To solve the problem I have >> performed following steps >> >> switched to TEMPS = 0.005 from TETRA >> Changed MSR1 to PRATT >> changed mixing factor (increase and decrease from 0.2) >> >> Thanking in advance. >> >> Dr. Sajjad >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
Ni.struct
Description: Binary data
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