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Spin symmetric MTOs with --phispinsym.
With --phispinsym option for lmf,lmf-MPIK, we can use spin-averages pnu and V0. Use job_ham_phispinsym instead of job_ham. From V0 and pnu, we calculate radial funcitons phi and phidot. pnu corresponding to energies of radial schrodinger eq. V0 is the spherical potential, ssite(ib)%rv_a_ov0. Search --phispinsym in the console output. It shows ---- bndfp: --phispinsym use spin-averaged potential for phi and phidot ibas l= 1 0 pnu= 4.58531 4.57791 --> 4.58161 ibas l= 1 1 pnu= 4.40324 4.38211 --> 4.39268 .... (this is symmetrization of pnu) at the begining of bndfp ---- locpot: --phispinsym mode: use spin-averaged potential for phi and phidot ibas l= 1 0 pnu(1:nsp) pnz(1:nsp)= 4.58161 4.58161 0.00000 0.00000 ibas l= 1 1 pnu(1:nsp) pnz(1:nsp)= 4.39268 4.39268 3.94432 3.94432 ... (this shows pnu used in locpot). What we can do are 1. self-consistent calculations can be performed with --phispinsym 2. Even if the self-consistency is spin-dependent phi,phidot, job_ham_phispinsym (see --phispinsym option) gives Hamiltonian, based on the spin-symmetric radial functions. Then the radial functions are calculated from the spin-averaged V0 and pnu. --- I think we can perfrom QSGW calculation if we use the option for lmf,lmfgw (not tested yet). We may need to insert --phispinsym in gwsc script (not yet). I think we can give Hamiltonian based on the spin-averaged phi,phidot even in QSGW self-consistent results without --phispinsym. ===================================================================== MEMO for development: ===================================================================== At first, note that we have lmf subroutines; -------- fp/bndfp.F (main one-iteration loop of band calculation) -mkpot (potential generation) --locpot (MT parts) ---augmat (augmentation matrix: MT-part of Hamiltonian and overlap matrix). Note mkpot is called even in bndfp-sugw-mkpot locpot: gives ov0. ov0 is symmetrized. pnunew: renew pnu---so pnu should symmetrized. bndfp: pnu is symmetrized at the begining befor mkpot-locpot
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| Original file line number | Diff line number | Diff line change |
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| #!/bin/bash | ||
| echo $0 | ||
| echo $@ | ||
| echo $1 | ||
| if [ $# -le 2 ] || [ $2 != "-np" ]; then | ||
| echo "An example of usage: job_ham si -np 4 [options for lmf]" | ||
| echo " CAUTION: We need PWMODE={pwmode}, where const pwmode=11 (or somegthing) given in ctrl file as follows." | ||
| echo " %const pwmode=11" | ||
| echo " PWMODE={pwmode} " | ||
| exit | ||
| else | ||
| MPI_SIZE=$3 | ||
| fi | ||
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| # We introduced {pwmode}. as PWMODE={pwmode} | ||
| rm HamiltonianMTO* | ||
| #Get efermi.lmf | ||
| echo 'runnnig efermi determination for pwmode=0' | ||
| mpirun -np $3 ~/ecalj/lm7K/lmf-MPIK $1 --quit=band -vpwmode=0 --phispinsym > lmf_efermi | ||
| echo 'runnnig hamiltonian generation for pwmode=0' | ||
| mpirun -np $3 ~/ecalj/lm7K/lmf-MPIK $1 --writeham --mkprocar --fullmesh -vpwmode=0 --phispinsym | ||
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| # Get Hamiltonian file, namded as HamiltonianMTO | ||
| cat HamiltonianMTO.* >HamiltonianMTO | ||
| rm HamiltonianMTO.* | ||
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| # Read HamiltonianMTO. | ||
| ~/ecalj/lm7K/lmfham | ||
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