Short Overview: DOSでのwrite inpufile quitの後は"Continue"ではなく"replace"にしないとダメという動画 DOS.ins に追加しているのはMODE ...

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  • DOSでのwrite inpufile quitの後は"Continue"ではなく"replace"にしないとダメという動画 DOS.ins に追加しているのはMODE ...

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Reference Gallery

SPR-KKR code
SPR-KKR (example, Ni090Cu010S2, rough calculation)
SPRKKR Hand's on tutorial 01
SPR-KKR (intel compiler, openmpi)
SPR-KKR part 2 (LDA+U, Full Potential), DOS calculation
SPR-KKR (ARPES calculation, LDA+U(AMF), Fe2VAl) -1-, method
SPR-KKR part 1 (LDA+U, Full Potential), SCF calculation
SPR-KKR (SCF, DOS, Full-potential,  LDA+U (AMF), SREL and cif)
SPR-KKR part 4 (LDA+U, Full Potential), DOS results
SPR-KKR (Intel compiler, intelmpi, error occurred)
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SPR-KKR code

SPR-KKR code

Read more details and related context about SPR-KKR code.

SPR-KKR (example, Ni090Cu010S2, rough calculation)

SPR-KKR (example, Ni090Cu010S2, rough calculation)

Read more details and related context about SPR-KKR (example, Ni090Cu010S2, rough calculation).

SPRKKR Hand's on tutorial 01

SPRKKR Hand's on tutorial 01

Read more details and related context about SPRKKR Hand's on tutorial 01.

SPR-KKR (intel compiler, openmpi)

SPR-KKR (intel compiler, openmpi)

Attention ! Please, check intelmpi and openmpi. make.inc ...

SPR-KKR part 2 (LDA+U, Full Potential), DOS calculation

SPR-KKR part 2 (LDA+U, Full Potential), DOS calculation

DOSでのwrite inpufile quitの後は"Continue"ではなく"replace"にしないとダメという動画 DOS.ins に追加しているのはMODE ...

SPR-KKR (ARPES calculation, LDA+U(AMF), Fe2VAl) -1-, method

SPR-KKR (ARPES calculation, LDA+U(AMF), Fe2VAl) -1-, method

ARPES calculation method ( In my case( NT 26), error occurred. ) case_SCF.inp --------------------- CONTROL DATASET = AlVFe2 ...

SPR-KKR part 1 (LDA+U, Full Potential), SCF calculation

SPR-KKR part 1 (LDA+U, Full Potential), SCF calculation

局所密度近似(LDA)は自由電子の場合には厳密解と言われています。sやp電子ですと自由電子に近いですからLDAでも高い精度 ...

SPR-KKR (SCF, DOS, Full-potential,  LDA+U (AMF), SREL and cif)

SPR-KKR (SCF, DOS, Full-potential, LDA+U (AMF), SREL and cif)

Read more details and related context about SPR-KKR (SCF, DOS, Full-potential, LDA+U (AMF), SREL and cif).

SPR-KKR part 4 (LDA+U, Full Potential), DOS results

SPR-KKR part 4 (LDA+U, Full Potential), DOS results

Read more details and related context about SPR-KKR part 4 (LDA+U, Full Potential), DOS results.

SPR-KKR (Intel compiler, intelmpi, error occurred)

SPR-KKR (Intel compiler, intelmpi, error occurred)

Sorry, this compile does'nt work. Please use openmpi, insted of intelmpi. make.inc ...