Commit 236f9fb

dyzheng

committed

Cleanup: remove test artifacts and add gga_grad documentation for noncollinear calculations

- Removed development notes and debug files (CLAUDE.md, DELTASPIN_*.md) - Removed test artifacts, log files, and temporary outputs from tests/ - Added comprehensive documentation for choosing gga_grad parameter in noncollinear calculations - Documented recommended gga_grad values for different spin configurations - Added examples and important notes about magnetic anisotropy calculations

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CLAUDE.md
DELTASPIN_DEV_SUMMARY.md
DELTASPIN_DIAG_OPT_CODE_REVIEW.md
DELTASPIN_FAST_MODE_OPTIMIZATION.md
DELTASPIN_FAST_MODE_TEST_RECORD.md
DELTASPIN_LAMBDA_MIXING_DEV_PLAN.md
DELTASPIN_LAMBDA_MIXING_EVALUATION.md
DELTASPIN_MEMORY_ANALYSIS.md
DELTASPIN_PREHR_VS_PISUB_ANALYSIS.md
DISPIN_SIGN_ANALYSIS.md
docs/advanced/scf
- spin.md
tests
- 01_PW
  - 020_PW_kspace
    - KPT
  - 021_PW_kspace3
    - KPT
  - 035_PW_15_SO
  - 099_PW_DJ_SO
  - 210_PW_kspace_shift
    - KPT
  - test.sum
- 02_NAO_Gamma
  - md_msst
    - KPT
  - md_out_hk_spin2
    - KPT
  - md_out_hk_syns
    - KPT
  - relax_out_hk_spin2
    - KPT
  - relax_out_hk
    - KPT
  - scf_metagga
    - KPT
  - scf_out_hk_spin2
    - KPT
  - scf_out_hk
    - KPT
  - test.sum
- 03_NAO_multik
  - .gitignore
  - test.sum
- 04_FF
  - 01_LJ_Anderson
    - force.txt
  - test.sum
- 110_PW_DOJO_SY
  - INPUT
  - KPT
  - STRU
  - jd
  - log3-1
  - log3-2
  - log3-3
  - log3
  - log4
  - log5
  - log6-1
  - log6
  - log7-1
  - log7-2
  - log7
  - log8
  - log_pbe
  - log
  - result.ref
  - running_pbe
- 17_DS_DFTU
  - .gitignore
  - 55_PW_DS_NSCF_S4_XY
    - autotest-CHARGE-DENSITY.restart
  - 60_PW_DFTU_DS_NSCF_Band_XY
    - autotest-CHARGE-DENSITY.restart
    - onsite.dm
  - 61_LCAO_DS_NSCF_S4_XY
    - autotest-CHARGE-DENSITY.restart
  - 62_LCAO_DFTU_NSCF_Band_XY
    - autotest-CHARGE-DENSITY.restart
    - onsite.dm
  - 63_LCAO_DFTU_DS_NSCF_Band_XY
    - autotest-CHARGE-DENSITY.restart
    - onsite.dm
  - 64_PW_DFTU_NSCF_Band_XY
    - autotest-CHARGE-DENSITY.restart
    - onsite.dm
  - 65_LCAO_DS_S2_DirectionOnly_Z
  - test.sum
- 3.29_p_9-0.5
  - Fe_10_x.json
  - Fe_10_x.png
  - Fe_10_y.json
  - Fe_10_y.png
  - fdf_Fe_10_x_+_1
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_+_2
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_+_3
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_+_4
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_+_5
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_-_1
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_-_2
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_-_3
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_-_4
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_x_-_5
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_+_1
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_+_2
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_+_3
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_+_4
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_+_5
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_-_1
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_-_2
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_-_3
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_-_4
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf_Fe_10_y_-_5
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
  - fdf
    - FORCE_MAG
    - Fe.upf
    - Fe_gga_7au_100Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - STRU
    - info.txt
    - step.txt
  - metrics.json
  - supermetrics.json
- Ce
  - Ce_nspin1_libxc
  - Ce_nspin1_xc
  - Ce_nspin2_libxc
  - Ce_nspin2_xc
  - Ce_nspin4_libxc
  - Ce_nspin4_xc
  - cal.py
  - element
    - 58_Ce.UPF
- Cr
  - Cr.upf
  - Cr_gga_10au_100Ry_6s3p3d2f.orb
  - INPUT
  - KPT
  - STRU
  - log-ggagrad2
  - log1
  - log2
  - log
  - para.sh
  - slurm-5539472.out
  - slurm-5539488.out
- Fe-test-case
  - Fe2bcc
    - 00001
    - 00248
    - 00395
    - 00427
    - 00470
    - 00476
    - 00487
    - 00493
    - 00494
    - 00495
  - Fe2
  - Fe4fcc-afm
    - 00000
    - 00005
    - 00028
    - 00029
    - 00030
    - 00031
  - Fe4fcc-fm
    - 00000
    - 00009
    - 00020
    - 00023
    - 00025
    - 00029
    - 00030
- FeNi-relax
  - Fe_gga_7au_200.0Ry_4s2p2d1f.orb
  - INPUT
  - KPT
  - POSCAR
  - PP_ORB
  - STRU_FeNi
  - STRU_Fe
  - STRU
  - log_Fe_angle_lcao_1
  - log_Fe_angle_lcao
  - log_Fe_angle
  - log_Fe
  - log
- LTS
  - Bi.upf
  - Bi_gga_10au_100Ry_2s2p2d1f.orb
  - INPUT
  - KPT
  - POSCAR
  - STRU
  - Y_abacusLTS-run
  - log
  - slurm-45409378.out
- NaYbS2_LDA
  - ABACUS-APNS-ALLDZP-v1-pre-release.zip
  - INPUT
  - KPT
  - Na.upf
  - Na_gga_10au_100Ry_6s3p2d.orb
  - PD04.3+f--core.icmod1.tar
  - S.upf
  - STRU
  - S_gga_10au_100Ry_3s3p2d.orb
  - Yb.upf
  - Yb_gga_10au_100Ry_6s3p3d2f.orb
  - log1
  - log2
  - log
  - run.sh
  - slurm-5597334.out
- NiO
  - 0-1.50
  - 129
  - 1_5
  - 2_5
  - 4atom
  - Ni2O2
    - U5.3-nosc
    - U5.3-sc
  - NiO-ds-u
  - test1
- PP_ORB
  - O.upf
- Si64H2
  - 511642.out
  - C_ONCV_PBE-1.0.upf
  - C_gga_7au_100Ry_2s2p1d.orb
  - H_ONCV_PBE-1.0.upf
  - H_gga_6au_100Ry_2s1p.orb
  - INPUT
  - KPT
  - STRU
  - Si_ONCV_PBE-1.0.upf
  - Si_gga_7au_100Ry_2s2p1d.orb
  - log1
  - log2
  - log3
  - log
- SiO2
  - out-bak
  - out
- abacus
  - band
  - scf
- apns-orbitals-precision-v1
  - Ag_gga_10au_100Ry_6s3p3d2f.orb
  - Al_gga_10au_100Ry_3s3p2d.orb
  - Ar_gga_10au_100Ry_3s3p2d.orb
  - As_gga_10au_100Ry_3s3p2d.orb
  - Au_gga_10au_100Ry_6s3p3d2f.orb
  - B_gga_10au_100Ry_3s3p2d1f.orb
  - B_gga_10au_100Ry_4s4p3d2f.orb
  - Ba_gga_10au_100Ry_6s3p3d2f.orb
  - Be_gga_10au_100Ry_4s2p1d.orb
  - Be_gga_10au_100Ry_5s3p2d1f.orb
  - Bi_gga_10au_100Ry_3s3p3d2f.orb
  - Br_gga_10au_100Ry_3s3p2d1f.orb
  - Br_gga_10au_100Ry_4s4p3d2f.orb
  - C_gga_10au_100Ry_3s3p2d.orb
  - Ca_gga_10au_100Ry_6s3p2d.orb
  - Cd_gga_10au_100Ry_6s3p3d2f.orb
  - Cl_gga_10au_100Ry_3s3p2d.orb
  - Co_gga_10au_100Ry_6s3p3d2f.orb
  - Cr_gga_10au_100Ry_6s3p3d2f.orb
  - Cs_gga_10au_100Ry_3s2p1d.orb
  - Cs_gga_10au_100Ry_4s3p2d1f.orb
  - Cs_gga_10au_100Ry_5s4p3d2f.orb
  - Cu_gga_10au_150Ry_6s3p3d2f.orb
  - F_gga_10au_100Ry_3s3p2d.orb
  - Fe_gga_10au_100Ry_6s3p3d2f.orb
  - Ga_gga_10au_100Ry_3s3p3d2f.orb
  - Ge_gga_10au_100Ry_3s3p3d2f.orb
  - H_gga_10au_100Ry_3s2p.orb
  - He_gga_10au_100Ry_3s2p.orb
  - Hf_gga_10au_100Ry_6s3p3d2f.orb
  - Hg_gga_10au_100Ry_3s2p3d.orb
  - I_gga_10au_100Ry_3s3p2d1f.orb
  - I_gga_10au_100Ry_4s4p3d2f.orb
  - In_gga_10au_100Ry_3s3p3d2f.orb
  - Ir_gga_10au_100Ry_6s3p3d2f.orb
  - K_gga_10au_100Ry_3s2p1d.orb
  - K_gga_10au_100Ry_4s3p2d1f.orb
  - K_gga_10au_100Ry_5s4p3d2f.orb
  - Kr_gga_10au_100Ry_3s3p2d.orb
  - La_gga_10au_100Ry_6s3p3d2f.orb
  - Li_gga_10au_100Ry_6s2p.orb
  - Mg_gga_10au_100Ry_3s2p1d.orb
  - Mg_gga_10au_100Ry_4s3p2d1f.orb
  - Mn_gga_10au_100Ry_6s3p3d2f.orb
  - Mo_gga_10au_100Ry_6s3p3d2f.orb
  - N_gga_10au_100Ry_3s3p2d.orb
  - Na_gga_10au_100Ry_3s2p1d.orb
  - Na_gga_10au_100Ry_4s3p2d1f.orb
  - Na_gga_10au_100Ry_5s4p3d2f.orb
  - Nb_gga_10au_100Ry_6s3p3d2f.orb
  - Ne_gga_10au_100Ry_3s3p2d.orb
  - Ni_gga_10au_100Ry_6s3p3d2f.orb
  - O_gga_10au_100Ry_3s3p2d1f.orb
  - O_gga_10au_100Ry_4s4p3d2f.orb
  - Os_gga_10au_100Ry_6s3p3d2f.orb
  - P_gga_10au_100Ry_3s3p2d1f.orb
  - P_gga_10au_100Ry_4s4p3d2f.orb
  - Pb_gga_10au_100Ry_3s3p3d2f.orb
  - Pd_gga_10au_100Ry_6s3p3d2f.orb
  - Pt_gga_10au_100Ry_6s3p3d2f.orb
  - Rb_gga_10au_100Ry_3s2p1d.orb
  - Rb_gga_10au_100Ry_4s3p2d1f.orb
  - Rb_gga_10au_100Ry_5s4p3d2f.orb
  - Re_gga_10au_150Ry_6s3p3d2f.orb
  - Rh_gga_10au_100Ry_6s3p3d2f.orb
  - Ru_gga_10au_100Ry_6s3p3d2f.orb
  - S_gga_10au_100Ry_3s3p2d1f.orb
  - S_gga_10au_100Ry_4s4p3d2f.orb
  - Sb_gga_10au_100Ry_3s3p3d2f.orb
  - Sb_gga_10au_100Ry_3s3p3d2f1g.orb
  - Sb_gga_10au_100Ry_4s4p4d3f.orb
  - Sb_gga_10au_100Ry_4s4p4d3f2g.orb
  - Sc_gga_10au_100Ry_6s3p3d2f.orb
  - Se_gga_10au_100Ry_3s3p2d1f.orb
  - Se_gga_10au_100Ry_4s4p3d2f.orb
  - Si_gga_10au_100Ry_3s3p2d.orb
  - Sn_gga_10au_100Ry_3s3p3d2f.orb
  - Sr_gga_10au_100Ry_6s3p2d.orb
  - Ta_gga_10au_100Ry_6s3p3d2f.orb
  - Tc_gga_10au_100Ry_6s3p3d2f.orb
  - Te_gga_10au_100Ry_3s3p2d1f.orb
  - Te_gga_10au_100Ry_4s4p3d2f.orb
  - Ti_gga_10au_100Ry_6s3p3d2f.orb
  - Tl_gga_10au_100Ry_3s3p3d2f.orb
  - V_gga_10au_100Ry_6s3p3d2f.orb
  - W_gga_10au_100Ry_6s3p3d3f2g.orb
  - Xe_gga_10au_100Ry_3s3p2d.orb
  - Y_gga_10au_100Ry_6s3p3d2f.orb
  - Zn_gga_10au_150Ry_6s3p3d2f.orb
  - Zr_gga_10au_100Ry_6s3p3d2f.orb
  - readme.txt
- apns-pseudopotentials-v1
  - Ag.upf
  - Al.upf
  - Ar.upf
  - As.PD04.PBE.UPF
  - Au_ONCV_PBE-1.0.upf
  - B.PD04.PBE.UPF
  - Ba_ONCV_PBE-1.0.upf
  - Be_ONCV_PBE-1.2.upf
  - Bi_ONCV_PBE-1.2.upf
  - Br.upf
  - C.upf
  - Ca.upf
  - Cd_ONCV_PBE-1.2.upf
  - Cl.upf
  - Co_ONCV_PBE-1.2.upf
  - Cr_ONCV_PBE-1.2.upf
  - Cs.upf
  - Cu_ONCV_PBE-1.0.upf
  - F.upf
  - Fe_ONCV_PBE-1.2.upf
  - Ga.upf
  - Ge_ONCV_PBE-1.2.upf
  - H.upf
  - He_ONCV_PBE-1.2.upf
  - Hf-sp.PD04.PBE.UPF
  - Hg.PD04.PBE.UPF
  - I.upf
  - In.upf
  - Ir_ONCV_PBE-1.0.upf
  - K_ONCV_PBE-1.2.upf
  - Kr_ONCV_PBE-1.2.upf
  - La_ONCV_PBE-1.2.upf
  - Li.upf
  - Mg.PD04.PBE.UPF
  - Mn_ONCV_PBE-1.2.upf
  - Mo_ONCV_PBE-1.0.upf
  - N_ONCV_PBE-1.0.upf
  - Na.upf
  - Nb.upf
  - Ne.upf
  - Ni_ONCV_PBE-1.2.upf
  - O.upf
  - Os-sp.PD04.PBE.UPF
  - P.PD04.PBE.UPF
  - Pb_ONCV_PBE-1.2.upf
  - Pd_ONCV_PBE-1.2.upf
  - Pt_ONCV_PBE-1.2.upf
  - Rb_ONCV_PBE-1.2.upf
  - Re.upf
  - Rh_ONCV_PBE_FR-1.0.upf
  - Ru_ONCV_PBE_FR-1.0.upf
  - S.upf
  - Sb_ONCV_PBE-1.1.upf
  - Sc_ONCV_PBE-1.2.upf
  - Se_ONCV_PBE_FR-1.1.upf
  - Si.upf
  - Sn_ONCV_PBE-1.1.upf
  - Sr_ONCV_PBE-1.2.upf
  - Ta_ONCV_PBE-1.1.upf
  - Tc_ONCV_PBE-1.0.upf
  - Te.PD04.PBE.UPF
  - Ti_ONCV_PBE-1.2.upf
  - Tl_ONCV_PBE-1.0.upf
  - V.upf
  - W_ONCV_PBE-1.2.upf
  - Xe.upf
  - Y.upf
  - Zn_ONCV_PBE_FR-1.0.upf
  - Zr_ONCV_PBE-1.0.upf
  - readme.txt
- dspin-u-stress
  - INPUT
  - KPT
  - Ni.upf
  - Ni_gga_8au_200.0Ry_4s2p2d1f.orb
  - O.upf
  - O_gga_8au_100Ry_2s2p1d.orb
  - STRU-bak1
  - STRU-bak
  - STRU
  - log-dspin-pw-nspin4-afm-xyz-1
  - log-dspin-pw-nspin4-afm-xyz
  - log-nou-pw-nspin4-afm-xyz-nosoc
  - log-nspin4-lcao
  - log-nspin4
  - log-u-lcao-nspin2-afm
  - log-u-lcao-nspin2
  - log-u-lcao-nspin4-afm-xyz-soc
  - log-u-lcao
  - log-u-pw-nspin2-afm
  - log-u-pw-nspin4-afm-x-soc1
  - log-u-pw-nspin4-afm-x-soc
  - log-u-pw-nspin4-afm-xyz-nosoc
  - log-u-pw-nspin4-afm-xyz-soc1
  - log-u-pw-nspin4-afm-xyz-soc2
  - log-u-pw-nspin4-afm-xyz-soc3
  - log-u-pw-nspin4-afm-xyz-soc
  - log-u-pw-nspin4-afm-xyz
  - log-u-pw-nspin4-afm-x
  - log-u-pw-nspin4-afm-y-soc10
  - log-u-pw-nspin4-afm-y-soc11
  - log-u-pw-nspin4-afm-y-soc1
  - log-u-pw-nspin4-afm-y-soc2
  - log-u-pw-nspin4-afm-y-soc3
  - log-u-pw-nspin4-afm-y-soc4
  - log-u-pw-nspin4-afm-y-soc5
  - log-u-pw-nspin4-afm-y-soc6
  - log-u-pw-nspin4-afm-y-soc7
  - log-u-pw-nspin4-afm-y-soc8
  - log-u-pw-nspin4-afm-y-soc9
  - log-u-pw-nspin4-afm-y-soc
  - log-u-pw-nspin4-afm-z-soc
  - log-u-pw-nspin4-afm
  - log1
  - log2
  - log3
  - log4
  - log5
  - log6
  - log7
  - log8
  - log9
  - log
  - param.json
- fdf_fe_nspin2
  - Fe.upf
  - Fe_gga_7au_100Ry_4s2p2d1f.orb
  - INPUT
  - KPT
  - STRU
  - info.txt
  - log-lcao
  - log-mpi1
  - log-mpi4-1
  - log-mpi4-2
  - log-mpi4
  - log-new
  - log-pw
  - log
  - setting.json
- fe-fdforce.zip
- fe3o4
  - nspin2-u-1
  - nspin2-u-2
  - nspin2-u-3
  - nspin2-u-4
  - nspin2-u-5
  - nspin2-u
  - nspin2
  - task.000000
    - Fe.upf
    - Fe_gga_8au_200.0Ry_4s2p2d1f.orb
    - INPUT
    - KPT
    - O.upf
    - O_gga_8au_100Ry_2s2p1d.orb
    - STRU
    - backward_dir
      - log
    - data
      - type.raw
      - type_map.raw
    - log-dir-only-lcao
    - log-dir-only-pw
    - log-dir-only1
    - log-dir-only2
    - log-dir-only
    - log1
    - log2
    - log3
    - log4
    - log5
    - log6
    - log7
    - log
- integrate
  - 101_PW_15_pseudopots
    - log1
    - log2
    - log3
    - log4
    - log
  - 140_PW_15_SO
    - log1
    - log2
    - log
  - 201_NO_15_f_pseudopots
    - .INPUT.swp
    - log
  - 201_NO_15_pseudopots
    - log
  - 201_NO_KP_15_CF_CS_Si
    - log
  - 208_NO_KP_CS_CR
    - log1
    - log2
    - log3
    - log4
    - log5
    - log
    - result.out1
  - 260_NO_DJ_PK_PU_AFM_URAMPING
    - log1
    - log
  - 260_NO_DJ_PK_PU_FM
  - 260_NO_DJ_PK_PU_SO
    - log1
    - log2
    - log3
    - log4
    - log5
    - log6
    - log7
    - log8
    - log
    - lot1
    - lot2
    - lot
  - test.sum
- iter94
  - INPUT
  - KPT
  - Mg.PD04.PBE.UPF
  - Pu-5spdf.upf
  - S.PD03.PBE.UPF
  - STRU-bak
  - STRU
  - log-test0
  - log-test1
  - log1
  - log2
  - log3
  - log4
  - log5
  - log6
  - log
  - param.json
- performance
  - P104_si256_lcao
  - P105_si512_lcao
    - log
- pw-m2.36
  - input_files
    - onsite_radius10
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
    - onsite_radius15
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
    - onsite_radius20
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
    - onsite_radius25
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
    - onsite_radius30
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        log-direction
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        log-direction
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        log-direction
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        log-direction
        mags
    - onsite_radius35
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
    - onsite_radius40
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
    - onsite_radius45
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
    - onsite_radius50
      - angle0.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle135.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle180.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle45.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
      - angle90.00
        Fe.upf
        Fe_gga_8au_200.0Ry_4s2p2d1f.orb
        INPUT
        KPT
        STRU
        mags
  - magf_1
  - magf_90_1
  - magf_90
  - magf
  - metrics.json
  - outputs
  - prep_stru_mag_volume.py
  - prepare_stru.py
  - scf-2.0
  - scf-2.6
  - scf-4.0
  - scf
  - setting.json
  - test_angle_diff
    - angle0.00
    - angle105.00
    - angle120.00
    - angle135.00
    - angle15.00
    - angle150.00
    - angle165.00
    - angle180.00
    - angle30.00
    - angle45.00
    - angle60.00
    - angle75.00
    - angle90.00
    - setting.json
  - tota
- qe-dav
  - h_psi_time
  - lambda2000
    - angle135.00
      - .dflow
        c963cc38-ee50-4b56-b715-a0b45e57f512
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle45.00
      - .dflow
        c963cc38-ee50-4b56-b715-a0b45e57f512
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle90.00
      - .dflow
        c963cc38-ee50-4b56-b715-a0b45e57f512
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - setting.json
  - lambda20
    - angle135.00
      - .dflow
        eb7b2293-870c-43be-82ac-897259c6cb9b
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle45.00
      - .dflow
        eb7b2293-870c-43be-82ac-897259c6cb9b
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle90.00
      - .dflow
        eb7b2293-870c-43be-82ac-897259c6cb9b
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - setting.json
  - lambda500
    - angle135.00
      - .dflow
        3dd9b984-c684-42c7-8f97-0cbfd954371b
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle45.00
      - .dflow
        3dd9b984-c684-42c7-8f97-0cbfd954371b
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle90.00
      - .dflow
        3dd9b984-c684-42c7-8f97-0cbfd954371b
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - setting.json
  - lambda50
    - angle135.00
      - .dflow
        e4fb3ff6-ba15-4cec-9f1f-d3d89caa6817
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle45.00
      - .dflow
        e4fb3ff6-ba15-4cec-9f1f-d3d89caa6817
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle90.00
      - .dflow
        e4fb3ff6-ba15-4cec-9f1f-d3d89caa6817
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - setting.json
  - lambda5
    - angle135.00
      - .dflow
        0c6b3c9b-fd33-4cbd-a888-18e21005464e
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle45.00
      - .dflow
        0c6b3c9b-fd33-4cbd-a888-18e21005464e
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - angle90.00
      - .dflow
        0c6b3c9b-fd33-4cbd-a888-18e21005464e
      - Fe.upf
      - INPUT
      - KPT
      - STRU
      - input
      - pwscf.xml
      - run.sh
    - setting.json
  - total_time
- qe-noconstrain
  - Fe.upf
  - INPUT
  - KPT
  - STRU
  - input
  - pwscf.xml
- results
  - angle0
  - angle117
  - angle11
  - angle125
  - angle14
  - angle180
  - angle20
  - angle33
  - angle37
  - angle42
  - angle54
  - angle5
  - angle69
  - angle74
  - angle80
  - angle88
  - qe
    - qe-steps
    - qe-times
    - results-lambda2000
      - angle135.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle45.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle90.00
        Fe.upf
        KPT
        STRU
        input
        pwscf.xml
      - setting.json1
      - setting.json
    - results-lambda20
      - angle135.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle45.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle90.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - setting.json
    - results-lambda500
      - angle135.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle45.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle90.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
    - results-lambda50
      - angle135.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle45.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle90.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - setting.json
    - results-lambda5
      - angle135.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle45.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle90.00
        Fe.upf
        KPT
        STRU
        input
        pwscf.xml
      - metrics.json
      - setting.json
    - results
      - angle0.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle135.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle180.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle45.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - angle90.00
        Fe.upf
        INPUT
        KPT
        STRU
        pwscf.xml
      - metrics.json
      - setting.json
  - setting.json
  - steps-abacus
- scf
  - 5237bfec745d3ce989d9e2e6788dbf21ba50f55a_task_tag_finished
  - Co.upf
  - Cs.upf
  - Cs_gga_10au_100Ry_4s2p1d.orb
  - F.upf
  - F_gga_8au_100Ry_2s2p1d.orb
  - INPUT
  - K.upf
  - KPT
  - K_gga_10au_100Ry_4s2p1d.orb
  - O.upf
  - STRU
  - V.upf
  - V_gga_8au_100Ry_4s2p2d1f.orb
  - err
  - hubbard.json
  - log
  - slurm-1044791.out
- sp
  - .INPUT.swp
  - Fe_ONCV_PBE-1.2.upf
  - Fe_gga_7au_100Ry_4s2p2d1f.orb
  - INPUT
  - KPT
  - O.upf
  - O_gga_6au_100Ry_2s2p1d.orb
  - STRU
  - Sr_ONCV_PBE-1.2.upf
  - Sr_gga_10au_100Ry_4s2p1d.orb
  - Ti_ONCV_PBE-1.2.upf
  - Ti_gga_7au_100Ry_4s2p2d1f.orb
  - nupdown10
  - nupdown30
  - nupdown32
  - nupdown40
- task.015868
  - B.upf
  - B_gga_8au_100Ry_2s2p1d.orb
  - INPUT
  - KPT
  - Mn.upf
  - Mn_gga_8au_100Ry_4s2p2d1f.orb
  - STRU
  - Ta.upf
  - Ta_gga_8au_150.0Ry_4s2p2d1f.orb
  - log1
  - log2
  - log3
  - log4
  - log5
  - log6
  - log7
  - log
- test-u-relax
  - Ca.upf
  - Ca_gga_10au_100Ry_4s2p1d.orb
  - Fe_ONCV_PBE-1.2.upf
  - Fe_gga_7au_100Ry_4s2p2d1f.orb
  - INCAR
  - INPUT-bak
  - INPUT
  - KPOINTS
  - KPT
  - O.upf
  - O_gga_6au_100Ry_2s2p1d.orb
  - POSCAR
  - STRU-bak1
  - STRU-bak
  - STRU
  - Sr_ONCV_PBE-1.2.upf
  - Sr_gga_10au_100Ry_4s2p1d.orb
  - Ti_ONCV_PBE-1.2.upf
  - Ti_gga_7au_100Ry_4s2p2d1f.orb
  - log-lcao
  - log-mpi1
  - log-pw1
  - log-pw2
  - log-pw3
  - log-pw4
  - log-pw5
  - log-pw6
  - log-pw7
  - log-pw
  - log-test-new1
  - log-test-new2
  - log-test-new
  - log-test-noU1
  - log-test-noU
  - log-test
  - log1
  - log
  - test-pw-end
- test_dspin_scal
  - Fe.upf
  - Fe16
  - Fe24
  - Fe2
  - Fe36
  - Fe4
  - Fe54
  - Fe8
  - Fe_gga_8au_200.0Ry_4s2p2d1f.orb
  - INPUT
  - KPT
  - STRU
  - setting.json
- virial
  - fail_example
    - abacus
      - INPUT
      - KPT
      - POSCAR
      - STRU
      - deepmd
        type.raw
        type_map.raw
      - log-test1
      - log-test
      - log
      - machine_bohr_dcu.json
      - stru2poscar.py
    - qe
      - POSCAR
      - deepmd
        type.raw
        type_map.raw
      - machine_qe.json
      - poscar2qe.py
      - scf.in
      - scf.out
  - pp/pp_all
- volume-0.240
  - Fe.upf
  - Fe_gga_7au_100Ry_4s2p2d1f.orb
  - INPUT
  - KPT
  - STRU
  - cal_cos.sh
  - grad1_no_lambda_loop1
  - grad1_no_lambda_loop
  - grad1_try
  - grad2_trans1_lambda_loop
  - grad2_trans1
  - log-scf-test
  - log1-nc-grad1
  - log1-nc
  - log10
  - log11
  - log12
  - log13
  - log14
  - log15
  - log1
  - log2-nc-grad1-lda
  - log2-nc-grad1-pbe-1000
  - log2-nc-grad1
  - log2-nc-grad2-pbe-1000-111
  - log2-nc-grad2-pbe-1000
  - log2-nspin2-pbe-1000
  - log2
  - log3_grad2_try1
  - log3_grad2_try2
  - log3_grad2_try3
  - log3_grad2_try4
  - log3_grad2_try5
  - log3_grad2_try
  - log3_nspin2
  - log3nspin2
  - log3
  - log4_grad1_ds
  - log4_grad2_ds1
  - log4_grad2_ds2
  - log4_grad2_ds
  - log4
  - log5
  - log6
  - log7
  - log8
  - log9
  - log
  - nspin4_pw_grad1_2
  - nspin4_pw_grad1_3
  - nspin4_pw_grad1
  - nspin4_pw_grad2_2
  - nspin4_pw_grad2_3
  - nspin4_pw_grad2
  - running_one
  - running_two
  - ttt

`‎CLAUDE.md‎`

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