Add Fe collinear coarse

datasets/Fe_collinear_coarse/Fe_dn.amn

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+version https://git-lfs.github.com/spec/v1
+oid sha256:f11243d79eaaeeb865f2f9c1ef951284a893d43e02434539e55726564c2e3fad
+size 56259

datasets/Fe_collinear_coarse/Fe_dn.eig

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+version https://git-lfs.github.com/spec/v1
+oid sha256:ce136f6c0987b2760b278ef887425448b9692fe3793ed4ee8dcc039bc6df615a
+size 3480

datasets/Fe_collinear_coarse/Fe_dn.mmn

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+version https://git-lfs.github.com/spec/v1
+oid sha256:2e701df3b092ec7cf3a1f00ec15d3b5938e9bf3040a73bbb016477cf9f5cb6be
+size 801795

datasets/Fe_collinear_coarse/Fe_dn.win

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+Fe_up.win

datasets/Fe_collinear_coarse/Fe_up.amn

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+version https://git-lfs.github.com/spec/v1
+oid sha256:735d6025dea2118f8874a771dd7ddd0f4949a0f81c5e55d52209cb7c38bc3ff5
+size 56259

datasets/Fe_collinear_coarse/Fe_up.eig

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+version https://git-lfs.github.com/spec/v1
+oid sha256:2bc3c14c29efa6db22c9efa3970583b8ababf0d6b2166525c3baab90a58df8fb
+size 3480

datasets/Fe_collinear_coarse/Fe_up.mmn

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+version https://git-lfs.github.com/spec/v1
+oid sha256:6372b7ec341c380bcb5b387aa9fc11c10c924de8596049274a947180afd58a6b
+size 801795

datasets/Fe_collinear_coarse/Fe_up.win

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+num_bands         =   15
+num_wann          =   9
+exclude_bands     =  1-4
+
+dis_froz_max      =  22
+dis_num_iter      =  5000
+dis_conv_tol      =  1d-10
+
+conv_tol          =  1d-10
+conv_window       =  3
+num_iter          =  5000
+num_cg_steps      =  200
+
+auto_projections  = true
+# begin projections
+# Fe: s;p;d
+# end projections
+
+fermi_energy = 17.1114
+
+# restart = plot
+bands_plot = true
+write_tb = true
+# use_ws_distance = false
+
+begin kpoint_path
+G 0.0  0.0   0.0    H 0.5  0.5  -0.5
+H 0.5  0.5  -0.5    N 0.5  0.0  -0.5
+N 0.5  0.0  -0.5    G 0.0  0.0   0.0
+G 0.0  0.0   0.0    P 0.75 0.25 -0.25
+P 0.75 0.25 -0.25   H 0.5  0.5  -0.5
+P 0.75 0.25 -0.25   N 0.5  0.0  -0.5
+end kpoint_path
+
+begin unit_cell_cart
+bohr
+ 2.71175  2.71175 2.71175
+-2.71175  2.71175 2.71175
+-2.71175 -2.71175 2.71175
+end unit_cell_cart
+
+begin atoms_frac
+Fe  0.000  0.000  0.000
+end atoms_frac
+
+mp_grid           = 2 2 2
+
+begin kpoints
+  0.00000000  0.00000000  0.00000000  1.250000e-01
+  0.00000000  0.00000000  0.50000000  1.250000e-01
+  0.00000000  0.50000000  0.00000000  1.250000e-01
+  0.00000000  0.50000000  0.50000000  1.250000e-01
+  0.50000000  0.00000000  0.00000000  1.250000e-01
+  0.50000000  0.00000000  0.50000000  1.250000e-01
+  0.50000000  0.50000000  0.00000000  1.250000e-01
+  0.50000000  0.50000000  0.50000000  1.250000e-01
+end kpoints

datasets/Fe_collinear_coarse/Fe_updn.mud

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+version https://git-lfs.github.com/spec/v1
+oid sha256:ff22644927f927af634e815a6434967a7148a0bd4e8f20170ee45b35ce19ae1b
+size 93699

datasets/Fe_collinear_coarse/inputs/Fe_dn.win

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+../Fe_dn.win

datasets/Fe_collinear_coarse/inputs/Fe_up.win

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+../Fe_up.win

datasets/Fe_collinear_coarse/inputs/bands.in

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+&CONTROL
+  calculation = 'bands'
+  etot_conv_thr =   2.0000000000d-05
+  forc_conv_thr =   1.0000000000d-04
+  max_seconds =   4.1040000000d+04
+  outdir = './out/'
+  prefix = 'Fe'
+  pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
+  restart_mode = 'from_scratch'
+  tprnfor = .true.
+  tstress = .true.
+  verbosity = 'high'
+/
+&system
+  ibrav = 3
+  celldm(1) = 5.4235
+  nat = 1
+  ntyp = 1
+  ecutwfc = 90
+  ecutrho = 1080
+  nspin = 2
+  nbnd = 25
+  starting_magnetization(1) = -1
+  occupations = 'smearing'
+  smearing = 'cold'
+  degauss = 0.02
+! nosym = .true.
+/
+&ELECTRONS
+  conv_thr =   4.0000000000d-10
+  diago_full_acc = .true.
+  electron_maxstep = 80
+  mixing_beta =   4.0000000000d-01
+  startingpot = 'file'
+/
+ATOMIC_SPECIES
+Fe 55.85 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
+ATOMIC_POSITIONS
+Fe 0.0 0.0 0.0
+K_POINTS crystal
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datasets/Fe_collinear_coarse/inputs/nscf.in

@@ -0,0 +1,39 @@
+&control
+  calculation = 'nscf'
+  restart_mode = 'from_scratch'
+  pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
+  outdir = 'out/'
+  prefix = 'Fe'
+/
+&system
+  ibrav = 3
+  celldm(1) = 5.4235
+  nat = 1
+  ntyp = 1
+  ecutwfc = 90
+  ecutrho = 1080
+  nspin = 2
+  starting_magnetization(1) = -1
+  nbnd = 19
+  occupations = 'smearing'
+  smearing = 'cold'
+  degauss = 0.02
+  nosym = .true.
+/
+&electrons
+  conv_thr = 1.0e-10
+/
+ATOMIC_SPECIES
+Fe 55.85 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
+ATOMIC_POSITIONS
+Fe 0.0 0.0 0.0
+K_POINTS crystal
+8
+  0.00000000  0.00000000  0.00000000  1.250000e-01
+  0.00000000  0.00000000  0.50000000  1.250000e-01
+  0.00000000  0.50000000  0.00000000  1.250000e-01
+  0.00000000  0.50000000  0.50000000  1.250000e-01
+  0.50000000  0.00000000  0.00000000  1.250000e-01
+  0.50000000  0.00000000  0.50000000  1.250000e-01
+  0.50000000  0.50000000  0.00000000  1.250000e-01
+  0.50000000  0.50000000  0.50000000  1.250000e-01

datasets/Fe_collinear_coarse/inputs/p2w_dn.in

@@ -0,0 +1,12 @@
+&inputpp
+   outdir = 'out/'
+   prefix = 'Fe'
+   seedname = 'Fe_dn'
+   spin_component = 'down'
+   atom_proj = .true.
+   atom_proj_exclude = 1   3 4 5
+   write_mmn = .true.
+   write_amn = .true.
+   write_spn = .true.
+   write_unk = .false.
+/

datasets/Fe_collinear_coarse/inputs/p2w_mud.in

@@ -0,0 +1,12 @@
+&inputpp
+   outdir = 'out/'
+   prefix = 'Fe'
+   seedname = 'Fe_updn'
+   write_mmn = .false.
+   write_amn = .false.
+   atom_proj = .true.
+   write_eig = .false.
+   write_spn = .false.
+   write_unk = .false.
+   write_mud = .true.
+/

datasets/Fe_collinear_coarse/inputs/p2w_up.in

@@ -0,0 +1,12 @@
+&inputpp
+   outdir = 'out/'
+   prefix = 'Fe'
+   seedname = 'Fe_up'
+   spin_component = 'up'
+   atom_proj = .true.
+   atom_proj_exclude = 1   3 4 5
+   write_mmn = .true.
+   write_amn = .true.
+   write_spn = .true.
+   write_unk = .false.
+/

datasets/Fe_collinear_coarse/inputs/run.sh

@@ -0,0 +1,41 @@
+#!/bin/bash
+
+set -e
+
+NP=8
+NK=4
+
+PWX=pw.x
+P2WX=pw2wannier90.x
+W90X=wannier90.x
+
+F='scf'
+mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
+
+F='bands'
+mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
+cp out/Fe.xml qe_bands.xml
+
+F='nscf'
+mpirun -n $NP $PWX -nk $NK -in $F.in > $F.out
+
+F='Fe_up.win'
+mpirun -n $NP $W90X -pp $F
+if [ ! -f 'Fe_dn.nnkp' ]; then
+    ln -s Fe_up.nnkp Fe_dn.nnkp
+fi
+if [ ! -f 'Fe_updn.nnkp' ]; then
+    ln -s Fe_up.nnkp Fe_updn.nnkp
+fi
+
+F='p2w_up'
+mpirun -n $NP $P2WX -in $F.in > $F.out
+F='p2w_dn'
+mpirun -n $NP $P2WX -in $F.in > $F.out
+F='p2w_mud'
+mpirun -n $NP $P2WX -in $F.in > $F.out
+
+F='Fe_up.win'
+mpirun -n $NP $W90X $F
+F='Fe_dn.win'
+mpirun -n $NP $W90X $F

datasets/Fe_collinear_coarse/inputs/scf.in

@@ -0,0 +1,29 @@
+&control
+  calculation = 'scf'
+  restart_mode = 'from_scratch'
+  pseudo_dir = '../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/'
+  outdir = 'out/'
+  prefix = 'Fe'
+/
+&system
+  ibrav = 3
+  celldm(1) = 5.4235
+  nat = 1
+  ntyp = 1
+  ecutwfc = 90
+  ecutrho = 1080
+  nspin = 2
+  starting_magnetization(1) = -1
+  occupations = 'smearing'
+  smearing = 'cold'
+  degauss = 0.02
+/
+&electrons
+  conv_thr = 1.0e-8
+/
+ATOMIC_SPECIES
+Fe 55.85 Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
+ATOMIC_POSITIONS
+Fe 0.0 0.0 0.0
+K_POINTS (automatic)
+6 6 6 0 0 0

datasets/Fe_collinear_coarse/outputs/Fe_dn.chk

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:16a16a608a831a1f608ab221c2cb8ddaf13cbca5b8703dd58055dc053ec2fa7b
+size 153481

datasets/Fe_collinear_coarse/outputs/Fe_dn.wout

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2d1e9d244845f7ac488f864fb7dec88fbbca3cdfc5302d1b51914bd383e2b71a
+size 2228777

datasets/Fe_collinear_coarse/outputs/Fe_dn_band.dat

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+version https://git-lfs.github.com/spec/v1
+oid sha256:b1c87fe8e0e1d31dbbdfcdc08a748188275f8c01b7eaf1f586ab650333cd122c
+size 139023

datasets/Fe_collinear_coarse/outputs/Fe_dn_band.gnu

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+version https://git-lfs.github.com/spec/v1
+oid sha256:f72041fba778858fa5093c8b0a32cd91e4aef1a090fbc02cabbde58668a0e250
+size 541

datasets/Fe_collinear_coarse/outputs/Fe_dn_band.kpt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c6e92512af0478a5d01212415c73114e36c937a10087be7e1b688eed99d9b981
+size 20137

datasets/Fe_collinear_coarse/outputs/Fe_dn_band.labelinfo.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:65979b3d6001da1e044cc94b0d3790ea7c99fd468b335a76af3972dad9abb780
+size 872

datasets/Fe_collinear_coarse/outputs/Fe_dn_tb.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0a625b67c40d7fee04080f889fd9287d14a6dd43da65c4120177439ff46f4969
+size 187994

datasets/Fe_collinear_coarse/outputs/Fe_dn_wsvec.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:799a97548b416b9337513605c8cc12d995a1d2e66fc0b23387b8a99068234f3a
+size 60401

datasets/Fe_collinear_coarse/outputs/Fe_up.chk

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8b54bf5fa1138a33136fed60c3f1f44d45a83f60901c3ee7c57be1f0f231c7f0
+size 153481

datasets/Fe_collinear_coarse/outputs/Fe_up.nnkp

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d522c14a94fde9fcd2118d984a2c288df0b55855f280f2a957ddd3f100a63201
+size 4003

datasets/Fe_collinear_coarse/outputs/Fe_up.wout

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c7211e363361f67d9b6c8835bc6b822c7576cb0d273b4d8b12426202dfac51f2
+size 1555233

datasets/Fe_collinear_coarse/outputs/Fe_up_band.dat

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+version https://git-lfs.github.com/spec/v1
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+size 139023

datasets/Fe_collinear_coarse/outputs/Fe_up_band.gnu

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+size 541

datasets/Fe_collinear_coarse/outputs/Fe_up_band.kpt

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+size 20137

datasets/Fe_collinear_coarse/outputs/Fe_up_band.labelinfo.dat

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+size 872

datasets/Fe_collinear_coarse/outputs/Fe_up_tb.dat

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+size 187994

datasets/Fe_collinear_coarse/outputs/Fe_up_wsvec.dat

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+version https://git-lfs.github.com/spec/v1
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+size 60401

datasets/Fe_collinear_coarse/outputs/nscf.out

@@ -0,0 +1,302 @@
+
+     Program PWSCF v.6.8 starts on  6Apr2026 at 12:29:40 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     K-points division:     npool     =       4
+     R & G space division:  proc/nbgrp/npool/nimage =       2
+     30016 MiB available memory on the printing compute node when the environment starts
+
+     Reading input from nscf.in
+     Message from routine read_cards :
+     DEPRECATED: no units specified in ATOMIC_POSITIONS card
+     Message from routine read_cards :
+     ATOMIC_POSITIONS: units set to alat
+
+     Current dimensions of program PWSCF are:
+     Max number of different atomic species (ntypx) = 10
+     Max number of k-points (npk) =  40000
+     Max angular momentum in pseudopotentials (lmaxx) =  4
+
+     Atomic positions and unit cell read from directory:
+     out/Fe.save/
+
+     file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s)  3D renormalized
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         894     301    100                23870     4606     872
+     Max         895     302    101                23871     4607     873
+     Sum        1789     603    201                47741     9213    1745
+
+     Using Slab Decomposition
+
+
+
+     bravais-lattice index     =            3
+     lattice parameter (alat)  =       5.4235  a.u.
+     unit-cell volume          =      79.7644 (a.u.)^3
+     number of atoms/cell      =            1
+     number of atomic types    =            1
+     number of electrons       =        16.00
+     number of Kohn-Sham states=           19
+     kinetic-energy cutoff     =      90.0000  Ry
+     charge density cutoff     =    1080.0000  Ry
+     Exchange-correlation= SLA  PW   PSX  PSC
+                           (   1   4  10   8   0   0   0)
+
+     celldm(1)=   5.423500  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
+
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (   0.500000   0.500000   0.500000 )  
+               a(2) = (  -0.500000   0.500000   0.500000 )  
+               a(3) = (  -0.500000  -0.500000   0.500000 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = (  1.000000  0.000000  1.000000 )  
+               b(2) = ( -1.000000  1.000000  0.000000 )  
+               b(3) = (  0.000000 -1.000000  1.000000 )  
+
+
+     PseudoPot. # 1 for Fe read from file:
+     ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
+     MD5 check sum: 4d7ec5aa2156491519a4322664fbbf52
+     Pseudo is Projector augmented-wave + core cor, Zval = 16.0
+     Generated using "atomic" code by A. Dal Corso  v.6.0 svn rev. 13079
+     Shape of augmentation charge: PSQ
+     Using radial grid of 1191 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
+        Fe            16.00    55.85000     Fe( 1.00)
+
+     Starting magnetic structure 
+     atomic species   magnetization
+        Fe          -1.000
+
+     No symmetry found
+
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Fe  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+
+     number of k points=     8  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
+        k(    2) = (   0.0000000  -0.5000000   0.5000000), wk =   0.1250000
+        k(    3) = (  -0.5000000   0.5000000   0.0000000), wk =   0.1250000
+        k(    4) = (  -0.5000000   0.0000000   0.5000000), wk =   0.1250000
+        k(    5) = (   0.5000000   0.0000000   0.5000000), wk =   0.1250000
+        k(    6) = (   0.5000000  -0.5000000   1.0000000), wk =   0.1250000
+        k(    7) = (   0.0000000   0.5000000   0.5000000), wk =   0.1250000
+        k(    8) = (   0.0000000   0.0000000   1.0000000), wk =   0.1250000
+
+     Dense  grid:    47741 G-vectors     FFT dimensions: (  50,  50,  50)
+
+     Smooth grid:     9213 G-vectors     FFT dimensions: (  30,  30,  30)
+
+     Estimated max dynamical RAM per process >      31.03 MB
+
+     Estimated total dynamical RAM >     248.20 MB
+
+     Check: negative core charge=   -0.000010
+     Generating pointlists ...
+     new r_m :   0.3572 (alat units)  1.9375 (a.u.) for type    1
+
+     The potential is recalculated from file :
+     out/Fe.save/charge-density
+
+
+     negative rho (up, down):  3.337E-05 0.000E+00
+     Starting wfcs are   13 randomized atomic wfcs +    6 random wfcs
+     Checking if some PAW data can be deallocated... 
+
+     Band Structure Calculation
+     Davidson diagonalization with overlap
+
+     ethr =  6.25E-13,  avg # of iterations = 27.1
+
+     total cpu time spent up to now is        2.0 secs
+
+     End of band structure calculation
+
+ ------ SPIN UP ------------
+
+
+          k = 0.0000 0.0000 0.0000 (  1157 PWs)   bands (ev):
+
+   -67.8627 -33.8643 -33.8643 -33.8643   9.0940  16.9732  16.9732  16.9732
+    18.8855  18.8855  41.5291  41.5291  41.5291  46.7973  46.7973  49.2624
+    49.2624  49.2624  49.9552
+
+          k = 0.0000-0.5000 0.5000 (  1148 PWs)   bands (ev):
+
+   -67.7885 -34.2700 -33.9997 -33.8642  13.7567  15.7359  17.7876  18.7614
+    19.1304  19.8682  25.6001  35.2001  37.2628  40.5929  44.3007  50.9739
+    55.2084  57.1626  63.0751
+
+          k =-0.5000 0.5000 0.0000 (  1148 PWs)   bands (ev):
+
+   -67.7885 -34.2700 -33.9997 -33.8642  13.7567  15.7359  17.7876  18.7614
+    19.1304  19.8682  25.6001  35.2001  37.2628  40.5929  44.3007  50.9739
+    55.2084  57.1626  63.0751
+
+          k =-0.5000 0.0000 0.5000 (  1148 PWs)   bands (ev):
+
+   -67.7885 -34.2700 -33.9997 -33.8642  13.7567  15.7359  17.7876  18.7614
+    19.1304  19.8682  25.6001  35.2001  37.2628  40.5929  44.3007  50.9739
+    55.2084  57.1626  63.0751
+
+          k = 0.5000 0.0000 0.5000 (  1148 PWs)   bands (ev):
+
+   -67.7885 -34.2700 -33.9997 -33.8642  13.7567  15.7359  17.7876  18.7614
+    19.1304  19.8682  25.6001  35.2001  37.2628  40.5929  44.3007  50.9739
+    55.2084  57.1626  63.0751
+
+          k = 0.5000-0.5000 1.0000 (  1148 PWs)   bands (ev):
+
+   -67.7885 -34.2700 -33.9997 -33.8642  13.7567  15.7359  17.7876  18.7614
+    19.1304  19.8682  25.6001  35.2001  37.2628  40.5929  44.3007  50.9739
+    55.2084  57.1626  63.0751
+
+          k = 0.0000 0.5000 0.5000 (  1148 PWs)   bands (ev):
+
+   -67.7885 -34.2700 -33.9997 -33.8642  13.7567  15.7359  17.7876  18.7614
+    19.1304  19.8682  25.6001  35.2001  37.2628  40.5929  44.3007  50.9739
+    55.2084  57.1626  63.0751
+
+          k = 0.0000 0.0000 1.0000 (  1168 PWs)   bands (ev):
+
+   -67.7340 -34.1553 -34.1553 -34.1553  14.3882  14.3882  19.5770  19.5770
+    19.5770  27.0691  27.0691  27.0691  33.5254  33.5254  38.0227  55.9300
+    64.9286  64.9286  64.9286
+
+ ------ SPIN DOWN ----------
+
+
+          k = 0.0000 0.0000 0.0000 (  1157 PWs)   bands (ev):
+
+   -70.5018 -36.4580 -36.4580 -36.4580   8.8714  15.0153  15.0153  15.0153
+    16.2062  16.2062  41.6718  41.6718  41.6718  46.5111  46.5111  48.5166
+    48.5166  48.5166  48.9616
+
+          k = 0.0000-0.5000 0.5000 (  1148 PWs)   bands (ev):
+
+   -70.4339 -36.8230 -36.5814 -36.4574  12.4643  13.9774  16.2560  16.3853
+    17.5925  17.6164  24.1821  35.1048  36.6752  39.9687  43.5772  50.8591
+    54.9774  56.5044  62.2567
+
+          k =-0.5000 0.5000 0.0000 (  1148 PWs)   bands (ev):
+
+   -70.4339 -36.8230 -36.5814 -36.4574  12.4643  13.9774  16.2560  16.3853
+    17.5925  17.6164  24.1821  35.1048  36.6752  39.9687  43.5772  50.8591
+    54.9774  56.5044  62.2567
+
+          k =-0.5000 0.0000 0.5000 (  1148 PWs)   bands (ev):
+
+   -70.4339 -36.8230 -36.5814 -36.4574  12.4643  13.9774  16.2560  16.3853
+    17.5925  17.6164  24.1821  35.1048  36.6752  39.9687  43.5772  50.8591
+    54.9774  56.5044  62.2567
+
+          k = 0.5000 0.0000 0.5000 (  1148 PWs)   bands (ev):
+
+   -70.4339 -36.8230 -36.5814 -36.4574  12.4643  13.9774  16.2560  16.3853
+    17.5925  17.6164  24.1821  35.1048  36.6752  39.9687  43.5772  50.8591
+    54.9774  56.5044  62.2567
+
+          k = 0.5000-0.5000 1.0000 (  1148 PWs)   bands (ev):
+
+   -70.4339 -36.8230 -36.5814 -36.4574  12.4643  13.9774  16.2560  16.3853
+    17.5925  17.6164  24.1821  35.1048  36.6752  39.9687  43.5772  50.8591
+    54.9774  56.5044  62.2567
+
+          k = 0.0000 0.5000 0.5000 (  1148 PWs)   bands (ev):
+
+   -70.4339 -36.8230 -36.5814 -36.4574  12.4643  13.9774  16.2560  16.3853
+    17.5925  17.6164  24.1821  35.1048  36.6752  39.9687  43.5772  50.8591
+    54.9774  56.5044  62.2567
+
+          k = 0.0000 0.0000 1.0000 (  1168 PWs)   bands (ev):
+
+   -70.3836 -36.7221 -36.7221 -36.7221  12.5970  12.5970  17.3344  17.3344
+    17.3344  26.7347  26.7347  26.7347  32.3913  32.3913  37.0157  55.6821
+    64.3935  64.3935  64.3935
+
+     the Fermi energy is    17.7360 ev
+     (compare with:    17.1114 eV, computed in scf)
+
+     Writing all to output data dir out/Fe.save/
+
+     init_run     :      0.52s CPU      0.55s WALL (       1 calls)
+     electrons    :      0.49s CPU      0.52s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
+     potinit      :      0.20s CPU      0.22s WALL (       1 calls)
+     hinit0       :      0.30s CPU      0.30s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.49s CPU      0.51s WALL (       1 calls)
+     v_of_rho     :      0.05s CPU      0.06s WALL (       1 calls)
+     newd         :      0.01s CPU      0.02s WALL (       1 calls)
+     PAW_pot      :      0.08s CPU      0.09s WALL (       1 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.00s CPU      0.00s WALL (       4 calls)
+     cegterg      :      0.40s CPU      0.43s WALL (       7 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.04s CPU      0.04s WALL (     114 calls)
+     h_psi        :      0.34s CPU      0.36s WALL (     121 calls)
+     s_psi        :      0.00s CPU      0.00s WALL (     121 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (     110 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.00s CPU      0.00s WALL (     121 calls)
+     vloc_psi     :      0.33s CPU      0.35s WALL (     121 calls)
+     add_vuspsi   :      0.00s CPU      0.00s WALL (     121 calls)
+
+     General routines
+     calbec       :      0.00s CPU      0.00s WALL (     121 calls)
+     fft          :      0.09s CPU      0.09s WALL (      23 calls)
+     ffts         :      0.06s CPU      0.06s WALL (       2 calls)
+     fftw         :      0.30s CPU      0.32s WALL (    3018 calls)
+     interpolate  :      0.07s CPU      0.07s WALL (       2 calls)
+     davcio       :      0.00s CPU      0.00s WALL (       8 calls)
+
+     Parallel routines
+
+     PWSCF        :      1.97s CPU      2.05s WALL
+
+
+   This run was terminated on:  12:29:42   6Apr2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

datasets/Fe_collinear_coarse/outputs/p2w_dn.out

@@ -0,0 +1,171 @@
+
+     Program PW2WANNIER v.6.8 starts on  6Apr2026 at 12:30:14 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     R & G space division:  proc/nbgrp/npool/nimage =       8
+     30400 MiB available memory on the printing compute node when the environment starts
+
+
+     Reading nscf_save data
+
+     Reading xml data from directory:
+
+     out/Fe.save/
+     file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s)  3D renormalized
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBESOL
+                           (   1   4  10   8   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         223      75     25                 5967     1151     218
+     Max         224      76     26                 5968     1152     219
+     Sum        1789     603    201                47741     9213    1745
+
+     Using Slab Decomposition
+
+
+     Check: negative core charge=   -0.000010
+
+     negative rho (up, down):  3.337E-05 0.000E+00
+     Reading collected, re-writing distributed wavefunctions
+
+  Spin CASE ( down )
+
+  Wannier mode is: standalone     
+
+  -----------------
+  *** Reading nnkp 
+  -----------------
+
+  Checking info from wannier.nnkp file
+
+  - Real lattice is ok
+  - Reciprocal lattice is ok
+  - K-points are ok
+  - Number of wannier functions is ok (  9)
+  - All guiding functions are given 
+
+ Projections:
+
+  Reading data about k-point neighbours 
+
+  All neighbours are found 
+
+  Opening pp-files 
+
+
+  -------------------------------------
+  *** Compute  A with atomic projectors
+  -------------------------------------
+
+  Use atomic projectors from UPF
+ 
+     (read from pseudopotential files):
+
+     state #   1: atom   1 (Fe ), wfc  1 (l=0 m= 1)
+     state #   2: atom   1 (Fe ), wfc  2 (l=0 m= 1)
+     state #   3: atom   1 (Fe ), wfc  3 (l=1 m= 1)
+     state #   4: atom   1 (Fe ), wfc  3 (l=1 m= 2)
+     state #   5: atom   1 (Fe ), wfc  3 (l=1 m= 3)
+     state #   6: atom   1 (Fe ), wfc  4 (l=1 m= 1)
+     state #   7: atom   1 (Fe ), wfc  4 (l=1 m= 2)
+     state #   8: atom   1 (Fe ), wfc  4 (l=1 m= 3)
+     state #   9: atom   1 (Fe ), wfc  5 (l=2 m= 1)
+     state #  10: atom   1 (Fe ), wfc  5 (l=2 m= 2)
+     state #  11: atom   1 (Fe ), wfc  5 (l=2 m= 3)
+     state #  12: atom   1 (Fe ), wfc  5 (l=2 m= 4)
+     state #  13: atom   1 (Fe ), wfc  5 (l=2 m= 5)
+ 
+     excluded projectors: 
+       1       3       4       5 
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+
+     Problem Sizes 
+       n_proj    =            9
+       natomwfc  =           13
+       num_bands =           15
+       nbnd      =           19
+       nkstot    =           16
+       iknum     =            8
+       npwx      =          141
+       nkb       =           18
+
+  AMN: iknum =        8
+       1       2       3       4       5       6       7       8
+
+  AMN calculated
+
+  ---------------
+  *** Compute  M 
+  ---------------
+
+  MMN: iknum =        8
+       1       2       3       4       5       6       7       8
+
+  MMN calculated
+
+  -----------------------------------
+  *** Non-collinear calculation is   
+      required for spin              
+      term  to be computed           
+  -----------------------------------
+  -----------------------------------
+  *** Orbital terms are not computed 
+  -----------------------------------
+
+  -----------------------------------
+  *** SHC terms are not computed 
+  -----------------------------------
+
+  ----------------
+  *** Write bands 
+  ----------------
+
+
+  -----------------------------
+  *** Plot info is not printed 
+  -----------------------------
+
+  -----------------------------
+  *** Parity info is not printed 
+  -----------------------------
+
+  ------------
+  *** Stop pp 
+  ------------
+
+
+     init_pw2wan  :      0.38s CPU      0.44s WALL (       1 calls)
+     compute_amn  :      0.01s CPU      0.01s WALL (       1 calls)
+     compute_mmn  :      0.20s CPU      0.21s WALL (       1 calls)
+
+
+     PW2WANNIER   :      0.59s CPU      0.65s WALL
+
+
+   This run was terminated on:  12:30:15   6Apr2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=
+

datasets/Fe_collinear_coarse/outputs/p2w_mud.out

@@ -0,0 +1,127 @@
+
+     Program PW2WANNIER v.6.8 starts on  6Apr2026 at 12:31:49 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     R & G space division:  proc/nbgrp/npool/nimage =       8
+     30409 MiB available memory on the printing compute node when the environment starts
+
+
+     Reading nscf_save data
+
+     Reading xml data from directory:
+
+     out/Fe.save/
+     file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s)  3D renormalized
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBESOL
+                           (   1   4  10   8   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         223      75     25                 5967     1151     218
+     Max         224      76     26                 5968     1152     219
+     Sum        1789     603    201                47741     9213    1745
+
+     Using Slab Decomposition
+
+
+     Check: negative core charge=   -0.000010
+
+     negative rho (up, down):  3.337E-05 0.000E+00
+     Reading collected, re-writing distributed wavefunctions
+
+  Spin CASE ( up )
+
+  Wannier mode is: standalone     
+
+  -----------------
+  *** Reading nnkp 
+  -----------------
+
+  Checking info from wannier.nnkp file
+
+  - Real lattice is ok
+  - Reciprocal lattice is ok
+  - K-points are ok
+  - Number of wannier functions is ok (  9)
+  - All guiding functions are given 
+
+ Projections:
+
+  Reading data about k-point neighbours 
+
+  All neighbours are found 
+
+  Opening pp-files 
+
+
+  -----------------------------
+  *** A matrix is not computed 
+  -----------------------------
+
+  -----------------------------
+  *** M matrix is not computed 
+  -----------------------------
+
+  -----------------------------------
+  *** Orbital terms are not computed 
+  -----------------------------------
+
+  -----------------------------------
+  *** SHC terms are not computed 
+  -----------------------------------
+
+  --------------------------
+  *** Bands are not written 
+  --------------------------
+
+  -----------------------------
+  *** Plot info is not printed 
+  -----------------------------
+
+  -----------------------------
+  *** Parity info is not printed 
+  -----------------------------
+
+  --------------------------------------------
+  *** Compute overlap between spin up and down
+  --------------------------------------------
+
+  MUD: iknum =        8
+       1       2       3       4       5       6       7       8
+
+  MUD calculated
+
+  ------------
+  *** Stop pp 
+  ------------
+
+
+     init_pw2wan  :      0.39s CPU      0.43s WALL (       1 calls)
+
+
+     PW2WANNIER   :      0.40s CPU      0.43s WALL
+
+
+   This run was terminated on:  12:31:49   6Apr2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=
+

datasets/Fe_collinear_coarse/outputs/p2w_up.out

@@ -0,0 +1,171 @@
+
+     Program PW2WANNIER v.6.8 starts on  6Apr2026 at 12:30:13 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     R & G space division:  proc/nbgrp/npool/nimage =       8
+     30015 MiB available memory on the printing compute node when the environment starts
+
+
+     Reading nscf_save data
+
+     Reading xml data from directory:
+
+     out/Fe.save/
+     file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s)  3D renormalized
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBESOL
+                           (   1   4  10   8   0   0   0)
+     Any further DFT definition will be discarded
+     Please, verify this is what you really want
+
+
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         223      75     25                 5967     1151     218
+     Max         224      76     26                 5968     1152     219
+     Sum        1789     603    201                47741     9213    1745
+
+     Using Slab Decomposition
+
+
+     Check: negative core charge=   -0.000010
+
+     negative rho (up, down):  3.337E-05 0.000E+00
+     Reading collected, re-writing distributed wavefunctions
+
+  Spin CASE ( up )
+
+  Wannier mode is: standalone     
+
+  -----------------
+  *** Reading nnkp 
+  -----------------
+
+  Checking info from wannier.nnkp file
+
+  - Real lattice is ok
+  - Reciprocal lattice is ok
+  - K-points are ok
+  - Number of wannier functions is ok (  9)
+  - All guiding functions are given 
+
+ Projections:
+
+  Reading data about k-point neighbours 
+
+  All neighbours are found 
+
+  Opening pp-files 
+
+
+  -------------------------------------
+  *** Compute  A with atomic projectors
+  -------------------------------------
+
+  Use atomic projectors from UPF
+ 
+     (read from pseudopotential files):
+
+     state #   1: atom   1 (Fe ), wfc  1 (l=0 m= 1)
+     state #   2: atom   1 (Fe ), wfc  2 (l=0 m= 1)
+     state #   3: atom   1 (Fe ), wfc  3 (l=1 m= 1)
+     state #   4: atom   1 (Fe ), wfc  3 (l=1 m= 2)
+     state #   5: atom   1 (Fe ), wfc  3 (l=1 m= 3)
+     state #   6: atom   1 (Fe ), wfc  4 (l=1 m= 1)
+     state #   7: atom   1 (Fe ), wfc  4 (l=1 m= 2)
+     state #   8: atom   1 (Fe ), wfc  4 (l=1 m= 3)
+     state #   9: atom   1 (Fe ), wfc  5 (l=2 m= 1)
+     state #  10: atom   1 (Fe ), wfc  5 (l=2 m= 2)
+     state #  11: atom   1 (Fe ), wfc  5 (l=2 m= 3)
+     state #  12: atom   1 (Fe ), wfc  5 (l=2 m= 4)
+     state #  13: atom   1 (Fe ), wfc  5 (l=2 m= 5)
+ 
+     excluded projectors: 
+       1       3       4       5 
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+
+     Problem Sizes 
+       n_proj    =            9
+       natomwfc  =           13
+       num_bands =           15
+       nbnd      =           19
+       nkstot    =           16
+       iknum     =            8
+       npwx      =          141
+       nkb       =           18
+
+  AMN: iknum =        8
+       1       2       3       4       5       6       7       8
+
+  AMN calculated
+
+  ---------------
+  *** Compute  M 
+  ---------------
+
+  MMN: iknum =        8
+       1       2       3       4       5       6       7       8
+
+  MMN calculated
+
+  -----------------------------------
+  *** Non-collinear calculation is   
+      required for spin              
+      term  to be computed           
+  -----------------------------------
+  -----------------------------------
+  *** Orbital terms are not computed 
+  -----------------------------------
+
+  -----------------------------------
+  *** SHC terms are not computed 
+  -----------------------------------
+
+  ----------------
+  *** Write bands 
+  ----------------
+
+
+  -----------------------------
+  *** Plot info is not printed 
+  -----------------------------
+
+  -----------------------------
+  *** Parity info is not printed 
+  -----------------------------
+
+  ------------
+  *** Stop pp 
+  ------------
+
+
+     init_pw2wan  :      0.41s CPU      0.45s WALL (       1 calls)
+     compute_amn  :      0.01s CPU      0.01s WALL (       1 calls)
+     compute_mmn  :      0.21s CPU      0.22s WALL (       1 calls)
+
+
+     PW2WANNIER   :      0.62s CPU      0.67s WALL
+
+
+   This run was terminated on:  12:30:14   6Apr2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=
+

datasets/Fe_collinear_coarse/outputs/qe_bands.xml

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2b536f09c26b86c51f0c89d37a44bdd8b44f02c7e978e0e1b6b777b10bee07dd
+size 1329955

datasets/Fe_collinear_coarse/outputs/scf.out

@@ -0,0 +1,526 @@
+
+     Program PWSCF v.6.8 starts on  6Apr2026 at 12:24:55 
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+          URL http://www.quantum-espresso.org", 
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     8 processors
+
+     MPI processes distributed on     1 nodes
+     K-points division:     npool     =       4
+     R & G space division:  proc/nbgrp/npool/nimage =       2
+     30911 MiB available memory on the printing compute node when the environment starts
+
+     Reading input from scf.in
+     Message from routine read_cards :
+     DEPRECATED: no units specified in ATOMIC_POSITIONS card
+     Message from routine read_cards :
+     ATOMIC_POSITIONS: units set to alat
+
+     Current dimensions of program PWSCF are:
+     Max number of different atomic species (ntypx) = 10
+     Max number of k-points (npk) =  40000
+     Max angular momentum in pseudopotentials (lmaxx) =  4
+     file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s)  3D renormalized
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         894     301     90                23870     4606     800
+     Max         895     302     91                23871     4607     801
+     Sum        1789     603    181                47741     9213    1601
+
+     Using Slab Decomposition
+
+
+
+     bravais-lattice index     =            3
+     lattice parameter (alat)  =       5.4235  a.u.
+     unit-cell volume          =      79.7644 (a.u.)^3
+     number of atoms/cell      =            1
+     number of atomic types    =            1
+     number of electrons       =        16.00
+     number of Kohn-Sham states=           12
+     kinetic-energy cutoff     =      90.0000  Ry
+     charge density cutoff     =    1080.0000  Ry
+     scf convergence threshold =      1.0E-08
+     mixing beta               =       0.7000
+     number of iterations used =            8  plain     mixing
+     Exchange-correlation= SLA  PW   PSX  PSC
+                           (   1   4  10   8   0   0   0)
+
+     celldm(1)=   5.423500  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
+
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (   0.500000   0.500000   0.500000 )  
+               a(2) = (  -0.500000   0.500000   0.500000 )  
+               a(3) = (  -0.500000  -0.500000   0.500000 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = (  1.000000  0.000000  1.000000 )  
+               b(2) = ( -1.000000  1.000000  0.000000 )  
+               b(3) = (  0.000000 -1.000000  1.000000 )  
+
+
+     PseudoPot. # 1 for Fe read from file:
+     ../../../pseudo/SSSP_1.1.2_PBEsol_efficiency/Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF
+     MD5 check sum: 4d7ec5aa2156491519a4322664fbbf52
+     Pseudo is Projector augmented-wave + core cor, Zval = 16.0
+     Generated using "atomic" code by A. Dal Corso  v.6.0 svn rev. 13079
+     Shape of augmentation charge: PSQ
+     Using radial grid of 1191 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
+        Fe            16.00    55.85000     Fe( 1.00)
+
+     Starting magnetic structure 
+     atomic species   magnetization
+        Fe          -1.000
+
+     48 Sym. Ops., with inversion, found
+
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Fe  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+
+     number of k points=    16  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
+        k(    2) = (   0.0000000  -0.1666667   0.1666667), wk =   0.0555556
+        k(    3) = (   0.0000000  -0.3333333   0.3333333), wk =   0.0555556
+        k(    4) = (   0.0000000   0.5000000  -0.5000000), wk =   0.0277778
+        k(    5) = (  -0.1666667  -0.1666667   0.3333333), wk =   0.1111111
+        k(    6) = (  -0.1666667   0.6666667  -0.5000000), wk =   0.2222222
+        k(    7) = (  -0.3333333   0.6666667  -0.3333333), wk =   0.0370370
+        k(    8) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
+        k(    9) = (   0.0000000  -0.1666667   0.5000000), wk =   0.1111111
+        k(   10) = (   0.0000000   0.6666667  -0.3333333), wk =   0.0555556
+        k(   11) = (  -0.1666667   0.8333333  -0.3333333), wk =   0.1111111
+        k(   12) = (   0.6666667  -0.6666667   0.3333333), wk =   0.0370370
+        k(   13) = (   0.5000000  -0.5000000   0.3333333), wk =   0.0555556
+        k(   14) = (   0.0000000   0.0000000   0.6666667), wk =   0.0277778
+        k(   15) = (   0.0000000   0.8333333  -0.1666667), wk =   0.0555556
+        k(   16) = (   0.0000000   0.0000000  -1.0000000), wk =   0.0046296
+
+     Dense  grid:    47741 G-vectors     FFT dimensions: (  50,  50,  50)
+
+     Smooth grid:     9213 G-vectors     FFT dimensions: (  30,  30,  30)
+
+     Estimated max dynamical RAM per process >      45.14 MB
+
+     Estimated total dynamical RAM >     291.22 MB
+
+     Check: negative core charge=   -0.000010
+     Generating pointlists ...
+     new r_m :   0.3572 (alat units)  1.9375 (a.u.) for type    1
+
+     Initial potential from superposition of free atoms
+
+     starting charge   15.99959, renormalised to   16.00000
+     Starting wfcs are   13 randomized atomic wfcs
+     Checking if some PAW data can be deallocated... 
+
+     total cpu time spent up to now is        1.4 secs
+
+     per-process dynamical memory:    31.7 Mb
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  3.4
+
+     negative rho (up, down):  2.280E-04 0.000E+00
+
+     total cpu time spent up to now is        1.7 secs
+
+     total energy              =    -325.92280800 Ry
+     estimated scf accuracy    <       3.64712848 Ry
+
+     total magnetization       =    -5.46 Bohr mag/cell
+     absolute magnetization    =     5.46 Bohr mag/cell
+
+     iteration #  2     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  1.5
+
+     negative rho (up, down):  5.319E-05 0.000E+00
+
+     total cpu time spent up to now is        1.9 secs
+
+     total energy              =    -326.71753190 Ry
+     estimated scf accuracy    <       0.87438390 Ry
+
+     total magnetization       =    -3.37 Bohr mag/cell
+     absolute magnetization    =     3.43 Bohr mag/cell
+
+     iteration #  3     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.46E-03,  avg # of iterations =  1.9
+
+     negative rho (up, down):  5.218E-05 0.000E+00
+
+     total cpu time spent up to now is        2.2 secs
+
+     total energy              =    -326.75027723 Ry
+     estimated scf accuracy    <       0.91087140 Ry
+
+     total magnetization       =    -2.55 Bohr mag/cell
+     absolute magnetization    =     2.66 Bohr mag/cell
+
+     iteration #  4     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.46E-03,  avg # of iterations =  2.0
+
+     negative rho (up, down):  4.022E-05 0.000E+00
+
+     total cpu time spent up to now is        2.5 secs
+
+     total energy              =    -326.91290531 Ry
+     estimated scf accuracy    <       0.00332220 Ry
+
+     total magnetization       =    -2.28 Bohr mag/cell
+     absolute magnetization    =     2.43 Bohr mag/cell
+
+     iteration #  5     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.08E-05,  avg # of iterations =  4.8
+
+     negative rho (up, down):  3.552E-05 0.000E+00
+
+     total cpu time spent up to now is        2.8 secs
+
+     total energy              =    -326.91469535 Ry
+     estimated scf accuracy    <       0.00031228 Ry
+
+     total magnetization       =    -2.25 Bohr mag/cell
+     absolute magnetization    =     2.39 Bohr mag/cell
+
+     iteration #  6     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.95E-06,  avg # of iterations =  3.4
+
+     negative rho (up, down):  3.326E-05 0.000E+00
+
+     total cpu time spent up to now is        3.1 secs
+
+     total energy              =    -326.91490583 Ry
+     estimated scf accuracy    <       0.00007165 Ry
+
+     total magnetization       =    -2.22 Bohr mag/cell
+     absolute magnetization    =     2.34 Bohr mag/cell
+
+     iteration #  7     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  4.48E-07,  avg # of iterations =  2.0
+
+     negative rho (up, down):  3.352E-05 0.000E+00
+
+     total cpu time spent up to now is        3.3 secs
+
+     total energy              =    -326.91493742 Ry
+     estimated scf accuracy    <       0.00000091 Ry
+
+     total magnetization       =    -2.21 Bohr mag/cell
+     absolute magnetization    =     2.33 Bohr mag/cell
+
+     iteration #  8     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.67E-09,  avg # of iterations =  4.7
+
+     negative rho (up, down):  3.344E-05 0.000E+00
+
+     total cpu time spent up to now is        3.6 secs
+
+     total energy              =    -326.91493884 Ry
+     estimated scf accuracy    <       0.00000030 Ry
+
+     total magnetization       =    -2.21 Bohr mag/cell
+     absolute magnetization    =     2.33 Bohr mag/cell
+
+     iteration #  9     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.89E-09,  avg # of iterations =  1.7
+
+     negative rho (up, down):  3.337E-05 0.000E+00
+
+     total cpu time spent up to now is        3.9 secs
+
+     total energy              =    -326.91493892 Ry
+     estimated scf accuracy    <       0.00000006 Ry
+
+     total magnetization       =    -2.21 Bohr mag/cell
+     absolute magnetization    =     2.33 Bohr mag/cell
+
+     iteration # 10     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.73E-10,  avg # of iterations =  2.3
+
+     negative rho (up, down):  3.337E-05 0.000E+00
+
+     Magnetic moment per site  (integrated on atomic sphere of radius R)
+     atom   1 (R=0.357)  charge= 14.4242  magn= -2.2584
+
+     total cpu time spent up to now is        4.2 secs
+
+     End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+          k = 0.0000 0.0000 0.0000 (  1157 PWs)   bands (ev):
+
+   -67.8627 -33.8642 -33.8642 -33.8642   9.0940  16.9732  16.9732  16.9732
+    18.8856  18.8856  41.5290  41.5290
+
+          k = 0.0000-0.1667 0.1667 (  1149 PWs)   bands (ev):
+
+   -67.8442 -33.9673 -33.8983 -33.8642  10.1821  16.6428  16.8531  17.5934
+    18.6197  18.9181  36.8223  39.8229
+
+          k = 0.0000-0.3333 0.3333 (  1152 PWs)   bands (ev):
+
+   -67.8071 -34.1701 -33.9660 -33.8642  12.7122  16.0255  16.6286  18.6463
+    19.0195  19.0390  29.7052  36.5489
+
+          k = 0.0000 0.5000-0.5000 (  1148 PWs)   bands (ev):
+
+   -67.7885 -34.2700 -33.9996 -33.8641  13.7567  15.7358  17.7876  18.7614
+    19.1304  19.8683  25.6001  35.2001
+
+          k =-0.1667-0.1667 0.3333 (  1142 PWs)   bands (ev):
+
+   -67.8164 -34.1049 -33.9408 -33.8877  12.0870  16.2796  16.3217  18.4287
+    18.7907  19.1305  33.2930  34.1407
+
+          k =-0.1667 0.6667-0.5000 (  1158 PWs)   bands (ev):
+
+   -67.7885 -34.2185 -34.0205 -33.8960  14.1526  15.8055  16.3927  18.6557
+    19.1884  20.8810  27.1180  31.6558
+
+          k =-0.3333 0.6667-0.3333 (  1160 PWs)   bands (ev):
+
+   -67.7792 -34.1438 -34.1438 -33.9152  15.2429  15.7372  15.7372  18.9562
+    18.9562  24.8634  24.8634  27.1081
+
+          k = 0.0000 0.0000 0.3333 (  1164 PWs)   bands (ev):
+
+   -67.8269 -33.9862 -33.9337 -33.9337  11.1946  17.0070  17.0070  17.5987
+    17.7111  19.2732  36.6407  38.0888
+
+          k = 0.0000-0.1667 0.5000 (  1150 PWs)   bands (ev):
+
+   -67.7922 -34.1518 -34.0040 -33.9419  13.4845  16.2737  16.6825  17.9126
+    18.9005  19.7639  30.3859  34.8373
+
+          k = 0.0000 0.6667-0.3333 (  1140 PWs)   bands (ev):
+
+   -67.7748 -34.2414 -34.0388 -33.9379  14.4552  16.1345  16.4529  18.1390
+    19.7946  21.5230  25.6633  33.3436
+
+          k =-0.1667 0.8333-0.3333 (  1158 PWs)   bands (ev):
+
+   -67.7681 -34.1911 -34.1008 -33.9684  14.9828  15.4645  16.6393  18.4037
+    19.2465  22.4364  27.9159  28.5309
+
+          k = 0.6667-0.6667 0.3333 (  1151 PWs)   bands (ev):
+
+   -67.7953 -34.1838 -33.9550 -33.9550  14.2505  15.6683  15.6683  19.0035
+    19.0035  20.9506  30.6265  30.6266
+
+          k = 0.5000-0.5000 0.3333 (  1154 PWs)   bands (ev):
+
+   -67.7848 -34.1652 -34.0469 -33.9622  15.0355  15.4831  16.0109  19.0562
+    19.1642  23.6202  25.8720  29.6696
+
+          k = 0.0000 0.0000 0.6667 (  1152 PWs)   bands (ev):
+
+   -67.7625 -34.1311 -34.0793 -34.0793  14.5206  15.4469  18.0550  18.0550
+    18.9010  21.3113  30.9189  30.9189
+
+          k = 0.0000 0.8333-0.1667 (  1160 PWs)   bands (ev):
+
+   -67.7476 -34.1841 -34.1166 -34.0835  14.7858  14.8240  18.2633  18.5380
+    19.6490  24.8490  26.1771  29.1352
+
+          k = 0.0000 0.0000-1.0000 (  1168 PWs)   bands (ev):
+
+   -67.7340 -34.1553 -34.1553 -34.1553  14.3882  14.3882  19.5770  19.5770
+    19.5770  27.0691  27.0691  27.0691
+
+ ------ SPIN DOWN ----------
+
+
+          k = 0.0000 0.0000 0.0000 (  1157 PWs)   bands (ev):
+
+   -70.5018 -36.4580 -36.4580 -36.4580   8.8714  15.0153  15.0153  15.0153
+    16.2062  16.2062  41.6718  41.6718
+
+          k = 0.0000-0.1667 0.1667 (  1149 PWs)   bands (ev):
+
+   -70.4848 -36.5505 -36.4890 -36.4578   9.9448  14.7419  14.9437  15.5795
+    16.0274  16.2331  36.3597  39.7093
+
+          k = 0.0000-0.3333 0.3333 (  1152 PWs)   bands (ev):
+
+   -70.4509 -36.7330 -36.5507 -36.4575  12.0884  14.2237  15.2771  16.1795
+    16.3220  16.8540  28.7834  36.4090
+
+          k = 0.0000 0.5000-0.5000 (  1148 PWs)   bands (ev):
+
+   -70.4339 -36.8230 -36.5814 -36.4574  12.4644  13.9774  16.2560  16.3853
+    17.5925  17.6165  24.1821  35.1048
+
+          k =-0.1667-0.1667 0.3333 (  1142 PWs)   bands (ev):
+
+   -70.4594 -36.6744 -36.5273 -36.4791  11.7350  14.4440  14.5389  15.9395
+    16.3900  16.7941  32.6129  33.5271
+
+          k =-0.1667 0.6667-0.5000 (  1158 PWs)   bands (ev):
+
+   -70.4339 -36.7768 -36.5995 -36.4864  12.9666  14.0833  15.0506  16.1921
+    16.6447  19.2007  26.0315  31.0119
+
+          k =-0.3333 0.6667-0.3333 (  1160 PWs)   bands (ev):
+
+   -70.4254 -36.7099 -36.7099 -36.5040  13.6793  14.2280  14.2280  16.4787
+    16.4787  23.7277  23.7277  26.1752
+
+          k = 0.0000 0.0000 0.3333 (  1164 PWs)   bands (ev):
+
+   -70.4690 -36.5667 -36.5212 -36.5212  10.9208  15.1037  15.1037  15.2967
+    15.5772  16.5739  36.2264  37.4735
+
+          k = 0.0000-0.1667 0.5000 (  1150 PWs)   bands (ev):
+
+   -70.4372 -36.7167 -36.5850 -36.5281  12.7462  14.3845  14.8335  15.7762
+    16.7510  17.5331  29.5131  34.1562
+
+          k = 0.0000 0.6667-0.3333 (  1140 PWs)   bands (ev):
+
+   -70.4213 -36.7978 -36.6167 -36.5244  12.9880  14.5199  14.6380  15.8921
+    17.5274  20.2933  24.3654  32.7179
+
+          k =-0.1667 0.8333-0.3333 (  1158 PWs)   bands (ev):
+
+   -70.4151 -36.7529 -36.6722 -36.5525  13.5554  13.6512  14.8318  16.2744
+    17.0207  21.0777  26.9294  27.7463
+
+          k = 0.6667-0.6667 0.3333 (  1151 PWs)   bands (ev):
+
+   -70.4402 -36.7456 -36.5397 -36.5397  13.5779  14.0102  14.0102  16.3270
+    16.3270  19.1596  29.8858  29.8858
+
+          k = 0.5000-0.5000 0.3333 (  1154 PWs)   bands (ev):
+
+   -70.4306 -36.7288 -36.6227 -36.5459  13.6392  13.8977  14.7362  16.3876
+    16.4109  22.4681  24.7347  28.9248
+
+          k = 0.0000 0.0000 0.6667 (  1152 PWs)   bands (ev):
+
+   -70.4099 -36.6983 -36.6532 -36.6532  13.1569  13.4793  16.0956  16.0956
+    16.7374  19.9173  30.2856  30.2856
+
+          k = 0.0000 0.8333-0.1667 (  1160 PWs)   bands (ev):
+
+   -70.3962 -36.7474 -36.6871 -36.6567  12.9870  13.0805  16.2528  16.5180
+    17.3983  24.0174  25.3351  28.6097
+
+          k = 0.0000 0.0000-1.0000 (  1168 PWs)   bands (ev):
+
+   -70.3836 -36.7221 -36.7221 -36.7221  12.5971  12.5971  17.3345  17.3345
+    17.3345  26.7348  26.7348  26.7348
+
+     the Fermi energy is    17.1114 ev
+
+!    total energy              =    -326.91493896 Ry
+
+     total all-electron energy =     -2543.240650 Ry
+     estimated scf accuracy    <          5.3E-11 Ry
+     smearing contrib. (-TS)   =       0.00260809 Ry
+     internal energy E=F+TS    =    -326.91754705 Ry
+
+     The total energy is F=E-TS. E is the sum of the following terms:
+     one-electron contribution =    -113.14805842 Ry
+     hartree contribution      =      66.56834725 Ry
+     xc contribution           =     -34.47692544 Ry
+     ewald contribution        =    -171.77906575 Ry
+     one-center paw contrib.   =     -74.08184469 Ry
+
+     total magnetization       =    -2.21 Bohr mag/cell
+     absolute magnetization    =     2.33 Bohr mag/cell
+
+     convergence has been achieved in  10 iterations
+
+     Writing all to output data dir out/Fe.save/
+
+     init_run     :      0.56s CPU      0.60s WALL (       1 calls)
+     electrons    :      2.73s CPU      2.83s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.03s CPU      0.03s WALL (       1 calls)
+     potinit      :      0.19s CPU      0.22s WALL (       1 calls)
+     hinit0       :      0.31s CPU      0.31s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.74s CPU      0.78s WALL (      10 calls)
+     sum_band     :      0.43s CPU      0.44s WALL (      10 calls)
+     v_of_rho     :      0.59s CPU      0.61s WALL (      11 calls)
+     newd         :      0.15s CPU      0.16s WALL (      11 calls)
+     PAW_pot      :      0.86s CPU      0.90s WALL (      11 calls)
+     mix_rho      :      0.04s CPU      0.04s WALL (      10 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.02s CPU      0.02s WALL (     168 calls)
+     cegterg      :      0.63s CPU      0.66s WALL (      80 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.04s CPU      0.04s WALL (     315 calls)
+     h_psi        :      0.56s CPU      0.59s WALL (     323 calls)
+     s_psi        :      0.01s CPU      0.01s WALL (     323 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (     235 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.02s CPU      0.02s WALL (     323 calls)
+     vloc_psi     :      0.53s CPU      0.56s WALL (     323 calls)
+     add_vuspsi   :      0.01s CPU      0.01s WALL (     323 calls)
+
+     General routines
+     calbec       :      0.02s CPU      0.02s WALL (     403 calls)
+     fft          :      0.25s CPU      0.26s WALL (     269 calls)
+     ffts         :      0.07s CPU      0.07s WALL (      42 calls)
+     fftw         :      0.57s CPU      0.61s WALL (    6044 calls)
+     interpolate  :      0.08s CPU      0.09s WALL (      22 calls)
+
+     Parallel routines
+
+     PWSCF        :      3.45s CPU      4.20s WALL
+
+
+   This run was terminated on:  12:24:59   6Apr2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=