Add Fe_soc_coarse for tests

datasets/Fe_soc_coarse/Fe.amn

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+version https://git-lfs.github.com/spec/v1
+oid sha256:1bcc300cbd2811d742ae448401b8f78910f6ae6580ffeffa2f021715aff45e0e
+size 188771

datasets/Fe_soc_coarse/Fe.eig

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+version https://git-lfs.github.com/spec/v1
+oid sha256:9f1a8ca09d0557a4f84f5a996ea9f576b3a2d892222ac0ed247e720798288723
+size 6864

datasets/Fe_soc_coarse/Fe.mmn

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+version https://git-lfs.github.com/spec/v1
+oid sha256:d6be67c5d18d2b6263edb43d74b61da5a37a2173fcfb90fc0e00b3415d7ffdab
+size 1724163

datasets/Fe_soc_coarse/Fe.spn

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+version https://git-lfs.github.com/spec/v1
+oid sha256:f0b307ab80919a15d7b9c0f9a607b85fcb76b65fcf029f111fe070ae00b883dc
+size 97300

datasets/Fe_soc_coarse/Fe.uHu

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+version https://git-lfs.github.com/spec/v1
+oid sha256:a693bca98bdab35f1fd2d62ff889c830cbb9cfa4206bd888135fe5b3097278a5
+size 8930392

datasets/Fe_soc_coarse/Fe.win

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+spinors = T
+
+num_bands         =   22
+num_wann          =   16
+exclude_bands     =  1-8
+
+dis_froz_max      =  22
+dis_num_iter      =  100
+dis_conv_tol      =  1d-10
+
+conv_tol          =  1d-10
+conv_window       =  3
+num_iter          =  100
+num_cg_steps      =  200
+
+begin projections
+Fe: p;d
+end projections
+
+fermi_energy = 17.6129
+
+# restart = plot
+bands_plot = true
+write_tb = true
+# use_ws_distance = false
+
+kpath = true
+#kpath_task = bands+curv
+kpath_task = bands+morb
+kpath_bands_colour = spin
+spin_axis_polar = 0
+spin_axis_azimuth = 0
+kpath_num_points = 5
+
+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
+
+#kslice = true
+#kslice_task = curv+fermi_lines
+#kslice_2dkmesh = 200
+#kslice_corner = 0.0  0.0  0.0
+#kslice_b1 =     0.5 -0.5 -0.5
+#kslice_b2 =     0.5  0.5  0.5
+
+berry = true
+#berry_task = ahc
+berry_task = morb
+berry_kmesh = 25 25 25
+
+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_soc_coarse/inputs/Fe.win

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+../Fe.win

datasets/Fe_soc_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/nc-fr-04_pbe_standard/'
+  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
+  lspinorb = .true.
+  noncolin = .true.
+  starting_magnetization(1) = -1
+  nbnd = 50
+  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.upf
+ATOMIC_POSITIONS
+Fe 0.0 0.0 0.0
+K_POINTS crystal
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datasets/Fe_soc_coarse/inputs/nscf.in

@@ -0,0 +1,42 @@
+&control
+  calculation = 'nscf'
+  restart_mode = 'from_scratch'
+  pseudo_dir = '../../../pseudo/nc-fr-04_pbe_standard/'
+  outdir = 'out/'
+  prefix = 'Fe'
+/
+&system
+  ibrav = 3
+  celldm(1) = 5.4235
+  nat = 1
+  ntyp = 1
+  ecutwfc = 90
+  ecutrho = 1080
+  lspinorb = .true.
+  noncolin = .true.
+  starting_magnetization(1) = -1
+  nbnd = 30
+  occupations = 'smearing'
+  smearing = 'cold'
+  degauss = 0.02
+  nosym = .true.
+/
+&electrons
+  ! startingwfc = 'random'
+  ! diagonalization = 'cg'
+  conv_thr = 1.0e-10
+/
+ATOMIC_SPECIES
+Fe 55.85 Fe.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_soc_coarse/inputs/p2w.in

@@ -0,0 +1,11 @@
+&inputpp
+   outdir = 'out/'
+   prefix = 'Fe'
+   seedname = 'Fe'
+   write_mmn = .true.
+   write_amn = .true.
+   write_spn = .true.
+   write_unk = .false.
+   write_uHu = .true.
+!  uHu_formatted = .true.
+/

datasets/Fe_soc_coarse/inputs/run.sh

@@ -0,0 +1,33 @@
+#!/bin/bash
+
+set -e
+
+NP=8
+NK=4
+
+PWX=pw.x
+P2WX=pw2wannier90.x
+W90X=wannier90.x
+PW90X=postw90.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.win'
+mpirun -n $NP $W90X -pp $F
+
+F='p2w'
+mpirun -n $NP $P2WX -in $F.in > $F.out
+
+F='Fe.win'
+mpirun -n $NP $W90X $F
+
+F='Fe.win'
+mpirun -n $NP $PW90X $F

datasets/Fe_soc_coarse/inputs/scf.in

@@ -0,0 +1,30 @@
+&control
+  calculation = 'scf'
+  restart_mode = 'from_scratch'
+  pseudo_dir = '../../../pseudo/nc-fr-04_pbe_standard/'
+  outdir = 'out/'
+  prefix = 'Fe'
+/
+&system
+  ibrav = 3
+  celldm(1) = 5.4235
+  nat = 1
+  ntyp = 1
+  ecutwfc = 90
+  ecutrho = 1080
+  lspinorb = .true.
+  noncolin = .true.
+  starting_magnetization(1) = -1
+  occupations = 'smearing'
+  smearing = 'cold'
+  degauss = 0.02
+/
+&electrons
+  conv_thr = 1.0e-8
+/
+ATOMIC_SPECIES
+Fe 55.85 Fe.upf
+ATOMIC_POSITIONS
+Fe 0.0 0.0 0.0
+K_POINTS (automatic)
+8 8 8 0 0 0

datasets/Fe_soc_coarse/outputs/Fe.chk

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0dc2009347372c57a4c1ebb5d53cf0ac7c7dba59b299db6be9b96ab7737dab8c
+size 472921

datasets/Fe_soc_coarse/outputs/Fe.nnkp

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e2935c7472c45ad9b7a777dacebdbf01a91896dde0a40a166418f8c0cf733b69
+size 6586

datasets/Fe_soc_coarse/outputs/Fe.wout

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f6a8fcb9867b0841294f21c98a8a63c34ba557333fb92c68e779ddb6aa582dbe
+size 201213

datasets/Fe_soc_coarse/outputs/Fe_band.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:70d31bf47515d26f3124bf6ca5073c53eb3ef3dcc9e893696c019ef214630f3b
+size 247152

datasets/Fe_soc_coarse/outputs/Fe_band.gnu

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ad0b78ba56d57199804f475368b52eb09bdd5638ecb35bc5c4574d4ddf2f6b5d
+size 538

datasets/Fe_soc_coarse/outputs/Fe_band.kpt

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

datasets/Fe_soc_coarse/outputs/Fe_band.labelinfo.dat

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

datasets/Fe_soc_coarse/outputs/Fe_tb.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:418159bcac4dbdc2cee41e6835f71bffe2e3860699ae21e4a10c4308beecd588
+size 592244

datasets/Fe_soc_coarse/outputs/Fe_wsvec.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9889c68fd1c186f32f5d575ce9ceb87b73083d7cbd380181cdc0fa56fa79a0fb
+size 187969

datasets/Fe_soc_coarse/outputs/nscf.out

@@ -0,0 +1,254 @@
+
+     Program PWSCF v.7.5 starts on 17Apr2026 at 19:35:48 
+        Git branch: develop
+        Last git commit: f5001f725157df52f9a71f458ba4b8a7ce59c838
+        Last git commit date: Mon Feb 2 13:58:59 2026 +0000
+        Last git commit subject: Merge branch 'addusddens_opt_rebased' into 'develo
+
+     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
+     42381 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/
+
+
+     Fixed quantization axis for GGA:    -0.000000   -0.000000   -1.000000
+
+     K-points division:     npool     =       4
+     R & G space division:  proc/nbgrp/npool/nimage =       2
+     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=           30
+     kinetic-energy cutoff     =      90.0000  Ry
+     charge density cutoff     =    1080.0000  Ry
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+     Noncollinear calculation with spin-orbit
+
+
+     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/nc-fr-04_pbe_standard/Fe.upf
+     MD5 check sum: b9cfc4dc94fead0ebd2746b016929f5e
+     Pseudo is Norm-conserving + core correction, Zval = 16.0
+     Generated using ONCVPSP code by D. R. Hamann
+     Using radial grid of 1426 points, 10 beta functions with: 
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   1
+                l(6) =   1
+                l(7) =   2
+                l(8) =   2
+                l(9) =   2
+               l(10) =   2
+
+     atomic species   valence    mass     pseudopotential
+     Fe               16.00    55.85000     Fe( 1.00)
+
+     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 >      26.43 MB
+
+     Estimated total dynamical RAM >     211.44 MB
+     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
+
+     Starting wfcs are   20 randomized atomic wfcs +   10 random wfcs
+
+     Band Structure Calculation
+     Davidson diagonalization with overlap
+
+     ethr =  6.25E-13,  avg # of iterations = 17.9
+
+     total cpu time spent up to now is        1.7 secs
+
+     End of band structure calculation
+
+          k = 0.0000 0.0000 0.0000 (  1157 PWs)   bands (ev):
+
+   -70.3317 -67.6456 -36.9245 -36.4687 -35.7401 -33.7362 -33.2777 -32.9126
+     9.4571   9.4867  15.2789  15.3065  15.3379  16.4816  16.4888  17.5989
+    17.6210  17.6521  19.5750  19.5762  41.4532  41.4532  41.4533  41.7905
+    41.7905  41.7906  47.0195  47.0197  47.1097  47.1100
+
+          k = 0.0000-0.5000 0.5000 (  1148 PWs)   bands (ev):
+
+   -70.2647 -67.5730 -37.1007 -36.6348 -35.8764 -33.9413 -33.4847 -33.0394
+    12.8647  14.2945  14.3000  16.3516  16.5442  16.6597  17.8497  18.1561
+    18.1962  19.4431  19.8266  20.5387  24.6350  26.1512  35.3657  35.4702
+    37.1231  37.6263  40.4620  41.0120  44.0878  44.7081
+
+          k =-0.5000 0.5000 0.0000 (  1148 PWs)   bands (ev):
+
+   -70.2647 -67.5730 -37.1199 -36.5935 -35.9005 -33.9725 -33.4156 -33.0754
+    12.8648  14.2934  14.3011  16.3424  16.5445  16.6705  17.8475  18.1561
+    18.1963  19.4399  19.8308  20.5377  24.6351  26.1512  35.3654  35.4707
+    37.1227  37.6264  40.4619  41.0121  44.0878  44.7080
+
+          k =-0.5000 0.0000 0.5000 (  1148 PWs)   bands (ev):
+
+   -70.2647 -67.5730 -37.1007 -36.6348 -35.8764 -33.9413 -33.4847 -33.0394
+    12.8647  14.2945  14.3000  16.3516  16.5442  16.6597  17.8497  18.1561
+    18.1962  19.4431  19.8266  20.5387  24.6350  26.1512  35.3657  35.4702
+    37.1231  37.6263  40.4620  41.0120  44.0878  44.7081
+
+          k = 0.5000 0.0000 0.5000 (  1148 PWs)   bands (ev):
+
+   -70.2647 -67.5730 -37.1007 -36.6348 -35.8764 -33.9413 -33.4847 -33.0394
+    12.8647  14.2945  14.3000  16.3516  16.5442  16.6597  17.8497  18.1561
+    18.1962  19.4431  19.8266  20.5387  24.6350  26.1512  35.3657  35.4702
+    37.1231  37.6263  40.4620  41.0120  44.0878  44.7081
+
+          k = 0.5000-0.5000 1.0000 (  1148 PWs)   bands (ev):
+
+   -70.2647 -67.5730 -37.1199 -36.5935 -35.9005 -33.9725 -33.4156 -33.0754
+    12.8648  14.2934  14.3011  16.3424  16.5445  16.6705  17.8475  18.1561
+    18.1963  19.4399  19.8308  20.5377  24.6351  26.1512  35.3654  35.4707
+    37.1227  37.6264  40.4619  41.0121  44.0878  44.7080
+
+          k = 0.0000 0.5000 0.5000 (  1148 PWs)   bands (ev):
+
+   -70.2647 -67.5730 -37.1007 -36.6348 -35.8764 -33.9413 -33.4847 -33.0394
+    12.8647  14.2945  14.3000  16.3516  16.5442  16.6597  17.8497  18.1561
+    18.1962  19.4431  19.8266  20.5387  24.6350  26.1512  35.3657  35.4702
+    37.1231  37.6263  40.4620  41.0120  44.0878  44.7081
+
+          k = 0.0000 0.0000 1.0000 (  1168 PWs)   bands (ev):
+
+   -70.2150 -67.5196 -37.1744 -36.7248 -36.0089 -34.0203 -33.5691 -33.2096
+    12.9632  12.9635  14.9760  14.9768  17.5596  17.5945  17.6291  20.2089
+    20.2447  20.2796  27.1313  27.1818  27.3498  27.4413  27.4905  27.5286
+    32.8831  32.8835  33.9850  33.9853  37.5710  38.5137
+
+     the Fermi energy is    18.1615 ev
+     (compare with:    17.6129 eV, computed in scf)
+
+     Writing all to output data dir out/Fe.save/ :
+     XML data file, pseudopotentials, collected wavefunctions
+
+     init_run     :      0.30s CPU      0.31s WALL (       1 calls)
+     electrons    :      0.94s CPU      0.97s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
+     potinit      :      0.13s CPU      0.14s WALL (       1 calls)
+     hinit0       :      0.16s CPU      0.16s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.94s CPU      0.97s WALL (       1 calls)
+     v_of_rho     :      0.05s CPU      0.06s WALL (       1 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.00s CPU      0.00s WALL (       2 calls)
+     cegterg      :      0.89s CPU      0.92s WALL (       3 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.05s CPU      0.05s WALL (      53 calls)
+     h_psi        :      0.53s CPU      0.55s WALL (      56 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (      51 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.05s CPU      0.05s WALL (      56 calls)
+     vloc_psi     :      0.43s CPU      0.45s WALL (      56 calls)
+                                        0.00s GPU  (      56 calls)
+     add_vuspsi   :      0.05s CPU      0.05s WALL (      56 calls)
+
+     General routines
+     calbec       :      0.05s CPU      0.05s WALL (      56 calls)
+     fft          :      0.09s CPU      0.10s WALL (      27 calls)
+     ffts         :      0.07s CPU      0.07s WALL (       4 calls)
+     fftw         :      0.36s CPU      0.38s WALL (    3780 calls)
+     interpolate  :      0.07s CPU      0.07s WALL (       4 calls)
+     davcio       :      0.00s CPU      0.00s WALL (       4 calls)
+
+     Parallel routines
+
+     PWSCF        :      1.66s CPU      1.72s WALL
+
+
+   This run was terminated on:  19:35:49  17Apr2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

datasets/Fe_soc_coarse/outputs/p2w.out

@@ -0,0 +1,162 @@
+
+     Program PW2WANNIER v.7.5 starts on 17Apr2026 at 19:40:17 
+        Git branch: develop
+        Last git commit: f5001f725157df52f9a71f458ba4b8a7ce59c838
+        Last git commit date: Mon Feb 2 13:58:59 2026 +0000
+        Last git commit subject: Merge branch 'addusddens_opt_rebased' into 'develo
+
+     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
+     42625 MiB available memory on the printing compute node when the environment starts
+
+
+     Reading nscf_save data
+
+     Reading xml data from directory:
+
+     out/Fe.save/
+
+     IMPORTANT: XC functional enforced from input :
+     Exchange-correlation= PBE
+                           (   1   4   3   4   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
+
+     Reading collected, re-writing distributed wavefunctions
+
+      Spin CASE ( non-collinear )
+
+  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 ( 16)
+  - All guiding functions are given 
+
+  Projections:
+    0.000000    0.000000    0.000000  1  1  1    1.000000
+    0.000000    0.000000    0.000000  1  1  1    1.000000
+    0.000000    0.000000    0.000000  1  2  1    1.000000
+    0.000000    0.000000    0.000000  1  2  1    1.000000
+    0.000000    0.000000    0.000000  1  3  1    1.000000
+    0.000000    0.000000    0.000000  1  3  1    1.000000
+    0.000000    0.000000    0.000000  2  1  1    1.000000
+    0.000000    0.000000    0.000000  2  1  1    1.000000
+    0.000000    0.000000    0.000000  2  2  1    1.000000
+    0.000000    0.000000    0.000000  2  2  1    1.000000
+    0.000000    0.000000    0.000000  2  3  1    1.000000
+    0.000000    0.000000    0.000000  2  3  1    1.000000
+    0.000000    0.000000    0.000000  2  4  1    1.000000
+    0.000000    0.000000    0.000000  2  4  1    1.000000
+    0.000000    0.000000    0.000000  2  5  1    1.000000
+    0.000000    0.000000    0.000000  2  5  1    1.000000
+
+  Reading data about k-point neighbours 
+
+  All neighbours are found 
+
+  Opening pp-files 
+
+
+  --------------------------
+  *** Compute  A projections
+  --------------------------
+
+  Number of local k points =        8
+       1       2       3       4       5       6       7       8
+  AMN calculated
+
+  ---------------
+  *** Compute  M 
+  ---------------
+
+  Number of local k points =        8
+       1       2       3       4       5       6       7       8
+  MMN calculated
+
+  ------------------
+  *** Compute  Spin 
+  ------------------
+
+  Number of local k points =        8
+       1       2       3       4       5       6       7       8
+  SPIN calculated
+
+  ----------------
+  *** Compute Orb 
+  ----------------
+
+  *** Compute  uHu 
+  Number of local k points =        8
+       1       2       3       4       5       6       7       8
+  uHu calculated
+
+  -----------------------------------
+  *** SHC terms are not computed 
+  -----------------------------------
+
+  ----------------
+  *** Write bands 
+  ----------------
+
+
+  -----------------------------
+  *** Plot info is not printed 
+  -----------------------------
+
+  -----------------------------
+  *** Parity info is not printed 
+  -----------------------------
+
+  ------------
+  *** Stop pp 
+  ------------
+
+
+     init_pw2wan  :      0.23s CPU      0.24s WALL (       1 calls)
+     compute_amn  :      0.29s CPU      0.29s WALL (       1 calls)
+     compute_mmn  :      0.47s CPU      0.48s WALL (       1 calls)
+     compute_spin :      0.00s CPU      0.00s WALL (       1 calls)
+     compute_orb  :      1.05s CPU      1.07s WALL (       1 calls)
+
+     Internal routines:
+     compute_u_kb :      0.76s CPU      0.77s WALL (     192 calls)
+     h_psi        :      0.59s CPU      0.59s WALL (      96 calls)
+
+     PW2WANNIER   :      2.04s CPU      2.08s WALL
+
+
+   This run was terminated on:  19:40:19  17Apr2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=
+

datasets/Fe_soc_coarse/outputs/postw90/Fe-bands+curv_x.py

@@ -0,0 +1,49 @@
+import pylab as pl
+import numpy as np
+from matplotlib.gridspec import GridSpec
+tick_labels=[]
+tick_locs=[]
+tick_labels.append('$\Gamma$')
+tick_locs.append(0)
+tick_labels.append(' H'.strip())
+tick_locs.append(    2.189269)
+tick_labels.append(' N'.strip())
+tick_locs.append(    3.737316)
+tick_labels.append('$\Gamma$')
+tick_locs.append(    5.285362)
+tick_labels.append(' P'.strip())
+tick_locs.append(    7.181325)
+tick_labels.append('H'.strip())
+tick_locs.append(    9.077287)
+tick_labels.append(' N'.strip())
+tick_locs.append(   10.171922)
+fig = pl.figure()
+gs = GridSpec(2, 1,hspace=0.00)
+axes1 = pl.subplot(gs[0, 0:])
+data = np.loadtxt('Fe-bands.dat')
+x=data[:,0]
+y=data[:,1]-   17.612900
+z=data[:,2]
+pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
+pl.xlim([0,max(x)])
+pl.ylim([-0.65,0.65]) # Adjust this range as needed
+pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('Energy$-$E$_F$ [eV]')
+pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
+axes2 = pl.subplot(gs[1, 0:])
+data = np.loadtxt('Fe-curv.dat')
+x=data[:,0]
+y=data[:,1]
+pl.plot(x,y,color='k')
+pl.xlim([0,max(x)])
+pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('$-\Omega_x(\mathbf{k})$  [ $\AA^2$ ]')
+outfile = 'Fe-bands+curv_x.pdf'
+pl.savefig(outfile,bbox_inches='tight')
+pl.show()

datasets/Fe_soc_coarse/outputs/postw90/Fe-bands+curv_y.py

@@ -0,0 +1,49 @@
+import pylab as pl
+import numpy as np
+from matplotlib.gridspec import GridSpec
+tick_labels=[]
+tick_locs=[]
+tick_labels.append('$\Gamma$')
+tick_locs.append(0)
+tick_labels.append(' H'.strip())
+tick_locs.append(    2.189269)
+tick_labels.append(' N'.strip())
+tick_locs.append(    3.737316)
+tick_labels.append('$\Gamma$')
+tick_locs.append(    5.285362)
+tick_labels.append(' P'.strip())
+tick_locs.append(    7.181325)
+tick_labels.append('H'.strip())
+tick_locs.append(    9.077287)
+tick_labels.append(' N'.strip())
+tick_locs.append(   10.171922)
+fig = pl.figure()
+gs = GridSpec(2, 1,hspace=0.00)
+axes1 = pl.subplot(gs[0, 0:])
+data = np.loadtxt('Fe-bands.dat')
+x=data[:,0]
+y=data[:,1]-   17.612900
+z=data[:,2]
+pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
+pl.xlim([0,max(x)])
+pl.ylim([-0.65,0.65]) # Adjust this range as needed
+pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('Energy$-$E$_F$ [eV]')
+pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
+axes2 = pl.subplot(gs[1, 0:])
+data = np.loadtxt('Fe-curv.dat')
+x=data[:,0]
+y=data[:,2]
+pl.plot(x,y,color='k')
+pl.xlim([0,max(x)])
+pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('$-\Omega_y(\mathbf{k})$  [ $\AA^2$ ]')
+outfile = 'Fe-bands+curv_y.pdf'
+pl.savefig(outfile,bbox_inches='tight')
+pl.show()

datasets/Fe_soc_coarse/outputs/postw90/Fe-bands+curv_z.py

@@ -0,0 +1,49 @@
+import pylab as pl
+import numpy as np
+from matplotlib.gridspec import GridSpec
+tick_labels=[]
+tick_locs=[]
+tick_labels.append('$\Gamma$')
+tick_locs.append(0)
+tick_labels.append(' H'.strip())
+tick_locs.append(    2.189269)
+tick_labels.append(' N'.strip())
+tick_locs.append(    3.737316)
+tick_labels.append('$\Gamma$')
+tick_locs.append(    5.285362)
+tick_labels.append(' P'.strip())
+tick_locs.append(    7.181325)
+tick_labels.append('H'.strip())
+tick_locs.append(    9.077287)
+tick_labels.append(' N'.strip())
+tick_locs.append(   10.171922)
+fig = pl.figure()
+gs = GridSpec(2, 1,hspace=0.00)
+axes1 = pl.subplot(gs[0, 0:])
+data = np.loadtxt('Fe-bands.dat')
+x=data[:,0]
+y=data[:,1]-   17.612900
+z=data[:,2]
+pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
+pl.xlim([0,max(x)])
+pl.ylim([-0.65,0.65]) # Adjust this range as needed
+pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('Energy$-$E$_F$ [eV]')
+pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
+axes2 = pl.subplot(gs[1, 0:])
+data = np.loadtxt('Fe-curv.dat')
+x=data[:,0]
+y=data[:,3]
+pl.plot(x,y,color='k')
+pl.xlim([0,max(x)])
+pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('$-\Omega_z(\mathbf{k})$  [ $\AA^2$ ]')
+outfile = 'Fe-bands+curv_z.pdf'
+pl.savefig(outfile,bbox_inches='tight')
+pl.show()

datasets/Fe_soc_coarse/outputs/postw90/Fe-bands+morb_x.py

@@ -0,0 +1,49 @@
+import pylab as pl
+import numpy as np
+from matplotlib.gridspec import GridSpec
+tick_labels=[]
+tick_locs=[]
+tick_labels.append('$\Gamma$')
+tick_locs.append(0)
+tick_labels.append(' H'.strip())
+tick_locs.append(    2.189269)
+tick_labels.append(' N'.strip())
+tick_locs.append(    3.737316)
+tick_labels.append('$\Gamma$')
+tick_locs.append(    5.285362)
+tick_labels.append(' P'.strip())
+tick_locs.append(    7.181325)
+tick_labels.append('H'.strip())
+tick_locs.append(    9.077287)
+tick_labels.append(' N'.strip())
+tick_locs.append(   10.171922)
+fig = pl.figure()
+gs = GridSpec(2, 1,hspace=0.00)
+axes1 = pl.subplot(gs[0, 0:])
+data = np.loadtxt('Fe-bands.dat')
+x=data[:,0]
+y=data[:,1]-   17.612900
+z=data[:,2]
+pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
+pl.xlim([0,max(x)])
+pl.ylim([-0.65,0.65]) # Adjust this range as needed
+pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('Energy$-$E$_F$ [eV]')
+pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
+axes2 = pl.subplot(gs[1, 0:])
+data = np.loadtxt('Fe-morb.dat')
+x=data[:,0]
+y=data[:,1]
+pl.plot(x,y,color='k')
+pl.xlim([0,max(x)])
+pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel(r'$M^{\rm{orb}}_z(\mathbf{k})$  [ Ry$\cdot\AA^2$ ]')
+outfile = 'Fe-morb_x.pdf'
+pl.savefig(outfile,bbox_inches='tight')
+pl.show()

datasets/Fe_soc_coarse/outputs/postw90/Fe-bands+morb_y.py

@@ -0,0 +1,49 @@
+import pylab as pl
+import numpy as np
+from matplotlib.gridspec import GridSpec
+tick_labels=[]
+tick_locs=[]
+tick_labels.append('$\Gamma$')
+tick_locs.append(0)
+tick_labels.append(' H'.strip())
+tick_locs.append(    2.189269)
+tick_labels.append(' N'.strip())
+tick_locs.append(    3.737316)
+tick_labels.append('$\Gamma$')
+tick_locs.append(    5.285362)
+tick_labels.append(' P'.strip())
+tick_locs.append(    7.181325)
+tick_labels.append('H'.strip())
+tick_locs.append(    9.077287)
+tick_labels.append(' N'.strip())
+tick_locs.append(   10.171922)
+fig = pl.figure()
+gs = GridSpec(2, 1,hspace=0.00)
+axes1 = pl.subplot(gs[0, 0:])
+data = np.loadtxt('Fe-bands.dat')
+x=data[:,0]
+y=data[:,1]-   17.612900
+z=data[:,2]
+pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
+pl.xlim([0,max(x)])
+pl.ylim([-0.65,0.65]) # Adjust this range as needed
+pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('Energy$-$E$_F$ [eV]')
+pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
+axes2 = pl.subplot(gs[1, 0:])
+data = np.loadtxt('Fe-morb.dat')
+x=data[:,0]
+y=data[:,2]
+pl.plot(x,y,color='k')
+pl.xlim([0,max(x)])
+pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel(r'$M^{\rm{orb}}_z(\mathbf{k})$  [ Ry$\cdot\AA^2$ ]')
+outfile = 'Fe-morb_y.pdf'
+pl.savefig(outfile,bbox_inches='tight')
+pl.show()

datasets/Fe_soc_coarse/outputs/postw90/Fe-bands+morb_z.py

@@ -0,0 +1,49 @@
+import pylab as pl
+import numpy as np
+from matplotlib.gridspec import GridSpec
+tick_labels=[]
+tick_locs=[]
+tick_labels.append('$\Gamma$')
+tick_locs.append(0)
+tick_labels.append(' H'.strip())
+tick_locs.append(    2.189269)
+tick_labels.append(' N'.strip())
+tick_locs.append(    3.737316)
+tick_labels.append('$\Gamma$')
+tick_locs.append(    5.285362)
+tick_labels.append(' P'.strip())
+tick_locs.append(    7.181325)
+tick_labels.append('H'.strip())
+tick_locs.append(    9.077287)
+tick_labels.append(' N'.strip())
+tick_locs.append(   10.171922)
+fig = pl.figure()
+gs = GridSpec(2, 1,hspace=0.00)
+axes1 = pl.subplot(gs[0, 0:])
+data = np.loadtxt('Fe-bands.dat')
+x=data[:,0]
+y=data[:,1]-   17.612900
+z=data[:,2]
+pl.scatter(x,y,c=z,marker='+',s=1,cmap=pl.cm.jet)
+pl.xlim([0,max(x)])
+pl.ylim([-0.65,0.65]) # Adjust this range as needed
+pl.plot([tick_locs[0],tick_locs[-1]],[0,0],color='black',linestyle='--',linewidth=0.5)
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel('Energy$-$E$_F$ [eV]')
+pl.tick_params(axis='x',which='both',bottom='off',top='off',labelbottom='off')
+axes2 = pl.subplot(gs[1, 0:])
+data = np.loadtxt('Fe-morb.dat')
+x=data[:,0]
+y=data[:,3]
+pl.plot(x,y,color='k')
+pl.xlim([0,max(x)])
+pl.ylim([min(y)-0.025*(max(y)-min(y)),max(y)+0.025*(max(y)-min(y))])
+pl.xticks(tick_locs,tick_labels)
+for n in range(1,len(tick_locs)):
+   pl.plot([tick_locs[n],tick_locs[n]],[pl.ylim()[0],pl.ylim()[1]],color='gray',linestyle='-',linewidth=0.5)
+pl.ylabel(r'$M^{\rm{orb}}_z(\mathbf{k})$  [ Ry$\cdot\AA^2$ ]')
+outfile = 'Fe-morb_z.pdf'
+pl.savefig(outfile,bbox_inches='tight')
+pl.show()

datasets/Fe_soc_coarse/outputs/postw90/Fe-bands.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:f0cdcfdbe1d99a332cac0f1bcb3573aad3a82c2ff52b25455408325884718e8b
+size 19648

datasets/Fe_soc_coarse/outputs/postw90/Fe-curv.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:5ffe539856704894a145326e8d8a49bce9e72a7be2f970a41a0551acf903e3a1
+size 1628

datasets/Fe_soc_coarse/outputs/postw90/Fe-morb.dat

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:78bec8c93b88089aeb10f715cc6bd7b883e6fc3aa594e68dbca74c9ac18385ee
+size 1628

datasets/Fe_soc_coarse/outputs/postw90/Fe-path.kpt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:162b17a05700f48650f74f672f2571bff6e6527cd2bab8ed95959903649a814a
+size 1113

datasets/Fe_soc_coarse/outputs/postw90/Fe.wpout

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c7b51747da450eb3d19b95904c4b0a71986c1cae59d8c0631255b0c7bac2da34
+size 37659

datasets/Fe_soc_coarse/outputs/qe_bands.xml

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ede9f262d3b10affa0ac2beddd8939299647f99f945d4ab38c5fdf6e55ff3936
+size 1448003

datasets/Fe_soc_coarse/outputs/scf.out

@@ -0,0 +1,755 @@
+
+     Program PWSCF v.7.5 starts on 17Apr2026 at 19:33:18 
+        Git branch: develop
+        Last git commit: f5001f725157df52f9a71f458ba4b8a7ce59c838
+        Last git commit date: Mon Feb 2 13:58:59 2026 +0000
+        Last git commit subject: Merge branch 'addusddens_opt_rebased' into 'develo
+
+     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
+     44339 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
+
+     Fixed quantization axis for GGA:    -0.000000   -0.000000   -1.000000
+
+     K-points division:     npool     =       4
+     R & G space division:  proc/nbgrp/npool/nimage =       2
+     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=           24
+     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= PBE
+                           (   1   4   3   4   0   0   0)
+     Noncollinear calculation with spin-orbit
+
+
+     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/nc-fr-04_pbe_standard/Fe.upf
+     MD5 check sum: b9cfc4dc94fead0ebd2746b016929f5e
+     Pseudo is Norm-conserving + core correction, Zval = 16.0
+     Generated using ONCVPSP code by D. R. Hamann
+     Using radial grid of 1426 points, 10 beta functions with: 
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   1
+                l(6) =   1
+                l(7) =   2
+                l(8) =   2
+                l(9) =   2
+               l(10) =   2
+
+     atomic species   valence    mass     pseudopotential
+     Fe               16.00    55.85000     Fe( 1.00)
+
+     16 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=    59  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0019531
+        k(    2) = (   0.0000000  -0.1250000   0.1250000), wk =   0.0156250
+        k(    3) = (   0.0000000  -0.2500000   0.2500000), wk =   0.0156250
+        k(    4) = (   0.0000000  -0.3750000   0.3750000), wk =   0.0156250
+        k(    5) = (   0.0000000   0.5000000  -0.5000000), wk =   0.0078125
+        k(    6) = (  -0.1250000  -0.1250000   0.2500000), wk =   0.0156250
+        k(    7) = (  -0.1250000  -0.2500000   0.3750000), wk =   0.0312500
+        k(    8) = (  -0.1250000   0.6250000  -0.5000000), wk =   0.0312500
+        k(    9) = (  -0.2500000   0.7500000  -0.5000000), wk =   0.0156250
+        k(   10) = (  -0.2500000   0.6250000  -0.3750000), wk =   0.0312500
+        k(   11) = (   0.0000000   0.0000000   0.2500000), wk =   0.0039062
+        k(   12) = (   0.0000000  -0.1250000   0.3750000), wk =   0.0156250
+        k(   13) = (   0.0000000  -0.2500000   0.5000000), wk =   0.0156250
+        k(   14) = (   0.0000000   0.6250000  -0.3750000), wk =   0.0156250
+        k(   15) = (  -0.1250000  -0.1250000   0.5000000), wk =   0.0156250
+        k(   16) = (  -0.1250000   0.7500000  -0.3750000), wk =   0.0312500
+        k(   17) = (  -0.2500000   0.2500000   0.2500000), wk =   0.0156250
+        k(   18) = (  -0.2500000   0.7500000  -0.2500000), wk =   0.0156250
+        k(   19) = (   0.6250000  -0.6250000   0.2500000), wk =   0.0156250
+        k(   20) = (   0.5000000  -0.5000000   0.2500000), wk =   0.0078125
+        k(   21) = (   0.5000000  -0.6250000   0.3750000), wk =   0.0312500
+        k(   22) = (   0.0000000   0.0000000   0.5000000), wk =   0.0039062
+        k(   23) = (   0.0000000  -0.1250000   0.6250000), wk =   0.0156250
+        k(   24) = (   0.0000000   0.7500000  -0.2500000), wk =   0.0156250
+        k(   25) = (  -0.1250000   0.8750000  -0.2500000), wk =   0.0156250
+        k(   26) = (   0.5000000  -0.5000000   0.5000000), wk =   0.0039062
+        k(   27) = (   0.0000000   0.0000000   0.7500000), wk =   0.0039062
+        k(   28) = (   0.0000000   0.8750000  -0.1250000), wk =   0.0156250
+        k(   29) = (   0.0000000   0.0000000  -1.0000000), wk =   0.0019531
+        k(   30) = (  -0.1250000   0.1250000   0.0000000), wk =   0.0078125
+        k(   31) = (  -0.2500000   0.2500000   0.0000000), wk =   0.0078125
+        k(   32) = (  -0.3750000   0.3750000   0.0000000), wk =   0.0078125
+        k(   33) = (   0.5000000  -0.5000000   0.0000000), wk =   0.0039062
+        k(   34) = (  -0.1250000   0.2500000  -0.1250000), wk =   0.0312500
+        k(   35) = (  -0.2500000   0.3750000  -0.1250000), wk =   0.0312500
+        k(   36) = (   0.3750000  -0.1250000  -0.2500000), wk =   0.0312500
+        k(   37) = (   0.6250000  -0.5000000  -0.1250000), wk =   0.0312500
+        k(   38) = (  -0.5000000  -0.1250000   0.6250000), wk =   0.0312500
+        k(   39) = (   0.7500000  -0.5000000  -0.2500000), wk =   0.0312500
+        k(   40) = (   0.6250000  -0.3750000  -0.2500000), wk =   0.0156250
+        k(   41) = (   0.0000000   0.2500000   0.0000000), wk =   0.0078125
+        k(   42) = (  -0.1250000   0.3750000   0.0000000), wk =   0.0156250
+        k(   43) = (   0.3750000   0.0000000  -0.1250000), wk =   0.0156250
+        k(   44) = (  -0.2500000   0.5000000   0.0000000), wk =   0.0156250
+        k(   45) = (   0.5000000   0.0000000  -0.2500000), wk =   0.0156250
+        k(   46) = (   0.6250000  -0.3750000   0.0000000), wk =   0.0078125
+        k(   47) = (  -0.1250000   0.5000000  -0.1250000), wk =   0.0312500
+        k(   48) = (   0.7500000  -0.3750000  -0.1250000), wk =   0.0312500
+        k(   49) = (  -0.3750000  -0.1250000   0.7500000), wk =   0.0312500
+        k(   50) = (  -0.6250000   0.2500000   0.6250000), wk =   0.0312500
+        k(   51) = (  -0.5000000   0.2500000   0.5000000), wk =   0.0156250
+        k(   52) = (  -0.6250000   0.3750000   0.5000000), wk =   0.0156250
+        k(   53) = (   0.0000000   0.5000000   0.0000000), wk =   0.0078125
+        k(   54) = (  -0.1250000   0.6250000   0.0000000), wk =   0.0156250
+        k(   55) = (   0.6250000   0.0000000  -0.1250000), wk =   0.0156250
+        k(   56) = (   0.7500000  -0.2500000   0.0000000), wk =   0.0078125
+        k(   57) = (   0.8750000  -0.2500000  -0.1250000), wk =   0.0312500
+        k(   58) = (   0.0000000   0.7500000   0.0000000), wk =   0.0078125
+        k(   59) = (   0.8750000  -0.1250000   0.0000000), wk =   0.0078125
+
+     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 >      58.83 MB
+
+     Estimated total dynamical RAM >     330.78 MB
+     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      15.9996, renormalised to      16.0000
+
+ ==============================================================================
+     atom number    1 relative position :    0.0000   0.0000   0.0000
+     charge :    14.480302  (integrated on a sphere of radius 0.357)
+     magnetization :          0.000000    0.000000   -0.905019
+     magnetization/charge:    0.000000    0.000000   -0.062500
+     polar coord.: r, theta, phi [deg] :     0.905019  180.000000  360.000000
+
+ ==============================================================================
+     Starting wfcs are   20 randomized atomic wfcs +    4 random wfcs
+
+     total cpu time spent up to now is        0.7 secs
+
+     per-process dynamical memory:    40.5 Mb
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  3.3
+
+     Threshold (ethr) on eigenvalues was too large:
+     Diagonalizing with lowered threshold
+
+     Davidson diagonalization with overlap
+     ethr =  2.00E-04,  avg # of iterations =  2.1
+
+     total cpu time spent up to now is        2.7 secs
+
+     total energy              =    -250.60983526 Ry
+     estimated scf accuracy    <       0.03386018 Ry
+
+     total magnetization       =     0.00    -0.00    -1.47 Bohr mag/cell
+     absolute magnetization    =     1.47 Bohr mag/cell
+
+     iteration #  2     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.12E-04,  avg # of iterations =  2.1
+
+     total cpu time spent up to now is        3.7 secs
+
+     total energy              =    -250.62475021 Ry
+     estimated scf accuracy    <       0.05440066 Ry
+
+     total magnetization       =    -0.00     0.00    -1.87 Bohr mag/cell
+     absolute magnetization    =     1.91 Bohr mag/cell
+
+     iteration #  3     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.12E-04,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        4.7 secs
+
+     total energy              =    -250.63464970 Ry
+     estimated scf accuracy    <       0.00803097 Ry
+
+     total magnetization       =     0.00    -0.00    -1.92 Bohr mag/cell
+     absolute magnetization    =     1.96 Bohr mag/cell
+
+     iteration #  4     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.02E-05,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is        5.6 secs
+
+     total energy              =    -250.64265672 Ry
+     estimated scf accuracy    <       0.00093869 Ry
+
+     total magnetization       =     0.00    -0.00    -2.23 Bohr mag/cell
+     absolute magnetization    =     2.38 Bohr mag/cell
+
+     iteration #  5     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.87E-06,  avg # of iterations =  2.9
+
+     total cpu time spent up to now is        6.7 secs
+
+     total energy              =    -250.64235257 Ry
+     estimated scf accuracy    <       0.00100574 Ry
+
+     total magnetization       =    -0.00     0.00    -2.20 Bohr mag/cell
+     absolute magnetization    =     2.34 Bohr mag/cell
+
+     iteration #  6     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  5.87E-06,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is        7.7 secs
+
+     total energy              =    -250.64439174 Ry
+     estimated scf accuracy    <       0.00005117 Ry
+
+     total magnetization       =    -0.00    -0.00    -2.36 Bohr mag/cell
+     absolute magnetization    =     2.55 Bohr mag/cell
+
+     iteration #  7     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  3.20E-07,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is        8.8 secs
+
+     total energy              =    -250.64456362 Ry
+     estimated scf accuracy    <       0.00002739 Ry
+
+     total magnetization       =     0.00    -0.00    -2.32 Bohr mag/cell
+     absolute magnetization    =     2.49 Bohr mag/cell
+
+     iteration #  8     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.71E-07,  avg # of iterations =  2.1
+
+     total cpu time spent up to now is        9.7 secs
+
+     total energy              =    -250.64460090 Ry
+     estimated scf accuracy    <       0.00000164 Ry
+
+     total magnetization       =     0.00    -0.00    -2.34 Bohr mag/cell
+     absolute magnetization    =     2.52 Bohr mag/cell
+
+     iteration #  9     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.02E-08,  avg # of iterations =  2.2
+
+     total cpu time spent up to now is       10.7 secs
+
+     total energy              =    -250.64460263 Ry
+     estimated scf accuracy    <       0.00000013 Ry
+
+     total magnetization       =     0.00    -0.00    -2.35 Bohr mag/cell
+     absolute magnetization    =     2.53 Bohr mag/cell
+
+     iteration # 10     ecut=    90.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  8.22E-10,  avg # of iterations =  2.2
+
+ ==============================================================================
+     atom number    1 relative position :    0.0000   0.0000   0.0000
+     charge :    14.420362  (integrated on a sphere of radius 0.357)
+     magnetization :         -0.000000   -0.000000   -2.432586
+     magnetization/charge:   -0.000000   -0.000000   -0.168691
+     polar coord.: r, theta, phi [deg] :     2.432586  180.000000  360.000000
+
+ ==============================================================================
+
+     total cpu time spent up to now is       11.7 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (  1157 PWs)   bands (ev):
+
+   -70.3319 -67.6458 -36.9247 -36.4689 -35.7403 -33.7364 -33.2780 -32.9129
+     9.4572   9.4866  15.2788  15.3063  15.3377  16.4815  16.4887  17.5987
+    17.6208  17.6520  19.5748  19.5760  41.4532  41.7898  41.7906  41.7906
+
+          k = 0.0000-0.1250 0.1250 (  1141 PWs)   bands (ev):
+
+   -70.3221 -67.6353 -36.9469 -36.4947 -35.7629 -33.7621 -33.3085 -32.9373
+    10.0735  10.1096  15.1482  15.2829  15.6292  16.3574  16.4971  17.4220
+    17.5650  17.9810  19.3853  19.5917  38.5801  38.7209  40.6521  40.8114
+
+          k = 0.0000-0.2500 0.2500 (  1134 PWs)   bands (ev):
+
+   -70.2985 -67.6096 -37.0055 -36.5551 -35.8135 -33.8301 -33.3831 -32.9868
+    11.6533  11.7979  14.7834  15.2051  16.3208  16.4604  16.5511  16.9668
+    17.2662  18.9207  19.2474  19.6596  32.9709  33.5949  38.2278  38.2574
+
+          k = 0.0000-0.3750 0.3750 (  1152 PWs)   bands (ev):
+
+   -70.2748 -67.5839 -37.0714 -36.6123 -35.8591 -33.9071 -33.4560 -33.0258
+    12.7804  13.6917  14.4350  16.2255  16.5220  16.6216  16.6485  17.3277
+    17.4246  19.3786  19.7663  20.0220  27.5978  28.6453  36.1421  36.2132
+
+          k = 0.0000 0.5000-0.5000 (  1148 PWs)   bands (ev):
+
+   -70.2649 -67.5733 -37.1009 -36.6350 -35.8766 -33.9416 -33.4850 -33.0396
+    12.8647  14.2944  14.2999  16.3515  16.5441  16.6596  17.8496  18.1560
+    18.1963  19.4429  19.8264  20.5385  24.6349  26.1511  35.3657  35.4703
+
+          k =-0.1250-0.1250 0.2500 (  1146 PWs)   bands (ev):
+
+   -70.3054 -67.6172 -36.9843 -36.5432 -35.7966 -33.8060 -33.3672 -32.9715
+    11.2019  11.2774  14.9797  15.0215  16.2085  16.3127  16.5856  17.1772
+    17.2395  18.6972  19.1608  19.6941  35.6527  36.0430  36.7705  37.1324
+
+          k =-0.1250-0.2500 0.3750 (  1145 PWs)   bands (ev):
+
+   -70.2817 -67.5915 -37.0450 -36.6022 -35.8457 -33.8765 -33.4402 -33.0185
+    12.7685  13.2034  14.6030  15.0460  16.3138  16.6699  16.7332  16.9116
+    17.5387  19.1771  19.7384  19.9831  30.4453  31.2223  34.1870  34.6194
+
+          k =-0.1250 0.6250-0.5000 (  1150 PWs)   bands (ev):
+
+   -70.2649 -67.5733 -37.0930 -36.6377 -35.8815 -33.9317 -33.4858 -33.0504
+    13.1609  14.3777  14.5200  15.8628  16.4011  16.5169  17.0337  17.2462
+    19.3447  19.3786  19.9113  21.2078  25.7029  26.9538  32.9205  33.3359
+
+          k =-0.2500 0.7500-0.5000 (  1157 PWs)   bands (ev):
+
+   -70.2650 -67.5733 -37.0850 -36.6405 -35.8864 -33.9216 -33.4866 -33.0613
+    13.7039  14.3679  14.8519  14.9835  16.2788  16.4384  16.7015  16.8594
+    19.2861  19.7726  19.8569  21.7184  28.3453  29.1519  29.2602  29.8599
+
+          k =-0.2500 0.6250-0.3750 (  1152 PWs)   bands (ev):
+
+   -70.2580 -67.5658 -37.1047 -36.6476 -35.9093 -33.9439 -33.4943 -33.0862
+    13.8087  14.4089  15.0187  15.4571  16.3013  16.5802  16.6160  16.9150
+    19.4671  19.8013  22.3707  23.6685  24.9414  26.1912  28.2125  28.9632
+
+          k = 0.0000 0.0000 0.2500 (  1140 PWs)   bands (ev):
+
+   -70.3127 -67.6251 -36.9607 -36.5317 -35.7777 -33.7787 -33.3521 -32.9541
+    10.6612  10.7103  15.3060  15.3658  15.6199  15.9777  16.6833  17.5775
+    17.6302  17.9834  18.8675  19.8194  37.9088  38.0062  39.6709  39.7554
+
+          k = 0.0000-0.1250 0.3750 (  1146 PWs)   bands (ev):
+
+   -70.2900 -67.6004 -37.0115 -36.5931 -35.8252 -33.8376 -33.4258 -33.0032
+    12.1373  12.3263  15.0942  15.1133  15.9034  16.3939  16.9291  17.3050
+    17.3418  18.5493  18.8422  19.9958  33.4048  34.0240  37.1762  37.2549
+
+          k = 0.0000-0.2500 0.5000 (  1150 PWs)   bands (ev):
+
+   -70.2671 -67.5757 -37.0748 -36.6408 -35.8738 -33.9107 -33.4857 -33.0480
+    13.1520  14.1365  14.7916  15.1032  16.2768  16.9105  16.9282  17.3630
+    18.0614  18.9269  19.9567  20.4051  27.9690  28.9604  35.2202  35.6015
+
+          k = 0.0000 0.6250-0.3750 (  1152 PWs)   bands (ev):
+
+   -70.2577 -67.5655 -37.1079 -36.6498 -35.8984 -33.9485 -33.4985 -33.0695
+    13.1895  14.6677  14.7326  15.3794  16.2863  16.7723  17.0876  17.8123
+    19.0172  19.9409  20.4936  21.3137  24.7351  26.1696  34.3879  34.9254
+
+          k =-0.1250-0.1250 0.5000 (  1150 PWs)   bands (ev):
+
+   -70.2681 -67.5768 -37.0625 -36.6440 -35.8734 -33.8960 -33.4862 -33.0534
+    13.3337  13.9967  14.5260  15.2493  16.0215  16.7174  16.9272  17.3492
+    18.1155  18.5557  19.5942  20.5308  31.0196  31.6577  31.8273  32.2798
+
+          k =-0.1250 0.7500-0.3750 (  1156 PWs)   bands (ev):
+
+   -70.2525 -67.5600 -37.1068 -36.6669 -35.9127 -33.9461 -33.5152 -33.0916
+    13.6708  14.4904  14.9769  15.2278  16.3259  16.3788  17.0389  17.3733
+    18.9469  20.0211  20.8510  22.3959  26.2557  27.3475  30.0781  30.7532
+
+          k =-0.2500 0.2500 0.2500 (  1127 PWs)   bands (ev):
+
+   -70.2878 -67.5980 -37.0384 -36.5721 -35.8433 -33.8697 -33.4003 -33.0191
+    12.6301  12.8340  14.5992  14.6001  16.4651  16.5097  16.6793  16.6921
+    17.5739  19.5295  19.5624  19.9399  33.2794  33.3256  33.7870  33.8327
+
+          k =-0.2500 0.7500-0.2500 (  1165 PWs)   bands (ev):
+
+   -70.2465 -67.5534 -37.1250 -36.6649 -35.9374 -33.9667 -33.5101 -33.1202
+    14.1736  14.1926  14.6231  16.0490  16.0587  16.5424  16.9635  16.9750
+    19.5708  19.5931  24.4717  24.5057  25.6177  25.6328  26.7338  27.6065
+
+          k = 0.6250-0.6250 0.2500 (  1147 PWs)   bands (ev):
+
+   -70.2701 -67.5788 -37.0877 -36.6035 -35.8912 -33.9290 -33.4324 -33.0722
+    13.6570  14.3232  14.6364  14.9299  16.2796  16.4650  16.5688  16.6508
+    19.4879  19.5857  19.7822  21.5041  28.2956  29.1612  31.7532  32.2703
+
+          k = 0.5000-0.5000 0.2500 (  1150 PWs)   bands (ev):
+
+   -70.2628 -67.5709 -37.1065 -36.6176 -35.9112 -33.9519 -33.4463 -33.0952
+    13.6013  14.2310  15.1251  15.6359  16.1516  16.6154  16.6877  16.9294
+    19.6333  19.8535  21.5414  22.8867  24.9019  26.2165  31.2075  31.7166
+
+          k = 0.5000-0.6250 0.3750 (  1160 PWs)   bands (ev):
+
+   -70.2619 -67.5699 -37.0965 -36.6342 -35.9130 -33.9358 -33.4708 -33.0994
+    14.0483  14.4008  14.8417  15.6938  16.1184  16.3106  16.6523  16.7079
+    19.7349  19.8400  22.4860  23.8701  26.6084  27.5540  27.6720  28.4489
+
+          k = 0.0000 0.0000 0.5000 (  1136 PWs)   bands (ev):
+
+   -70.2693 -67.5782 -37.0484 -36.6472 -35.8708 -33.8797 -33.4859 -33.0568
+    13.1423  13.6509  14.7033  15.7031  15.7666  16.4273  17.1817  17.7193
+    17.9547  17.9949  18.8959  20.3924  34.1083  34.2599  34.7395  34.8872
+
+          k = 0.0000-0.1250 0.6250 (  1153 PWs)   bands (ev):
+
+   -70.2487 -67.5559 -37.0998 -36.6834 -35.9202 -33.9379 -33.5283 -33.1083
+    13.6350  14.1034  14.9503  15.7468  16.1517  16.2781  17.2410  17.9802
+    18.5100  19.7932  19.8507  21.5327  29.0521  29.8677  31.9101  32.4844
+
+          k = 0.0000 0.7500-0.2500 (  1152 PWs)   bands (ev):
+
+   -70.2401 -67.5466 -37.1302 -36.6830 -35.9479 -33.9718 -33.5284 -33.1355
+    13.5456  14.0526  15.4319  15.6797  15.9212  16.2693  17.7163  17.9070
+    18.6348  20.3892  22.6167  23.6660  25.1865  26.3287  31.0111  31.5207
+
+          k =-0.1250 0.8750-0.2500 (  1154 PWs)   bands (ev):
+
+   -70.2350 -67.5411 -37.1348 -36.6979 -35.9587 -33.9767 -33.5436 -33.1503
+    13.6429  13.6570  15.4780  15.7025  15.8092  16.8564  17.4349  17.9851
+    19.3025  20.0321  23.0080  24.0972  27.2736  27.9581  28.1133  28.6125
+
+          k = 0.5000-0.5000 0.5000 (  1160 PWs)   bands (ev):
+
+   -70.2606 -67.5685 -37.0928 -36.6415 -35.9219 -33.9299 -33.4767 -33.1158
+    14.4497  14.4607  14.4721  16.0932  16.0987  16.0989  16.6955  16.6971
+    19.8732  19.8736  25.9725  26.0043  26.0378  26.9420  26.9633  26.9834
+
+          k = 0.0000 0.0000 0.7500 (  1144 PWs)   bands (ev):
+
+   -70.2302 -67.5360 -37.1373 -36.7124 -35.9678 -33.9796 -33.5576 -33.1641
+    13.3981  13.4644  15.1762  15.5975  16.7571  16.8268  17.2470  19.1371
+    19.2088  19.8412  22.2910  23.2918  29.3040  29.4710  29.7675  29.9305
+
+          k = 0.0000 0.8750-0.1250 (  1166 PWs)   bands (ev):
+
+   -70.2225 -67.5278 -37.1601 -36.7132 -35.9923 -34.0045 -33.5570 -33.1908
+    13.2027  13.2363  15.2113  15.2313  16.9385  17.1166  17.6318  19.3918
+    19.5721  20.2868  25.4698  26.0662  26.2898  26.8733  28.3688  28.7168
+
+          k = 0.0000 0.0000-1.0000 (  1168 PWs)   bands (ev):
+
+   -70.2152 -67.5199 -37.1746 -36.7250 -36.0090 -34.0206 -33.5693 -33.2099
+    12.9631  12.9634  14.9759  14.9767  17.5595  17.5943  17.6289  20.2087
+    20.2445  20.2794  27.1313  27.1818  27.3498  27.4412  27.4904  27.5285
+
+          k =-0.1250 0.1250 0.0000 (  1141 PWs)   bands (ev):
+
+   -70.3221 -67.6353 -36.9505 -36.4872 -35.7673 -33.7661 -33.2984 -32.9428
+    10.0735  10.1096  15.1489  15.2817  15.6303  16.3510  16.5031  17.4244
+    17.5606  17.9829  19.3839  19.5928  38.5800  38.7209  40.6521  40.8118
+
+          k =-0.2500 0.2500 0.0000 (  1134 PWs)   bands (ev):
+
+   -70.2985 -67.6096 -37.0168 -36.5313 -35.8275 -33.8452 -33.3474 -33.0060
+    11.6533  11.7979  14.7836  15.2051  16.3158  16.4619  16.5548  16.9686
+    17.2638  18.9236  19.2432  19.6612  32.9710  33.5948  38.2277  38.2576
+
+          k =-0.3750 0.3750 0.0000 (  1152 PWs)   bands (ev):
+
+   -70.2748 -67.5839 -37.0887 -36.5754 -35.8806 -33.9337 -33.3959 -33.0574
+    12.7805  13.6917  14.4351  16.2236  16.5060  16.6107  16.6826  17.3161
+    17.4311  19.3752  19.7719  20.0195  27.5979  28.6453  36.1419  36.2136
+
+          k = 0.5000-0.5000 0.0000 (  1148 PWs)   bands (ev):
+
+   -70.2649 -67.5733 -37.1200 -36.5937 -35.9007 -33.9728 -33.4158 -33.0757
+    12.8647  14.2933  14.3010  16.3422  16.5444  16.6704  17.8473  18.1561
+    18.1964  19.4397  19.8306  20.5375  24.6350  26.1510  35.3654  35.4708
+
+          k =-0.1250 0.2500-0.1250 (  1146 PWs)   bands (ev):
+
+   -70.3054 -67.6172 -36.9929 -36.5254 -35.8071 -33.8157 -33.3437 -32.9841
+    11.2019  11.2774  14.9799  15.0216  16.2150  16.2989  16.5938  17.1777
+    17.2376  18.6991  19.1580  19.6953  35.6526  36.0430  36.7704  37.1326
+
+          k =-0.2500 0.3750-0.1250 (  1145 PWs)   bands (ev):
+
+   -70.2817 -67.5915 -37.0608 -36.5692 -35.8650 -33.8975 -33.3918 -33.0438
+    12.7686  13.2035  14.6034  15.0459  16.3069  16.6775  16.7385  16.9053
+    17.5393  19.1764  19.7374  19.9844  30.4454  31.2222  34.1870  34.6194
+
+          k = 0.3750-0.1250-0.2500 (  1145 PWs)   bands (ev):
+
+   -70.2817 -67.5915 -37.0534 -36.5849 -35.8559 -33.8859 -33.4182 -33.0298
+    12.7685  13.2035  14.6033  15.0460  16.3103  16.6942  16.7098  16.9135
+    17.5395  19.1775  19.7351  19.9857  30.4453  31.2223  34.1870  34.6195
+
+          k = 0.6250-0.5000-0.1250 (  1150 PWs)   bands (ev):
+
+   -70.2649 -67.5733 -37.1104 -36.6009 -35.9028 -33.9586 -33.4261 -33.0813
+    13.1610  14.3778  14.5202  15.8617  16.3932  16.5258  17.0331  17.2472
+    19.3425  19.3791  19.9125  21.2078  25.7029  26.9537  32.9205  33.3358
+
+          k =-0.5000-0.1250 0.6250 (  1150 PWs)   bands (ev):
+
+   -70.2649 -67.5733 -37.0964 -36.6308 -35.8856 -33.9355 -33.4772 -33.0546
+    13.1609  14.3778  14.5200  15.8623  16.4049  16.5133  17.0318  17.2483
+    19.3426  19.3817  19.9100  21.2081  25.7028  26.9538  32.9205  33.3359
+
+          k = 0.7500-0.5000-0.2500 (  1157 PWs)   bands (ev):
+
+   -70.2650 -67.5733 -37.0962 -36.6174 -35.8998 -33.9367 -33.4530 -33.0784
+    13.7038  14.3684  14.8520  14.9832  16.2803  16.4294  16.7104  16.8580
+    19.2847  19.7823  19.8482  21.7186  28.3452  29.1514  29.2607  29.8599
+
+          k = 0.6250-0.3750-0.2500 (  1152 PWs)   bands (ev):
+
+   -70.2580 -67.5658 -37.1122 -36.6320 -35.9182 -33.9558 -33.4685 -33.0994
+    13.8087  14.4089  15.0190  15.4567  16.2982  16.5894  16.6095  16.9155
+    19.4662  19.8020  22.3707  23.6686  24.9414  26.1911  28.2125  28.9632
+
+          k = 0.0000 0.2500 0.0000 (  1140 PWs)   bands (ev):
+
+   -70.3127 -67.6251 -36.9733 -36.5057 -35.7931 -33.7919 -33.3192 -32.9719
+    10.6612  10.7103  15.3329  15.3337  15.6323  15.9663  16.6891  17.5990
+    17.6018  17.9904  18.8651  19.8202  37.9086  38.0061  39.7085  39.7088
+
+          k =-0.1250 0.3750 0.0000 (  1146 PWs)   bands (ev):
+
+   -70.2900 -67.6004 -37.0324 -36.5502 -35.8503 -33.8612 -33.3690 -33.0333
+    12.1373  12.3263  15.0987  15.1099  15.9014  16.3897  16.9373  17.3056
+    17.3384  18.5514  18.8390  19.9966  33.4048  34.0238  37.1769  37.2537
+
+          k = 0.3750 0.0000-0.1250 (  1146 PWs)   bands (ev):
+
+   -70.2900 -67.6004 -37.0292 -36.5569 -35.8464 -33.8563 -33.3807 -33.0269
+    12.1373  12.3263  15.0962  15.1122  15.9026  16.3882  16.9379  17.3010
+    17.3426  18.5527  18.8377  19.9967  33.4047  34.0238  37.1711  37.2663
+
+          k =-0.2500 0.5000 0.0000 (  1150 PWs)   bands (ev):
+
+   -70.2671 -67.5757 -37.0969 -36.5946 -35.9009 -33.9399 -33.4183 -33.0833
+    13.1520  14.1366  14.7931  15.1014  16.2754  16.9123  16.9272  17.3637
+    18.0629  18.9250  19.9565  20.4059  27.9690  28.9604  35.2202  35.6003
+
+          k = 0.5000 0.0000-0.2500 (  1150 PWs)   bands (ev):
+
+   -70.2671 -67.5757 -37.0868 -36.6162 -35.8883 -33.9233 -33.4563 -33.0629
+    13.1521  14.1366  14.7929  15.1014  16.2780  16.9108  16.9246  17.3639
+    18.0637  18.9273  19.9529  20.4077  27.9689  28.9604  35.2197  35.6046
+
+          k = 0.6250-0.3750 0.0000 (  1152 PWs)   bands (ev):
+
+   -70.2577 -67.5655 -37.1251 -36.6130 -35.9200 -33.9750 -33.4386 -33.1010
+    13.1895  14.6677  14.7333  15.3779  16.2849  16.7766  17.0866  17.8109
+    19.0172  19.9404  20.4944  21.3137  24.7352  26.1696  34.3880  34.9232
+
+          k =-0.1250 0.5000-0.1250 (  1150 PWs)   bands (ev):
+
+   -70.2681 -67.5768 -37.0831 -36.6017 -35.8982 -33.9193 -33.4312 -33.0820
+    13.3337  13.9969  14.5265  15.2491  16.0205  16.7102  16.9354  17.3488
+    18.1177  18.5539  19.5930  20.5317  31.0204  31.6506  31.8347  32.2786
+
+          k = 0.7500-0.3750-0.1250 (  1156 PWs)   bands (ev):
+
+   -70.2525 -67.5600 -37.1225 -36.6341 -35.9318 -33.9671 -33.4672 -33.1166
+    13.6707  14.4913  14.9765  15.2272  16.3373  16.3655  17.0428  17.3716
+    18.9466  20.0213  20.8508  22.3961  26.2558  27.3473  30.0781  30.7531
+
+          k =-0.3750-0.1250 0.7500 (  1156 PWs)   bands (ev):
+
+   -70.2525 -67.5600 -37.1151 -36.6497 -35.9228 -33.9556 -33.4933 -33.1028
+    13.6708  14.4909  14.9764  15.2277  16.3275  16.3767  17.0390  17.3737
+    18.9469  20.0216  20.8504  22.3961  26.2557  27.3474  30.0782  30.7532
+
+          k =-0.6250 0.2500 0.6250 (  1147 PWs)   bands (ev):
+
+   -70.2701 -67.5788 -37.0802 -36.6191 -35.8822 -33.9173 -33.4585 -33.0586
+    13.6569  14.3232  14.6364  14.9298  16.2851  16.4606  16.5718  16.6465
+    19.4899  19.5859  19.7804  21.5041  28.2956  29.1611  31.7530  32.2710
+
+          k =-0.5000 0.2500 0.5000 (  1150 PWs)   bands (ev):
+
+   -70.2628 -67.5709 -37.0962 -36.6391 -35.8990 -33.9345 -33.4843 -33.0756
+    13.6012  14.2311  15.1249  15.6351  16.1551  16.6261  16.6763  16.9272
+    19.6376  19.8499  21.5413  22.8867  24.9018  26.2165  31.2069  31.7181
+
+          k =-0.6250 0.3750 0.5000 (  1160 PWs)   bands (ev):
+
+   -70.2619 -67.5699 -37.0933 -36.6408 -35.9093 -33.9306 -33.4821 -33.0937
+    14.0483  14.4007  14.8417  15.6933  16.1173  16.3151  16.6550  16.7023
+    19.7378  19.8373  22.4861  23.8700  26.6086  27.5523  27.6737  28.4488
+
+          k = 0.0000 0.5000 0.0000 (  1136 PWs)   bands (ev):
+
+   -70.2693 -67.5782 -37.0738 -36.5955 -35.9009 -33.9065 -33.4208 -33.0913
+    13.1423  13.6510  14.7036  15.7333  15.7359  16.4220  17.1861  17.7338
+    17.9630  17.9727  18.8958  20.3930  34.1752  34.1753  34.8199  34.8241
+
+          k =-0.1250 0.6250 0.0000 (  1153 PWs)   bands (ev):
+
+   -70.2487 -67.5559 -37.1205 -36.6407 -35.9452 -33.9614 -33.4721 -33.1382
+    13.6349  14.1036  14.9506  15.7472  16.1555  16.2709  17.2438  17.9814
+    18.5085  19.7927  19.8508  21.5332  29.0524  29.8673  31.9105  32.4841
+
+          k = 0.6250 0.0000-0.1250 (  1153 PWs)   bands (ev):
+
+   -70.2487 -67.5559 -37.1174 -36.6474 -35.9413 -33.9565 -33.4836 -33.1318
+    13.6350  14.1034  14.9508  15.7461  16.1526  16.2760  17.2421  17.9809
+    18.5094  19.8157  19.8277  21.5333  29.0523  29.8673  31.9106  32.4841
+
+          k = 0.7500-0.2500 0.0000 (  1152 PWs)   bands (ev):
+
+   -70.2401 -67.5466 -37.1414 -36.6594 -35.9617 -33.9867 -33.4931 -33.1544
+    13.5454  14.0529  15.4304  15.6811  15.9248  16.2645  17.7217  17.9040
+    18.6334  20.3894  22.6167  23.6663  25.1866  26.3285  31.0109  31.5207
+
+          k = 0.8750-0.2500-0.1250 (  1154 PWs)   bands (ev):
+
+   -70.2350 -67.5411 -37.1433 -36.6802 -35.9690 -33.9863 -33.5205 -33.1626
+    13.6417  13.6582  15.4794  15.6989  15.8116  16.8552  17.4363  17.9850
+    19.3021  20.0323  23.0080  24.0975  27.2753  27.9413  28.1309  28.6097
+
+          k = 0.0000 0.7500 0.0000 (  1144 PWs)   bands (ev):
+
+   -70.2302 -67.5360 -37.1498 -36.6867 -35.9829 -33.9926 -33.5252 -33.1816
+    13.3982  13.4643  15.1769  15.5965  16.7896  16.7918  17.2497  19.1714
+    19.1734  19.8423  22.2908  23.2921  29.3731  29.3733  29.8633  29.8633
+
+          k = 0.8750-0.1250 0.0000 (  1166 PWs)   bands (ev):
+
+   -70.2225 -67.5278 -37.1636 -36.7058 -35.9966 -34.0085 -33.5471 -33.1961
+    13.2025  13.2365  15.2121  15.2305  16.9412  17.1129  17.6328  19.3952
+    19.5681  20.2874  25.4682  26.0768  26.2797  26.8744  28.3693  28.7164
+
+     the Fermi energy is    17.6129 ev
+
+!    total energy              =    -250.64460298 Ry
+     estimated scf accuracy    <          8.1E-10 Ry
+     smearing contrib. (-TS)   =       0.00138763 Ry
+     internal energy E=F+TS    =    -250.64599061 Ry
+
+     The total energy is F=E-TS. E is the sum of the following terms:
+     one-electron contribution =    -105.83813071 Ry
+     hartree contribution      =      62.52636140 Ry
+     xc contribution           =     -35.55515555 Ry
+     ewald contribution        =    -171.77906575 Ry
+
+     total magnetization       =    -0.00    -0.00    -2.35 Bohr mag/cell
+     absolute magnetization    =     2.53 Bohr mag/cell
+
+     convergence has been achieved in  10 iterations
+
+     Writing all to output data dir out/Fe.save/ :
+     XML data file, charge density, pseudopotentials, collected wavefunctions
+
+     init_run     :      0.59s CPU      0.62s WALL (       1 calls)
+     electrons    :     10.62s CPU     10.99s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.25s CPU      0.26s WALL (       1 calls)
+     potinit      :      0.15s CPU      0.16s WALL (       1 calls)
+     hinit0       :      0.16s CPU      0.17s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      8.53s CPU      8.74s WALL (      11 calls)
+     sum_band     :      1.38s CPU      1.46s WALL (      11 calls)
+     v_of_rho     :      0.59s CPU      0.65s WALL (      11 calls)
+     mix_rho      :      0.07s CPU      0.08s WALL (      11 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.06s CPU      0.06s WALL (     345 calls)
+     cegterg      :      7.71s CPU      7.92s WALL (     165 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.28s CPU      0.29s WALL (     558 calls)
+     h_psi        :      5.53s CPU      5.73s WALL (     588 calls)
+     g_psi        :      0.03s CPU      0.03s WALL (     408 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.52s CPU      0.53s WALL (     588 calls)
+     vloc_psi     :      4.51s CPU      4.70s WALL (     588 calls)
+                                        0.00s GPU  (     588 calls)
+     add_vuspsi   :      0.48s CPU      0.48s WALL (     588 calls)
+
+     General routines
+     calbec       :      0.52s CPU      0.53s WALL (     588 calls)
+     fft          :      0.31s CPU      0.34s WALL (     353 calls)
+     ffts         :      0.08s CPU      0.08s WALL (      88 calls)
+     fftw         :      4.54s CPU      4.73s WALL (   47348 calls)
+     interpolate  :      0.11s CPU      0.11s WALL (      44 calls)
+
+     Parallel routines
+
+     PWSCF        :     11.30s CPU     11.73s WALL
+
+
+   This run was terminated on:  19:33:30  17Apr2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=