a968401133663befd4b428647317a809bd4a752596f495295db2a9e47da5c75c

.gitattributes

@@ -59,3 +59,44 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
 example/diamond/1_data_prepare/data/bands/sc/scf/VSC filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc1.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc10.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc100.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc101.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc102.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc103.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc104.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc105.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc106.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc107.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc108.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc109.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc11.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc110.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc111.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc112.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc113.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc114.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc115.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc116.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc117.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc118.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc119.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc12.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc120.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc121.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc122.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc123.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc124.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc125.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc126.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc127.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc128.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc129.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc13.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc130.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc131.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc132.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc133.dat filter=lfs diff=lfs merge=lfs -text
+example/diamond/1_data_prepare/data/bands/sc/scf/diamond.save/wfc134.dat filter=lfs diff=lfs merge=lfs -text

example/diamond/1_data_prepare/data/bands/sc/scf/bands.in

@@ -0,0 +1,198 @@
+&CONTROL
+ calculation = 'bands'
+ prefix = 'diamond'
+ pseudo_dir = '../../../../../pseudos'
+ outdir = './'
+/
+
+&SYSTEM
+ ibrav = 0
+ A = 2.522249888492415
+ ecutwfc = 60.0
+ nat = 16
+ ntyp = 1
+ nbnd = 160
+/
+
+&ELECTRONS
+/
+
+CELL_PARAMETERS alat
+    0.00000000    1.41421356    1.41421356
+    1.41421356    0.00000000    1.41421356
+    1.41421356    1.41421356    0.00000000
+
+ATOMIC_SPECIES
+  C  12.011  C.upf
+
+ATOMIC_POSITIONS crystal
+  C     0.000000000000   0.000000000000   0.000000000000
+  C     0.125000000000   0.125000000000   0.125000000000
+  C     1.000000000000   1.000000000000   0.500000000000
+  C     0.125000000000   0.125000000000   0.625000000000
+  C     0.000000000000   0.500000000000   0.000000000000
+  C     0.125000000000   0.625000000000   0.125000000000
+  C     0.000000000000   0.500000000000   0.500000000000
+  C     0.125000000000   0.625000000000   0.625000000000
+  C     0.500000000000   0.000000000000   0.000000000000
+  C     0.625000000000   0.125000000000   0.125000000000
+  C     0.500000000000   0.000000000000   0.500000000000
+  C     0.625000000000   0.125000000000   0.625000000000
+  C     0.500000000000   0.500000000000   0.000000000000
+  C     0.625000000000   0.625000000000   0.125000000000
+  C     0.500000000000   0.500000000000   0.500000000000
+  C     0.625000000000   0.625000000000   0.625000000000
+
+K_POINTS crystal
+151
+    0.00000000    0.00000000    0.00000000  1.0
+    0.01666667    0.00000000    0.01666667  1.0
+    0.03333333    0.00000000    0.03333333  1.0
+    0.05000000    0.00000000    0.05000000  1.0
+    0.06666667    0.00000000    0.06666667  1.0
+    0.08333333    0.00000000    0.08333333  1.0
+    0.10000000    0.00000000    0.10000000  1.0
+    0.11666667    0.00000000    0.11666667  1.0
+    0.13333333    0.00000000    0.13333333  1.0
+    0.15000000    0.00000000    0.15000000  1.0
+    0.16666667    0.00000000    0.16666667  1.0
+    0.18333333    0.00000000    0.18333333  1.0
+    0.20000000    0.00000000    0.20000000  1.0
+    0.21666667    0.00000000    0.21666667  1.0
+    0.23333333    0.00000000    0.23333333  1.0
+    0.25000000    0.00000000    0.25000000  1.0
+    0.26666667    0.00000000    0.26666667  1.0
+    0.28333333    0.00000000    0.28333333  1.0
+    0.30000000    0.00000000    0.30000000  1.0
+    0.31666667    0.00000000    0.31666667  1.0
+    0.33333333    0.00000000    0.33333333  1.0
+    0.35000000    0.00000000    0.35000000  1.0
+    0.36666667    0.00000000    0.36666667  1.0
+    0.38333333    0.00000000    0.38333333  1.0
+    0.40000000    0.00000000    0.40000000  1.0
+    0.41666667    0.00000000    0.41666667  1.0
+    0.43333333    0.00000000    0.43333333  1.0
+    0.45000000    0.00000000    0.45000000  1.0
+    0.46666667    0.00000000    0.46666667  1.0
+    0.48333333    0.00000000    0.48333333  1.0
+    0.50000000    0.00000000    0.50000000  1.0
+    0.50000000    0.00833333    0.50833333  1.0
+    0.50000000    0.01666667    0.51666667  1.0
+    0.50000000    0.02500000    0.52500000  1.0
+    0.50000000    0.03333333    0.53333333  1.0
+    0.50000000    0.04166667    0.54166667  1.0
+    0.50000000    0.05000000    0.55000000  1.0
+    0.50000000    0.05833333    0.55833333  1.0
+    0.50000000    0.06666667    0.56666667  1.0
+    0.50000000    0.07500000    0.57500000  1.0
+    0.50000000    0.08333333    0.58333333  1.0
+    0.50000000    0.09166667    0.59166667  1.0
+    0.50000000    0.10000000    0.60000000  1.0
+    0.50000000    0.10833333    0.60833333  1.0
+    0.50000000    0.11666667    0.61666667  1.0
+    0.50000000    0.12500000    0.62500000  1.0
+    0.50000000    0.13333333    0.63333333  1.0
+    0.50000000    0.14166667    0.64166667  1.0
+    0.50000000    0.15000000    0.65000000  1.0
+    0.50000000    0.15833333    0.65833333  1.0
+    0.50000000    0.16666667    0.66666667  1.0
+    0.50000000    0.17500000    0.67500000  1.0
+    0.50000000    0.18333333    0.68333333  1.0
+    0.50000000    0.19166667    0.69166667  1.0
+    0.50000000    0.20000000    0.70000000  1.0
+    0.50000000    0.20833333    0.70833333  1.0
+    0.50000000    0.21666667    0.71666667  1.0
+    0.50000000    0.22500000    0.72500000  1.0
+    0.50000000    0.23333333    0.73333333  1.0
+    0.50000000    0.24166667    0.74166667  1.0
+    0.50000000    0.25000000    0.75000000  1.0
+    0.49583333    0.25416667    0.75000000  1.0
+    0.49166667    0.25833333    0.75000000  1.0
+    0.48750000    0.26250000    0.75000000  1.0
+    0.48333333    0.26666667    0.75000000  1.0
+    0.47916667    0.27083333    0.75000000  1.0
+    0.47500000    0.27500000    0.75000000  1.0
+    0.47083333    0.27916667    0.75000000  1.0
+    0.46666667    0.28333333    0.75000000  1.0
+    0.46250000    0.28750000    0.75000000  1.0
+    0.45833333    0.29166667    0.75000000  1.0
+    0.45416667    0.29583333    0.75000000  1.0
+    0.45000000    0.30000000    0.75000000  1.0
+    0.44583333    0.30416667    0.75000000  1.0
+    0.44166667    0.30833333    0.75000000  1.0
+    0.43750000    0.31250000    0.75000000  1.0
+    0.43333333    0.31666667    0.75000000  1.0
+    0.42916667    0.32083333    0.75000000  1.0
+    0.42500000    0.32500000    0.75000000  1.0
+    0.42083333    0.32916667    0.75000000  1.0
+    0.41666667    0.33333333    0.75000000  1.0
+    0.41250000    0.33750000    0.75000000  1.0
+    0.40833333    0.34166667    0.75000000  1.0
+    0.40416667    0.34583333    0.75000000  1.0
+    0.40000000    0.35000000    0.75000000  1.0
+    0.39583333    0.35416667    0.75000000  1.0
+    0.39166667    0.35833333    0.75000000  1.0
+    0.38750000    0.36250000    0.75000000  1.0
+    0.38333333    0.36666667    0.75000000  1.0
+    0.37916667    0.37083333    0.75000000  1.0
+    0.37500000    0.37500000    0.75000000  1.0
+    0.36250000    0.36250000    0.72500000  1.0
+    0.35000000    0.35000000    0.70000000  1.0
+    0.33750000    0.33750000    0.67500000  1.0
+    0.32500000    0.32500000    0.65000000  1.0
+    0.31250000    0.31250000    0.62500000  1.0
+    0.30000000    0.30000000    0.60000000  1.0
+    0.28750000    0.28750000    0.57500000  1.0
+    0.27500000    0.27500000    0.55000000  1.0
+    0.26250000    0.26250000    0.52500000  1.0
+    0.25000000    0.25000000    0.50000000  1.0
+    0.23750000    0.23750000    0.47500000  1.0
+    0.22500000    0.22500000    0.45000000  1.0
+    0.21250000    0.21250000    0.42500000  1.0
+    0.20000000    0.20000000    0.40000000  1.0
+    0.18750000    0.18750000    0.37500000  1.0
+    0.17500000    0.17500000    0.35000000  1.0
+    0.16250000    0.16250000    0.32500000  1.0
+    0.15000000    0.15000000    0.30000000  1.0
+    0.13750000    0.13750000    0.27500000  1.0
+    0.12500000    0.12500000    0.25000000  1.0
+    0.11250000    0.11250000    0.22500000  1.0
+    0.10000000    0.10000000    0.20000000  1.0
+    0.08750000    0.08750000    0.17500000  1.0
+    0.07500000    0.07500000    0.15000000  1.0
+    0.06250000    0.06250000    0.12500000  1.0
+    0.05000000    0.05000000    0.10000000  1.0
+    0.03750000    0.03750000    0.07500000  1.0
+    0.02500000    0.02500000    0.05000000  1.0
+    0.01250000    0.01250000    0.02500000  1.0
+    0.00000000    0.00000000    0.00000000  1.0
+    0.01666667    0.01666667    0.01666667  1.0
+    0.03333333    0.03333333    0.03333333  1.0
+    0.05000000    0.05000000    0.05000000  1.0
+    0.06666667    0.06666667    0.06666667  1.0
+    0.08333333    0.08333333    0.08333333  1.0
+    0.10000000    0.10000000    0.10000000  1.0
+    0.11666667    0.11666667    0.11666667  1.0
+    0.13333333    0.13333333    0.13333333  1.0
+    0.15000000    0.15000000    0.15000000  1.0
+    0.16666667    0.16666667    0.16666667  1.0
+    0.18333333    0.18333333    0.18333333  1.0
+    0.20000000    0.20000000    0.20000000  1.0
+    0.21666667    0.21666667    0.21666667  1.0
+    0.23333333    0.23333333    0.23333333  1.0
+    0.25000000    0.25000000    0.25000000  1.0
+    0.26666667    0.26666667    0.26666667  1.0
+    0.28333333    0.28333333    0.28333333  1.0
+    0.30000000    0.30000000    0.30000000  1.0
+    0.31666667    0.31666667    0.31666667  1.0
+    0.33333333    0.33333333    0.33333333  1.0
+    0.35000000    0.35000000    0.35000000  1.0
+    0.36666667    0.36666667    0.36666667  1.0
+    0.38333333    0.38333333    0.38333333  1.0
+    0.40000000    0.40000000    0.40000000  1.0
+    0.41666667    0.41666667    0.41666667  1.0
+    0.43333333    0.43333333    0.43333333  1.0
+    0.45000000    0.45000000    0.45000000  1.0
+    0.46666667    0.46666667    0.46666667  1.0
+    0.48333333    0.48333333    0.48333333  1.0
+    0.50000000    0.50000000    0.50000000  1.0

example/diamond/1_data_prepare/data/bands/sc/scf/bands.out

@@ -0,0 +1,186 @@
+
+     Program PWSCF v.7.2 starts on  1Mar2026 at 16:24:15 
+
+     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
+     6452 MiB available memory on the printing compute node when the environment starts
+ 
+     Waiting for input...
+     Reading input from standard input
+
+     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:
+     ./diamond.save/
+     Atomic positions from file used, from input discarded
+ 
+     Found identity + (  0.0000  0.0000  0.5000) symmetry
+     This is a supercell, fractional translations are disabled
+     Message from routine setup:
+     using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+ 
+     R & G space division:  proc/nbgrp/npool/nimage =       8
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     one sub-group per band group will be used
+     custom distributed-memory algorithm (size of sub-group:  2*  2 procs)
+
+ 
+     Parallelization info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Min         188     188     53                 4813     4813     727
+     Max         189     189     56                 4816     4816     728
+     Sum        1507    1507    433                38517    38517    5817
+ 
+     Using Slab Decomposition
+ 
+
+
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       6.7407  a.u.
+     unit-cell volume          =     612.5421 (a.u.)^3
+     number of atoms/cell      =           16
+     number of atomic types    =            1
+     number of electrons       =        64.00
+     number of Kohn-Sham states=          160
+     kinetic-energy cutoff     =      60.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     Exchange-correlation= PBE
+                           (   1   4   3   4   0   0   0)
+
+     celldm(1)=   4.766362  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) = (   0.000000   1.000000   1.000000 )  
+               a(2) = (   1.000000   0.000000   1.000000 )  
+               a(3) = (   1.000000   1.000000   0.000000 )  
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = ( -0.500000  0.500000  0.500000 )  
+               b(2) = (  0.500000 -0.500000  0.500000 )  
+               b(3) = (  0.500000  0.500000 -0.500000 )  
+
+
+     PseudoPot. # 1 for C  read from file:
+     ../../../../../pseudos/C.upf
+     MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686
+     Pseudo is Norm-conserving + core correction, Zval =  4.0
+     Generated using ONCVPSP code by D. R. Hamann
+     Using radial grid of 1248 points,  4 beta functions with: 
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+
+     atomic species   valence    mass     pseudopotential
+        C              4.00    12.01100     C ( 1.00)
+
+     24 Sym. Ops. (no inversion) found
+
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           C   tau(   2) = (   0.2500000   0.2500000   0.2500000  )
+         3           C   tau(   3) = (   1.5000000   1.5000000   2.0000000  )
+         4           C   tau(   4) = (   0.7500000   0.7500000   0.2500000  )
+         5           C   tau(   5) = (   0.5000000   0.0000000   0.5000000  )
+         6           C   tau(   6) = (   0.7500000   0.2500000   0.7500000  )
+         7           C   tau(   7) = (   1.0000000   0.5000000   0.5000000  )
+         8           C   tau(   8) = (   1.2500000   0.7500000   0.7500000  )
+         9           C   tau(   9) = (   0.0000000   0.5000000   0.5000000  )
+        10           C   tau(  10) = (   0.2500000   0.7500000   0.7500000  )
+        11           C   tau(  11) = (   0.5000000   1.0000000   0.5000000  )
+        12           C   tau(  12) = (   0.7500000   1.2500000   0.7500000  )
+        13           C   tau(  13) = (   0.5000000   0.5000000   1.0000000  )
+        14           C   tau(  14) = (   0.7500000   0.7500000   1.2500000  )
+        15           C   tau(  15) = (   1.0000000   1.0000000   1.0000000  )
+        16           C   tau(  16) = (   1.2500000   1.2500000   1.2500000  )
+
+     number of k points=   331
+
+     Number of k-points >= 100: set verbosity='high' to print them.
+
+     Dense  grid:    38517 G-vectors     FFT dimensions: (  48,  48,  48)
+
+     Estimated max dynamical RAM per process >      11.93 MB
+
+     Estimated total dynamical RAM >      95.46 MB
+
+     The potential is recalculated from file :
+     ./diamond.save/charge-density
+
+     Starting wfcs are   64 randomized atomic wfcs +   96 random wfcs
+
+     Band Structure Calculation
+     Davidson diagonalization with overlap
+
+     ethr =  1.56E-09,  avg # of iterations = 35.0
+
+     total cpu time spent up to now is     1019.5 secs
+
+     End of band structure calculation
+
+     Number of k-points >= 100: set verbosity='high' to print the bands.
+
+     Writing all to output data dir ./diamond.save/
+ 
+     init_run     :      0.06s CPU      0.08s WALL (       1 calls)
+     electrons    :    932.35s CPU   1019.31s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
+     potinit      :      0.00s CPU      0.02s WALL (       1 calls)
+     hinit0       :      0.02s CPU      0.02s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :    932.35s CPU   1019.31s WALL (       1 calls)
+     v_of_rho     :      0.00s CPU      0.01s WALL (       1 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.16s CPU      0.16s WALL (     331 calls)
+     init_us_2:cp :      0.15s CPU      0.16s WALL (     331 calls)
+     cegterg      :    904.33s CPU    986.69s WALL (     692 calls)
+
+     Called by *egterg:
+     cdiaghg      :    378.00s CPU    405.92s WALL (   11900 calls)
+     h_psi        :    273.81s CPU    327.12s WALL (   12592 calls)
+     g_psi        :      1.15s CPU      1.19s WALL (   11569 calls)
+
+     Called by h_psi:
+     h_psi:calbec :     23.10s CPU     24.25s WALL (   12592 calls)
+     vloc_psi     :    223.81s CPU    274.56s WALL (   12592 calls)
+     add_vuspsi   :     23.89s CPU     24.21s WALL (   12592 calls)
+
+     General routines
+     calbec       :     23.01s CPU     24.19s WALL (   12592 calls)
+     fft          :      0.00s CPU      0.01s WALL (      11 calls)
+     fftw         :    208.77s CPU    256.39s WALL ( 1649460 calls)
+     davcio       :      0.09s CPU      0.87s WALL (     662 calls)
+ 
+     Parallel routines
+ 
+     PWSCF        :  15m34.14s CPU  17m 5.27s WALL
+
+ 
+   This run was terminated on:  16:41:20   1Mar2026            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=

example/diamond/1_data_prepare/data/bands/sc/scf/bands_pp.in

@@ -0,0 +1,5 @@
+&BANDS
+  prefix = 'diamond'
+  outdir = './'
+  filband = 'bands.dat'
+/

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