diff --git a/qeschema/options.py b/qeschema/options.py
index 76e6b65..40b90b6 100644
--- a/qeschema/options.py
+++ b/qeschema/options.py
@@ -156,8 +156,8 @@ def get_ibrav(name, **kwargs):
     f" B = {abc[1]:9.6f}", 
     f" C = {abc[2]:9.6f}", 
     f" COSAB = {abc[5]:9.6f}",
-    f"COSBC = {abc[3]:9.6f}",
-    f"COSAC = {abc[4]:9.6f}"
+    f" COSBC = {abc[3]:9.6f}",
+    f" COSAC = {abc[4]:9.6f}"
   ]
 
 
diff --git a/tests/examples/pw/Fe_noncolin.in.test b/tests/examples/pw/Fe_noncolin.in.test
index ba82276..b496d7c 100644
--- a/tests/examples/pw/Fe_noncolin.in.test
+++ b/tests/examples/pw/Fe_noncolin.in.test
@@ -22,12 +22,12 @@
  ecutwfc=25.0
  force_symmorphic=.false.
  ibrav = 3
- A =  0.458280, 
- B =  0.458280, 
- C =  0.458280, 
- COSAB =  0.33333, 
- COSBC = -0.33333, 
- COSAC =  0.33333,
+ A =  2.760718
+ B =  2.760718
+ C =  2.760718
+ COSAB =  0.000000
+ COSBC =  0.000000
+ COSAC =  0.000000
  input_dft='PZ'
  lspinorb=.false.
  nat=1
@@ -87,4 +87,3 @@ K_POINTS
  0.0625 0.1875 0.1875 3.0
  0.0625 0.1875 0.3125 6.0
  0.0625 0.1875 0.4375 6.0
-
diff --git a/tests/examples/pw/Ni.xml b/tests/examples/pw/Ni.xml
index 2d97992..50f06ae 100644
--- a/tests/examples/pw/Ni.xml
+++ b/tests/examples/pw/Ni.xml
@@ -153,7 +153,7 @@
       <cell_factor>
   0.0000000000000000E+00
       </cell_factor>
-      <free_cell>
+      <free_cell rank="2" dims="3 3">
     1    1    1
     1    1    1
     1    1    1
@@ -171,6 +171,7 @@
   <output>
     <convergence_info>
       <scf_conv>
+       <convergence_achieved>true</convergence_achieved>  
         <n_scf_steps>
           13
         </n_scf_steps>
@@ -227,7 +228,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1" >
      1
         </equivalent_atoms>
       </symmetry>
@@ -241,7 +242,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -255,7 +256,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -269,7 +270,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -283,7 +284,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -297,7 +298,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -311,7 +312,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -325,7 +326,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -339,7 +340,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -353,7 +354,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -367,7 +368,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -381,7 +382,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -395,7 +396,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -409,7 +410,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -423,7 +424,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -437,7 +438,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -451,7 +452,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -465,7 +466,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -479,7 +480,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -493,7 +494,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -507,7 +508,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -521,7 +522,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -535,7 +536,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -549,7 +550,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -563,7 +564,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -577,7 +578,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -591,7 +592,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -605,7 +606,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -619,7 +620,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -633,7 +634,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -647,7 +648,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -661,7 +662,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -675,7 +676,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -689,7 +690,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
         </equivalent_atoms>
       </symmetry>
@@ -703,7 +704,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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       </symmetry>
@@ -717,7 +718,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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       </symmetry>
@@ -731,7 +732,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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       </symmetry>
@@ -745,7 +746,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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       </symmetry>
@@ -759,7 +760,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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       </symmetry>
@@ -773,7 +774,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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       </symmetry>
@@ -787,7 +788,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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       </symmetry>
@@ -801,7 +802,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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@@ -815,7 +816,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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@@ -829,7 +830,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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@@ -843,7 +844,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
         </fractional_translation>
-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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@@ -857,7 +858,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
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-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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@@ -871,7 +872,7 @@
         <fractional_translation>
   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
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-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
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@@ -885,7 +886,7 @@
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   0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
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-        <equivalent_atoms nat="1">
+        <equivalent_atoms nat="1" size="1">
      1
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@@ -997,13 +998,13 @@
         <npw>
          320
         </npw>
-        <eigenvalues>
+        <eigenvalues size="18">
   0.2239208167485215E+00  0.5963424759621956E+00  0.6080711994749779E+00  0.6080711994749779E+00  0.6814710645952964E+00
   0.6814710645952964E+00  0.1247700124051794E+01  0.1427610027430446E+01  0.1427610028464290E+01  0.2239208201421337E+00
   0.5963425306866970E+00  0.6080712612701358E+00  0.6080712612701358E+00  0.6814711248211411E+00  0.6814711248211411E+00
   0.1247700142926585E+01  0.1427610039436862E+01  0.1427610040137971E+01
         </eigenvalues>
-        <occupations>
+        <occupations size="18">
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000008E+01
   0.1000000000000008E+01 -0.1986509392945334E-85 -0.2688859669326466E-85 -0.2688859673362490E-85  0.1000000000000000E+01
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000008E+01  0.1000000000000008E+01
@@ -1017,13 +1018,13 @@
         <npw>
          314
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-        <eigenvalues>
+        <eigenvalues size="18">
   0.3985284434006500E+00  0.5448198533903976E+00  0.6020421798426696E+00  0.6493046170646570E+00  0.7431904430577059E+00
   0.7612139309088251E+00  0.9252977912613303E+00  0.1155389262161396E+01  0.1335988412370023E+01  0.3985284534296145E+00
   0.5448198847128399E+00  0.6020422283027729E+00  0.6493046704018990E+00  0.7431905074638967E+00  0.7612139979160308E+00
   0.9252978266083906E+00  0.1155389284335717E+01  0.1335988425621271E+01
         </eigenvalues>
-        <occupations>
+        <occupations size="18">
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1680992081835646E+00
  -0.3459966163007689E-02 -0.7278829177550114E-86 -0.1626137016860813E-85 -0.2331178043959036E-85  0.1000000000000000E+01
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1680952620171499E+00 -0.3459877170599911E-02
@@ -1037,13 +1038,13 @@
         <npw>
          313
         </npw>
-        <eigenvalues>
+        <eigenvalues size="18">
   0.3202391224532793E+00  0.5621618411596567E+00  0.6289602828510987E+00  0.6659090246049939E+00  0.6977907944492208E+00
   0.7376985154613600E+00  0.1073022913094318E+01  0.1254231606663006E+01  0.1320808887736544E+01  0.3202391271623845E+00
   0.5621618880512051E+00  0.6289603315195229E+00  0.6659090808108041E+00  0.6977908555579975E+00  0.7376985807527339E+00
   0.1073022936678288E+01  0.1254231622146490E+01  0.1320808906055958E+01
         </eigenvalues>
-        <occupations>
+        <occupations size="18">
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000052147780E+01
   0.5965355833855738E+00 -0.1304587024640475E-85 -0.2012007648077561E-85 -0.2271918697355865E-85  0.1000000000000000E+01
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000052150309E+01  0.5965301783512247E+00
@@ -1057,13 +1058,13 @@
         <npw>
          318
         </npw>
-        <eigenvalues>
+        <eigenvalues size="18">
   0.4599944652932631E+00  0.5218816362207788E+00  0.5805867825766329E+00  0.6974589248558196E+00  0.7289741728225831E+00
   0.7898295747975774E+00  0.9102182778707910E+00  0.1044735278982478E+01  0.1103644551659136E+01  0.4599944830476383E+00
   0.5218816791100147E+00  0.5805868129142988E+00  0.6974589856556579E+00  0.7289742463444142E+00  0.7898296364420161E+00
   0.9102182935850471E+00  0.1044735310120851E+01  0.1103644562026910E+01
         </eigenvalues>
-        <occupations>
+        <occupations size="18">
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000040023764E+01  0.1023763337345748E+01
  -0.7129711753624212E-11 -0.6690140050457015E-86 -0.1194154929110948E-85 -0.1424130840213414E-85  0.1000000000000000E+01
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000040025712E+01  0.1023762515541942E+01 -0.7129272913797558E-11
@@ -1077,13 +1078,13 @@
         <npw>
          312
         </npw>
-        <eigenvalues>
+        <eigenvalues size="18">
   0.5136824055510720E+00  0.5243629088117925E+00  0.5719872182487535E+00  0.6681183403727151E+00  0.7362068896192324E+00
   0.8526839146971126E+00  0.8689561495414011E+00  0.1036992127209182E+01  0.1139394601831626E+01  0.5136824297478841E+00
   0.5243629290469136E+00  0.5719872584683046E+00  0.6681183923894014E+00  0.7362069603296857E+00  0.8526839542717941E+00
   0.8689561972471893E+00  0.1036992152991270E+01  0.1139394630139027E+01
         </eigenvalues>
-        <occupations>
+        <occupations size="18">
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.7150694480642331E+00
  -0.1676386294596504E-55 -0.1105969234782653E-72 -0.1163926438706007E-85 -0.1563695461992136E-85  0.1000000000000000E+01
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.7150641264638520E+00 -0.1676235849492259E-55
@@ -1097,13 +1098,13 @@
         <npw>
          332
         </npw>
-        <eigenvalues>
+        <eigenvalues size="18">
   0.4073293757579241E+00  0.5274701442476686E+00  0.5845201277080103E+00  0.5845201277080112E+00  0.6801131583809592E+00
   0.6801131583809612E+00  0.8266527814415654E+00  0.1317871980458169E+01  0.1317871980813663E+01  0.4073293996758013E+00
   0.5274701473980120E+00  0.5845201840972557E+00  0.5845201840972557E+00  0.6801132337140158E+00  0.6801132337140190E+00
   0.8266528340314775E+00  0.1317871987925802E+01  0.1317871990110902E+01
         </eigenvalues>
-        <occupations>
+        <occupations size="18">
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000002E+01
   0.1000000000000002E+01 -0.8040093252805523E-33 -0.2260453304957031E-85 -0.2260453306344847E-85  0.1000000000000000E+01
   0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000000E+01  0.1000000000000002E+01  0.1000000000000002E+01