1 files changed, 49 insertions, 0 deletions

diff --git a/src/labat/README b/src/labat/README
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+
+KORT BESKRIVNING AV 'labat'
+===========================
+
+Indata ('atomctrl.dat') foer Al till 'labat' (Boer vara identisk med 
+tidigare versioner).
+
+13   0
+10   40   0.2000
+0.5000   0.00001   0.005
+30  0   0   0
+5   2   0<--------------- 0, 1 & 2 foer respektive: lda, barth-hedin & GGA
+100    -84.5000  1  1  0  (knapp finns redan)
+200    -16.2450  1  1  0
+210     -5.3356  3  1  0
+300     -0.7812  1  1  0
+310     -0.2312  1  1  0
+100    -84.5000  1  1  0
+200    -16.2450  1  1  0
+210     -5.3356  3  1  0
+300     -0.7812  1  1  0
+310     -0.2312  0  1  0
+
+
+Skall ge foeljande resultat:
+(De utdata filer som finns i biblioteket aer fraan LDA-exemplet nedan)
+
+LDA
+
+ Total energy starts
+ iter:  22 total ch: 13.00 total en: -241.3129
+ Coulomb potential
+ NEW ITERATION
+
+GGA
+
+ Total energy starts
+ iter:  22 total ch: 13.00 total en: -242.3491
+ Coulomb potential
+ NEW ITERATION
+ Note: the following IEEE floating-point arithmetic exceptions 
+ occurred and were never cleared; see ieee_flags(3M): 
+ Inexact;  Underflow; 
+ Sun's implementation of IEEE arithmetic is discussed in 
+ the Numerical Computation Guide.
+
+Inte saa snyggt med flyttalsfelen, men ...
+
+Utdatafilerna aer de som finns i detta bibliotek (samma som tidigare).
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