From 5df79c53745fde5d6c3340a2979b1429cd5892c1 Mon Sep 17 00:00:00 2001 From: Henrik Rydberg Date: Sat, 8 Oct 2011 20:30:28 +0200 Subject: Initial import of htcd system 1.0 Signed-off-by: Henrik Rydberg --- src/labat/README | 49 +++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 49 insertions(+) create mode 100644 src/labat/README (limited to 'src/labat/README') diff --git a/src/labat/README b/src/labat/README new file mode 100644 index 0000000..96c3006 --- /dev/null +++ b/src/labat/README @@ -0,0 +1,49 @@ + +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). \ No newline at end of file -- cgit v1.2.3