Revision: 20384
http://sourceforge.net/p/jmol/code/20384
Author: pierocanepa
Date: 2015-03-14 23:31:36 +0000 (Sat, 14 Mar 2015)
Log Message:
-----------
fixed Small bug in QuantumEspresso reader
for new format of the output file
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/xtal/EspressoReader.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/xtal/EspressoReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/xtal/EspressoReader.java
2015-03-14 23:07:59 UTC (rev 20383)
+++ trunk/Jmol/src/org/jmol/adapter/readers/xtal/EspressoReader.java
2015-03-14 23:31:36 UTC (rev 20384)
@@ -22,6 +22,7 @@
private float[] cellParams;
private Double totEnergy;
private boolean endFlag;
+
@Override
protected void initializeReader() {
@@ -84,6 +85,16 @@
private void readCellParam(boolean andAPar) throws Exception {
int i0 = (andAPar ? 0 : 3);
+
+ /* in the old version of Espresso optimized cell parameters
+ are expressed in Bohr unit
+ CELL_PARAMETERS (bohr)
+ -4.979256769 4.979256769 9.998215946
+ 4.979256769 -4.979256769 9.998215946
+ 4.979256769 4.979256769 -9.998215946
+ */
+ if (line.contains("bohr"))
+ aPar = ANGSTROMS_PER_BOHR;
/* in the old version of Espresso optimized cell parameters
are expressed in function of the original aPar stored at the beginning
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