INCAR in vasputils-0.1.1

- old
+ new

@@ -1,28 +1,28 @@
 # SCF input for VASP
 
 SYSTEM = Untitled (VASP)
-  ISIF   = 2
-    PREC = High
-  IBRION = 2     #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
-     NSW = 0      #maximum number of ionic steps
-   ENCUT = 500
-    NELM = 60       #maximum number of electronic steps
-  NELMIN = 2        #minimum number of electronic steps
-   EDIFF = 1.0e-05
-  EDIFFG = -0.02
- VOSKOWN = 1
-  NBLOCK = 1
-   ISPIN = 1        #1:non spin polarized, 2:spin polarized
-  INIWAV = 1
-  ISTART = 1
-  ICHARG = 1
-   LWAVE = .TRUE.
-  LCHARG = .TRUE.
-  ISMEAR = 0
-   SIGMA = 0.1
-   IALGO = 38       #38:KosugiAlgorithm, 48:RMM-DIIS
-   #LREAL = .FALSE.
-   LREAL = Auto     #fast & not accurate
-     NGX = 36
-     NGY = 36
-     NGZ = 42
+    ISIF   = 2
+        PREC = High
+    IBRION = 2     #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
+          NSW = 0      #maximum number of ionic steps
+      ENCUT = 500
+        NELM = 60       #maximum number of electronic steps
+    NELMIN = 2        #minimum number of electronic steps
+      EDIFF = 1.0e-05
+    EDIFFG = -0.02
+  VOSKOWN = 1
+    NBLOCK = 1
+      ISPIN = 1        #1:non spin polarized, 2:spin polarized
+    INIWAV = 1
+    ISTART = 1
+    ICHARG = 1
+      LWAVE = .TRUE.
+    LCHARG = .TRUE.
+    ISMEAR = 0
+      SIGMA = 0.1
+      IALGO = 38       #38:KosugiAlgorithm, 48:RMM-DIIS
+      #LREAL = .FALSE.
+      LREAL = Auto     #fast & not accurate
+          NGX = 36
+          NGY = 36
+          NGZ = 42