test/vaspdir/lack-INCAR/POSCAR in vasputils-0.0.1 vs test/vaspdir/lack-INCAR/POSCAR in vasputils-0.0.2
- old
+ new
@@ -1,57 +1,12 @@
-Hg: 50 Atome emty-core PP
- 10.797
- 1.000000 0.000000 0.000000
- 0.000000 1.000000 0.000000
- 0.000000 0.000000 1.000000
- 50
+Untitled (VASP)
+ 1.00000000000000
+ 3.6509999999999998 0.0000000000000000 0.0000000000000000
+ -1.8254999999999919 3.1618587492169889 0.0000000000000000
+ 0.0000000000000000 0.0000000000000000 3.8879999999999999
+ 3 1
+Selective dynamics
Direct
- 0.300387 0.972562 0.679901
- 0.100399 0.866618 0.886586
- 0.423249 0.857844 0.900790
- 0.613554 0.944543 0.680853
- 0.970627 0.656315 0.884095
- 0.351857 0.342419 0.112772
- 0.322561 0.435330 0.683309
- 0.801257 0.977938 0.924631
- 0.355613 0.279208 0.451754
- 0.610843 0.151156 0.009135
- 0.664978 0.522227 0.668415
- 0.895048 0.463963 0.971092
- 0.143442 0.605562 0.116262
- 0.158326 0.370853 0.885693
- 0.529145 0.457905 0.887851
- 0.623846 0.898892 0.135456
- 0.828795 0.231410 0.139571
- 0.387649 0.992483 0.194004
- 0.290196 0.108184 0.933770
- 0.778191 0.980289 0.401008
- 0.978383 0.437601 0.269070
- 0.086086 0.515543 0.571579
- 0.644305 0.468538 0.145630
- 0.966275 0.219162 0.433028
- 0.797059 0.662811 0.149471
- 0.288510 0.799938 0.385229
- 0.288030 0.501670 0.364813
- 0.665728 0.713615 0.835633
- 0.956106 0.927573 0.104753
- 0.249434 0.863491 0.128942
- 0.431306 0.634852 0.124986
- 0.596244 0.739948 0.374908
- 0.117453 0.029291 0.402524
- 0.610587 0.185561 0.273152
- 0.460139 0.008115 0.471084
- 0.764721 0.260565 0.835285
- 0.027998 0.134521 0.918215
- 0.122932 0.171092 0.656118
- 0.697215 0.235320 0.554313
- 0.792514 0.499263 0.399819
- 0.908128 0.395570 0.648346
- 0.145878 0.240224 0.206085
- 0.541993 0.482572 0.401045
- 0.450011 0.684620 0.606616
- 0.806597 0.736448 0.597417
- 0.998756 0.742263 0.334617
- 0.261399 0.640158 0.824182
- 0.901735 0.975298 0.656187
- 0.075248 0.785818 0.587437
- 0.469267 0.192855 0.692567
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
+ 0.3333333333333333 0.6666666666666666 0.0000000000000000 T T T
+ 0.6666666666666666 0.3333333333333333 0.0000000000000000 T T T
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F