CRYSCOR A program for electron correlation in crystals
 
 

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Test Jobs (Full Vers.)

for the CRYSCOR Full version

running on a single processor AMD Opteron, 64 bit, 2200MHz

 

Key:

.d12 -- CRYSTAL input file

.d3 -- PROPERTIES input file

.d4 -- CRYSCOR input file

.outc -- CRYSCOR output file

 

No. Test CRYSTAL PROPERTIES CRYSCOR CRYSCOR E(MP2) TCPU
  1 Acetylene bulk d12 d3 d4 outc -1.00636829 5021
  2 Acetylene molecule d12 d3 d4 outc -0.24834112 0.94
  3 Ammonia bulk d12 d3 d4 outc -0.76843750 1822
  4 Ammonia molecule d12 d3 d4 outc -0.19403254 0.40
  5 Argon cubic bulk d12 d3 d4 outc -0.04701010 572
  6 Argon hexagonal bulk d12 d3 d4 outc -0.09411960 931
  7 Argon on MgO (1-layer slab, fixindex) d12 d3 d4 outc -0.36246749 719
  8 Argon on MgO (1-layer slab) d12 d3 d4 outc -0.36247025 723
  9 BaTiO3 bulk d12 d3 d4 outc -0.93013156 4882
10 BeS bulk d12 d3 d4 outc -0.15386635 479
11 BeS bulk (intrea) d12 d3 d4 outc -0.15386635 56
12 BN hexagonal 1-layer slab d12 d3 d4 outc -0.23155950 706
13 BN hexagonal bulk d12 d3 d4 outc -0.43678881 1738
14 CO2 bulk d12 d3 d4 outc -1.77133897 2375
15 CO2 molecule d12 d3 d4 outc -0.44116070 2
16 Diamond d12 d3 d4 outc -0.24091552 962
17 H2O molecule d12 d3 d4 outc -0.21664321 0.27
18 H2O polymer d12 d3 d4 outc -0.43641765 93
19 Ice polar hexagonal (with ghosts) d12 d3 d4 outc -0.21955941 733
20 Ice polar hexagonal d12 d3 d4 outc -0.88392510 4011
21 LiF d12 d3 d4 outc -0.31921411 246
22 LiH d12 d3 d4 outc -0.02626070 217
23 MgO 3-layers slab supercell d12 d3 d4 outc -1.16729776 4574
24 MgO 3-layers slab d12 d3 d4 outc -0.58186080 1639
25 MgO bulk d12 d3 d4 outc -0.21575112 2027
26 Quartz d12 d3 d4 outc -1.20087734 4037
27 SiC d12 d3 d4 outc -0.19386700 1560
28 Urea bulk (molsplit) d12 d3 d4 outc -1.31472110 1327
29 Urea bulk d12 d3 d4 outc -1.28770336 3423
30 Urea molecule d12 d3 d4 outc -0.63347123 18
31 Urea polymer d12 d3 d4 outc -1.27962219 292
 
Last Modified: Monday, February 10, 2014 [16:01:26].