CRYSTAL17 versus CRYSTAL14

Old Settings

  • Some default computational parameters have changed with respect to the CRYSTAL14 version of the program (see below). The keyword OLDREF14, to be inserted in the geometry input block, switches back them all.

SCF parameters

  • The DIIS scheme for convergence acceleration is now active by default for all SCF and CPHF calculations. The keyword NODIIS, to be inserted in the third input block for SCF and within the CPHF input block for CPHF, switches it off.

Density Functional Theory

  • A new default value of 200 is set for the CHUNKS option, which enables a better load balance for DFT numerical integration in replicated-data parallel calculations (Pcrystal).

Geometry Optimization

  • New system-dependent default values for the FIXDELTE, FIXDELTX and FIXDELTN options are set, which control the updating of the indexes for integral evaluation during the optimization process;

Equation-of-State

  • The "Trust-radius" strategy for step control during the constant-volume optimizations has been turned off by default;
  • The pre-screening for the integrals to be computed is now performed on the most compressed rather than on the equilibrium configuration.

Strain-related Properties

  • The "Trust-radius" strategy for step control during the geometry optimizations for the calculation of the nuclear-relaxed term of the elastic, piezoelectric and photo-elastic tensors has been turned off by default.

 

Test cases

CRYSTAL17 versus CRYSTAL14 total energies (hartree) (inputs and outputs)
		  CRYSTAL14 	  CRYSTAL17     CRY17-CRY14      CRYSTAL17
		  [default] 	[Old settings] [Old settings]  [New defaults]
		    Etot            Etot 	   DEtot            Etot
test00 		 -110.76493545 	 -110.76493545   0.00000000 	 -110.76493545
test01 		  -39.72672424 	  -39.72672424   0.00000000 	  -39.72672424
test02 		 -223.78754817 	 -223.78754817   0.00000000 	 -223.78754821
test03 		 -893.87461008 	 -893.87461008   0.00000000 	 -893.87461011
test04 		-1400.17840956 	-1400.17840956   0.00000000 	-1400.17840968
test05 		  -74.83336244 	  -74.83336244   0.00000000 	  -74.83336244
test06 		  -58.42098571 	  -58.42098571   0.00000000 	  -58.42082558
test07 		-2800.73725678 	-2800.73725678   0.00000000 	-2800.73725684
test08 		 -571.32081226 	 -571.32081226   0.00000000 	 -571.32081224
test09 		  -29.25662600 	  -29.25662580   0.00000020 	  -29.25662575
test10 		 -577.82670817 	 -577.82670817   0.00000000 	 -577.82670839
test11 		 -274.66419189 	 -274.66419189   0.00000000 	 -274.66419186
test12 		 -447.68124595 	 -447.68124595   0.00000000 	 -447.68124599
test13 		  -23.98569013 	  -23.98569013   0.00000000 	  -23.98569013
test14 		 -159.69729413 	 -159.69729413   0.00000000 	 -159.69729410
test15 		-5229.83555014 	-5229.83555014   0.00000000 	-5229.83555019
test16 		-2995.28683802 	-2995.28683802   0.00000000 	-2995.28683806
test17 		-2674.37559033 	-2674.37559033   0.00000000 	-2674.37559036
test18 		 -679.27667659 	 -679.27667659   0.00000000 	 -679.27667667
test19 		 -223.80715189 	 -223.80715189   0.00000000 	 -223.80715191
test20 		  -89.95529811 	  -89.95529811   0.00000000 	  -89.95529813
test21 		 -447.57509617 	 -447.57509617   0.00000000 	 -447.57509621
test22 		 -460.71872430 	 -460.71872430   0.00000000 	 -460.71872433
test23 		   -8.06132051 	   -8.06132051   0.00000000 	   -8.06132047
test24 		-1400.17836984 	-1400.17836984   0.00000000 	-1400.17836996
test25 		  -74.84419555 	  -74.84419555   0.00000000 	  -74.84420399
test26 		  -58.42098569 	  -58.42098569   0.00000000 	  -58.42098616
test27 		-2800.73720223 	-2800.73720223   0.00000000 	-2800.73720229
test28  	   -8.01152780 	   -8.01152780   0.00000000 	   -8.01152475
test29 		-2047.64342093 	-2047.64342093   0.00000000 	-2047.64342095
test30  	 -109.04434229 	 -109.04434229   0.00000000 	 -109.04434299
test31 		-4095.28742264 	-4095.28742263   0.00000001 	-4095.28742264
test32   	  -92.14081024 	  -92.14081024   0.00000000  	  -92.14081075
test33   	  -92.14161286 	  -92.14161286   0.00000000 	  -92.14161323
test34 		-1117.52300498 	-1117.52300498   0.00000000 	-1117.52300500
test35  	 -936.50185912 	 -936.50185912   0.00000000 	 -936.50185910
test36  	 -112.56490316   -112.56490316   0.00000000 	 -112.56490317
test37 		-3028.36857687 	-3028.36857687   0.00000000 	-3028.36857693
test38 		-2279.14018803 	-2279.14018803   0.00000000 	-2279.14018803
test43 		-1613.25545994 	-1613.25545994   0.00000000 	-1613.25546005
test47 		-4394.62706583 	-4394.62706583   0.00000000 	-4394.62706582
test01_dft 	  -40.32090900 	  -40.32090900   0.00000000 	  -40.32090900
test02_dft 	 -224.92495090 	 -224.92495090   0.00000000 	 -224.92495093
test03_dft 	 -895.51821309 	 -895.51821309   0.00000000 	 -895.51821314
test04_dft 	-1403.86074899 	-1403.86074899   0.00000000 	-1403.86074926
test05_dft 	  -75.25766593 	  -75.25766593   0.00000000 	  -75.25766595
test08_dft 	 -573.30058383 	 -573.30058383   0.00000000 	 -573.30058387
test11_dft 	 -275.43131232 	 -275.43131232   0.00000000 	 -275.43131232
test39_dft 	 -485.38264752 	 -485.38264752   0.00000000 	 -485.38264774
test40_dft 	 -337.10946296 	 -337.10946296   0.00000000 	 -337.10946311
test41_dft 	-1313.33738975 	-1313.33738975   0.00000000 	-1313.33738951
test42_dft 	   -7.52368726 	   -7.52368726   0.00000000 	   -7.52368748
test44_dft 	-1421.65785507 	-1421.65785507   0.00000000 	-1421.65785497
test45_dft 	-5280.86080258 	-5280.86080258   0.00000000 	-5280.86080182
test46_dft 	-5280.43953416 	-5280.43953416   0.00000000 	-5280.43953374
test47_dft 	-4406.90099322 	-4406.90099322   0.00000000 	-4406.90099348
test48_dft 	  -37.61967832 	  -37.61967832   0.00000000 	  -37.61967832
test49_dft 	  -37.61967828 	  -37.61967828   0.00000000 	  -37.61967832
test50_dft 	  -37.61967828 	  -37.61967828   0.00000000 	  -37.61967832
test51_dft 	-1020.28687445 	-1020.28687453  -0.00000008 	-1020.28687390