Thermodynamic integration calculations - Revision history

Liebetreu: /* TI using SCALEE */

2026-04-15T10:26:42Z

TI using SCALEE

← Older revision		Revision as of 10:26, 15 April 2026
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	It optionally reads in a {{FILE\|DYNMATFULL}} file in the calculation directory (for more details see below).		It optionally reads in a {{FILE\|DYNMATFULL}} file in the calculation directory (for more details see below).
	The tag {{TAG\|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation.		The tag {{TAG\|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation.
	By default {{TAG\|SCALEE}}=1 and the scaling of the energies and forces via the coupling constant is internally skipped in the code. To enable the scaling {{TAG\|SCALEE}}~~<math>\lt</math>1~~ has to be specified.		By default {{TAG\|SCALEE}}=1 and the scaling of the energies and forces via the coupling constant is internally skipped in the code. To enable the scaling {{TAG\|SCALEE\|1\|op=<}} has to be specified.

	== TI using TILAMBDA ==		== TI using TILAMBDA ==

Csheldon: /* Available options for reference system */

2026-03-25T13:22:19Z

Available options for reference system

← Older revision		Revision as of 13:22, 25 March 2026
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	'''Harmonic solid:'''		'''Harmonic solid:'''
	If the file {{TAG\|DYNMATFULL}} exists in the calculation directory and {{TAG\|SCALEE}}<math>\ne</math>1, the second order Hessian matrix is added to the force and thermodynamic integration from a harmonic model to a fully interacting system is carried out. The {{TAG\|DYNMATFULL}} file stores the eigenmodes and eigenvalues from diagonalizing the dynamic matrix. This file is written by a previous calculation using the {{TAG\|INCAR}} tags {{TAG\|IBRION}}=6 and {{TAG\|PHON_NSTRUCT}}=-1.		If the file {{TAG\|DYNMATFULL}} exists in the calculation directory and {{TAG\|SCALEE}}<math>\ne</math>1, the second order Hessian matrix is added to the force and thermodynamic integration from a harmonic model to a fully interacting system is carried out. The {{TAG\|DYNMATFULL}} file stores the eigenmodes and eigenvalues from diagonalizing the dynamic matrix. This file is written by a previous calculation using the {{TAG\|INCAR}} tags {{TAG\|IBRION}}=6 and {{TAG\|PHON_NSTRUCT}}=-1.
	This ~~calculaion~~ runs in a single folder.		This calculation runs in a single folder.
	It optionally reads in a {{FILE\|DYNMATFULL}} file in the calculation directory (for more details see below).		It optionally reads in a {{FILE\|DYNMATFULL}} file in the calculation directory (for more details see below).
	The tag {{TAG\|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation.		The tag {{TAG\|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation.

Csheldon: /* TI using VCAIMAGES */

2026-03-20T15:07:03Z

TI using VCAIMAGES

← Older revision		Revision as of 15:07, 20 March 2026
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	*To enable thermodynamic integration {{TAG\|VCAIMAGES}} and {{TAG\|NCORE_IN_IMAGE1}} need to be set.		*To enable thermodynamic integration {{TAG\|VCAIMAGES}} and {{TAG\|NCORE_IN_IMAGE1}} need to be set.
	*Parameters controlling atomic motion (e.g., {{TAG\|IBRION}}, {{TAG\|ISIF}}, {{TAG\|POTIM}}, {{TAG\|MDALGO}} etc.) must be identical in both images and are set in the common region of the [[INCAR]] file.		*Parameters controlling atomic motion (e.g., {{TAG\|IBRION}}, {{TAG\|ISIF}}, {{TAG\|POTIM}}, {{TAG\|MDALGO}} etc.) must be identical in both images and are set in the common region of the [[INCAR]] file.
	*Force calculation parameters (e.g., ML vs. DFT, different functionals etc.) may differ and can be set for each image via [[IMAGES]] blocks in the [[INCAR]] file.		*Force calculation parameters (e.g., ML vs. DFT, different functionals etc.) may differ and can be set for each image via [[IMAGES]] blocks (i.e., {{TAG\|IMAGE_1}}, {{TAG\|IMAGE_2}}) in the [[INCAR]] file.

	'''How it works:'''		'''How it works:'''

Csheldon: /* TI using VCAIMAGES */

2026-03-20T15:06:02Z

TI using VCAIMAGES

← Older revision		Revision as of 15:06, 20 March 2026
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	# Thermodynamic integration		# Thermodynamic integration
	VCAIMAGES = 0.75		{{TAGBL\|VCAIMAGES}} = 0.75
	NCORE_IN_IMAGE1 = 8		{{TAGBL\|NCORE_IN_IMAGE1}} = 8

	# Parameters for motion of atoms		# Parameters for motion of atoms
	IBRION = 0		{{TAGBL\|IBRION}} = 0
	~~IBRION = 0~~		{{TAGBL\|ISYM}} = 0
	ISYM = 0		{{TAGBL\|POTIM}} = 2.0
	POTIM = 2.0		{{TAGBL\|TEBEG}} = 298.15
	TEBEG = 298.15		{{TAGBL\|TEEND}} = 298.15
	TEEND = 298.15		{{TAGBL\|MDALGO}} = 3
	MDALGO = 3		{{TAGBL\|ISIF}} = 3
	ISIF = 3		{{TAGBL\|SMASS}} = 0
	SMASS = 0		{{TAGBL\|NSW}} = 20
	NSW = 20

	# First image DFT		# First image DFT
	IMAGE_1 {		{{TAGBL\|IMAGE_1}} {
	ENCUT = 400.0		{{TAGBL\|ENCUT}} = 400.0
	ISMEAR = 0		{{TAGBL\|ISMEAR}} = 0
	EDIFF = 1E-5		{{TAGBL\|EDIFF}} = 1E-5
	}		}

	# Second image MLFF		# Second image MLFF
	IMAGE_2 {		{{TAGBL\|IMAGE_2}} {
	ML_LMLFF = .TRUE.		{{TAGBL\|ML_LMLFF}} = .TRUE.
	ML_MODE = run		{{TAGBL\|ML_MODE}} = run
	}		}

Csheldon: /* TI using VCAIMAGES */

2026-03-19T08:39:27Z

TI using VCAIMAGES

← Older revision		Revision as of 08:39, 19 March 2026
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	}		}

	~~'''~~The following {{FILE\|INCAR}} tags are forbidden inside an [[IMAGES]] block:~~'''~~		The following {{FILE\|INCAR}} tags are forbidden inside an [[IMAGES]] block, as they must be the same for both images:
	{{TAG\|IBRION}}		{{TAG\|IBRION}}
	{{TAG\|ISIF}}		{{TAG\|ISIF}}

Karsai: /* TI using VCAIMAGES */

2026-03-18T13:06:57Z

TI using VCAIMAGES

← Older revision		Revision as of 13:06, 18 March 2026
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	*{{TAG\|NCORE_IN_IMAGE1}} sets the number of cores used for ''01''; remaining cores are used for ''02''.		*{{TAG\|NCORE_IN_IMAGE1}} sets the number of cores used for ''01''; remaining cores are used for ''02''.

	'''Example INCAR:'''		'''Example {{TAG\|INCAR}}:'''

	# Thermodynamic integration		# Thermodynamic integration

Karsai: /* TI using VCAIMAGES */

2026-03-18T12:20:31Z

TI using VCAIMAGES

← Older revision		Revision as of 12:20, 18 March 2026
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	}		}

	'''The following {{FILE\|INCAR}} tags are forbidden inside an IMAGES block:'''		'''The following {{FILE\|INCAR}} tags are forbidden inside an [[IMAGES]] block:'''
	{{TAG\|IBRION}}		{{TAG\|IBRION}}
	{{TAG\|ISIF}}		{{TAG\|ISIF}}

Karsai: /* TI using VCAIMAGES */

2026-03-18T12:20:02Z

TI using VCAIMAGES

← Older revision		Revision as of 12:20, 18 March 2026
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	}		}

	'''The following {{FILE\|INCAR}} tags are forbidden ~~to be set~~ an ~~image~~ block:'''		'''The following {{FILE\|INCAR}} tags are forbidden inside an IMAGES block:'''
	{{TAG\|IBRION}}		{{TAG\|IBRION}}
	{{TAG\|ISIF}}		{{TAG\|ISIF}}
	{{TAG\|KBLOCK}}		{{TAG\|KBLOCK}}
	{{TAG\|MDALGO}}		{{TAG\|MDALGO}}
	{{TAG\|ML_ESTBLOCK}}		{{TAG\|ML_ESTBLOCK}}
	{{TAG\|ML_IERR}}		{{TAG\|ML_IERR}}
	{{TAG\|ML_OUTBLOCK}}		{{TAG\|ML_OUTBLOCK}}
	{{TAG\|NBLOCK}}		{{TAG\|NBLOCK}}
	{{TAG\|NCORE_IN_IMAGE1}}		{{TAG\|NCORE_IN_IMAGE1}}
	{{TAG\|NSW}}		{{TAG\|NSW}}
	{{TAG\|POTIM}}		{{TAG\|POTIM}}
	{{TAG\|TEBEG}}		{{TAG\|TEBEG}}
	{{TAG\|TEEND}}		{{TAG\|TEEND}}

	== TI using SCALEE ==		== TI using SCALEE ==

Karsai: /* TI using VCAIMAGES */

2026-03-18T12:19:10Z

TI using VCAIMAGES

← Older revision		Revision as of 12:19, 18 March 2026
Line 74:		Line 74:

	'''The following {{FILE\|INCAR}} tags are forbidden to be set an image block:'''		'''The following {{FILE\|INCAR}} tags are forbidden to be set an image block:'''
	{{TAG\|IBRION}}		{{TAG\|IBRION}}
	{{TAG\|ISIF}}		{{TAG\|ISIF}}
	{{TAG\|KBLOCK}}		{{TAG\|KBLOCK}}
	{{TAG\|MDALGO}}		{{TAG\|MDALGO}}
	{{TAG\|ML_ESTBLOCK}}		{{TAG\|ML_ESTBLOCK}}
	{{TAG\|ML_IERR}}		{{TAG\|ML_IERR}}
	{{TAG\|ML_OUTBLOCK}}		{{TAG\|ML_OUTBLOCK}}
	{{TAG\|NBLOCK}}		{{TAG\|NBLOCK}}
	{{TAG\|NCORE_IN_IMAGE1}}		{{TAG\|NCORE_IN_IMAGE1}}
	{{TAG\|NSW}}		{{TAG\|NSW}}
	{{TAG\|POTIM}}		{{TAG\|POTIM}}
	{{TAG\|TEBEG}}		{{TAG\|TEBEG}}
	{{TAG\|TEEND}}		{{TAG\|TEEND}}

	== TI using SCALEE ==		== TI using SCALEE ==

Karsai: /* TI using VCAIMAGES */

2026-03-18T12:18:21Z

TI using VCAIMAGES

← Older revision		Revision as of 12:18, 18 March 2026
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	{{TAG\|ISIF}}		{{TAG\|ISIF}}
	{{TAG\|KBLOCK}}		{{TAG\|KBLOCK}}
	{{TAG\|~~MD_ALGO~~}}		{{TAG\|MDALGO}}
	{{TAG\|ML_ESTBLOCK}}		{{TAG\|ML_ESTBLOCK}}
	{{TAG\|ML_IERR}}		{{TAG\|ML_IERR}}

← Older revision		Revision as of 08:39, 19 March 2026
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	}		}

	~~'''~~The following {{FILE\|INCAR}} tags are forbidden inside an [[IMAGES]] block:~~'''~~		The following {{FILE\|INCAR}} tags are forbidden inside an [[IMAGES]] block, as they must be the same for both images:
	{{TAG\|IBRION}}		{{TAG\|IBRION}}
	{{TAG\|ISIF}}		{{TAG\|ISIF}}

← Older revision		Revision as of 12:20, 18 March 2026
Line 73:		Line 73:
	}		}

	'''The following {{FILE\|INCAR}} tags are forbidden inside an IMAGES block:'''		'''The following {{FILE\|INCAR}} tags are forbidden inside an [[IMAGES]] block:'''
	{{TAG\|IBRION}}		{{TAG\|IBRION}}
	{{TAG\|ISIF}}		{{TAG\|ISIF}}

← Older revision		Revision as of 12:20, 18 March 2026
Line 73:		Line 73:
	}		}

	'''The following {{FILE\|INCAR}} tags are forbidden ~~to be set~~ an ~~image~~ block:'''		'''The following {{FILE\|INCAR}} tags are forbidden inside an IMAGES block:'''
	{{TAG\|IBRION}}		{{TAG\|IBRION}}
	{{TAG\|ISIF}}		{{TAG\|ISIF}}
	{{TAG\|KBLOCK}}		{{TAG\|KBLOCK}}
	{{TAG\|MDALGO}}		{{TAG\|MDALGO}}
	{{TAG\|ML_ESTBLOCK}}		{{TAG\|ML_ESTBLOCK}}
	{{TAG\|ML_IERR}}		{{TAG\|ML_IERR}}
	{{TAG\|ML_OUTBLOCK}}		{{TAG\|ML_OUTBLOCK}}
	{{TAG\|NBLOCK}}		{{TAG\|NBLOCK}}
	{{TAG\|NCORE_IN_IMAGE1}}		{{TAG\|NCORE_IN_IMAGE1}}
	{{TAG\|NSW}}		{{TAG\|NSW}}
	{{TAG\|POTIM}}		{{TAG\|POTIM}}
	{{TAG\|TEBEG}}		{{TAG\|TEBEG}}
	{{TAG\|TEEND}}		{{TAG\|TEEND}}

	== TI using SCALEE ==		== TI using SCALEE ==

← Older revision		Revision as of 12:19, 18 March 2026
Line 74:		Line 74:

	'''The following {{FILE\|INCAR}} tags are forbidden to be set an image block:'''		'''The following {{FILE\|INCAR}} tags are forbidden to be set an image block:'''
	{{TAG\|IBRION}}		{{TAG\|IBRION}}
	{{TAG\|ISIF}}		{{TAG\|ISIF}}
	{{TAG\|KBLOCK}}		{{TAG\|KBLOCK}}
	{{TAG\|MDALGO}}		{{TAG\|MDALGO}}
	{{TAG\|ML_ESTBLOCK}}		{{TAG\|ML_ESTBLOCK}}
	{{TAG\|ML_IERR}}		{{TAG\|ML_IERR}}
	{{TAG\|ML_OUTBLOCK}}		{{TAG\|ML_OUTBLOCK}}
	{{TAG\|NBLOCK}}		{{TAG\|NBLOCK}}
	{{TAG\|NCORE_IN_IMAGE1}}		{{TAG\|NCORE_IN_IMAGE1}}
	{{TAG\|NSW}}		{{TAG\|NSW}}
	{{TAG\|POTIM}}		{{TAG\|POTIM}}
	{{TAG\|TEBEG}}		{{TAG\|TEBEG}}
	{{TAG\|TEEND}}		{{TAG\|TEEND}}

	== TI using SCALEE ==		== TI using SCALEE ==

← Older revision		Revision as of 12:18, 18 March 2026
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	{{TAG\|ISIF}}		{{TAG\|ISIF}}
	{{TAG\|KBLOCK}}		{{TAG\|KBLOCK}}
	{{TAG\|~~MD_ALGO~~}}		{{TAG\|MDALGO}}
	{{TAG\|ML_ESTBLOCK}}		{{TAG\|ML_ESTBLOCK}}
	{{TAG\|ML_IERR}}		{{TAG\|ML_IERR}}