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Documentation update. PLEASE CHECK IF THE CHANGES TO THE SPIN-POLARIZED 

CASES ARE CORRECT. What is the difference between "multiplicity"
and "tot_magnetization", by the way ?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3081 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2006-05-05 09:03:24 +00:00
parent 3d7a49afeb
commit 095d698e4c
3 changed files with 48 additions and 22 deletions
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10
Doc/CREDITS
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@ -29,7 +29,6 @@ The web site for PWSCF and related codes is: http://www.pwscf.org/
The CP code is based on the original code written by
Roberto Car and Michele Parrinello.
CP was developed by Alfredo Pasquarello (IRRMA, Lausanne), Kari
Laasonen (Oulu), Andrea Trave (LLNL), Roberto Car (Princeton),
Nicola Marzari (MIT), Paolo Giannozzi, and others.
@ -47,6 +46,13 @@ the original code by Paolo Giannozzi.
The input/output toolkit "iotk" (http://www.s3.infm.it/iotk)
was written by Giovanni Bussi (S3 Modena).
The calculation of the finite (imaginary) frequency molecular
polarizability using the approximated Thomas-Fermi + von Weizaecker
scheme was contributed by Huy-Viet Nguyen (Sissa),
The BlueGene porting was done by Costas Bekas and Alessandro Curioni
(IBM Zurich).
A list of further contributors includes:
Dario Alfe', Francesco Antoniella, Mauro Boero, Nicola Bonini,
Claudia Bungaro, Paolo Cazzato, Davide Ceresoli, Gabriele Cipriani,
@ -54,7 +60,7 @@ Matteo Cococcioni, Cesar Da Silva, Alberto Debernardi, Gernot Deinzer,
Oswaldo Dieguez, Andrea Ferretti, Ralph Gebauer, Martin Hilgeman,
Eyvaz Isaev, Yosuke Kanai, Axel Kohlmeyer, Konstantin Kudin,
Michele Lazzeri, Sergey Lisenkov, Kurt Maeder, Francesco Mauri,
Nicolas Mounet, Huy-Viet Nguyen, Pasquale Pavone, Mickael Profeta, Guido Roma,
Nicolas Mounet, Pasquale Pavone, Mickael Profeta, Guido Roma,
Manu Sharma, Alexander Smogunov, Kurt Stokbro, Pascal Thibaudeau,
Antonio Tilocca, Paolo Umari, Renata Wentzcovitch, Malgorzata Wierzbowska,
Xiaofei Wang, Yudong Wu, and let us apologize to everybody we have forgotten.

57
Doc/INPUT_PW
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@ -267,16 +267,6 @@ nosym LOGICAL ( default = .FALSE. )
of the lattice. Use with care in low-symmetry large cells
if you cannot afford a k-point grid with the correct symmetry.
starting_magnetization(i)
REAL
starting spin polarization (values between -1 and 1)
on atomic type 'i' in a lsda calculation. Breaks the
symmetry and provides a starting point for self-consistency.
The default value is zero, BUT a value MUST be specified for
AT LEAST one atomic type in spin polarized calculations.
If zero starting magnetization is specified, zero final
magnetization will be obtained.
occupations CHARACTER
'smearing': gaussian smearing for metals
requires a value for degauss
@ -305,17 +295,45 @@ smearing CHARACTER
'fermi-dirac', 'f-d', 'fd':
smearing with Fermi-Dirac function
nelup, neldw REAL
number of spin-up and spin-down electrons, respectively
The sum must yield nelec that must also be specified
explicitly in this case.
nspin INTEGER
nspin = 1 : non-polarized calculation (default)
nspin = 2 : spin-polarized calculation
nspin = 2 : spin-polarized calculation, LSDA
(magnetization along z axis)
nspin = 4 : spin-polarized calculation, noncolinear
(magnetization in generic direction)
DO NOT specify nspin in this case;
specify "noncolin=.TRUE." instead
noncolin LOGICAL
if .true. the program will perform a noncollinear calculation.
DEFAULT: .false.
starting_magnetization(i)
REAL
starting spin polarization (values between -1 and 1)
on atomic type 'i' in a spin-polarized calculation.
Breaks the symmetry and provides a starting point for
self-consistency. The default value is zero, BUT a value
MUST be specified for AT LEAST one atomic type in spin
polarized calculations. Note that if start from zero
initial magnetization, you will get zero final magnetization
in any case. If you desire to start from an antiferromagnetic
state, you may need to define two different atomic species
corresponding to sublattices of the same atomic type.
If you fix the magnetization with "nelup/neldw" or with
"multiplicity" or with "tot_magnetization", you should
not specify starting_magnetization
nelup, neldw REAL
number of spin-up and spin-down electrons, respectively
Note that this fixes the final value of the magnetization.
The sum must yield nelec that must also be specified
explicitly in this case. Not valid for spin-unpolarized
or noncolinear calculations, only for LSDA. Obsolescent.
multiplicity INTEGER ( default = 0 [unspecified] )
spin multiplicity (2s+1). 1 is singlet, 2 for doublet etc.
Note that this fixes the final value of the magnetization.
if unspecified or a non-zero value is specified in nelup/neldw
then multiplicity variable is ignored.
@ -399,17 +417,16 @@ eamp REAL ( default = 0.001 a.u. )
Amplitude of the electric field (in a.u.)
( 1 a.u. = 51.44 10^10 V/m )
noncolin LOGICAL
if .true. the program will perform a noncollinear calculation.
DEFAULT: .false.
angle1(i) REAL
The angle expressed in degrees between the initial
magnetization and the z-axis. I runs over the atom types.
magnetization and the z-axis. For noncolinear calculations
only. I runs over the atom types.
angle2(i) REAL
The angle expressed in degrees between the projection
of the initial magnetization on x-y plane and the x-axis.
For noncolinear calculations only.
constrained_magnetization CHARACTER ( defalt = 'none' )
Used to perform constrained calculations in magnetic systems

3
Doc/users-guide.tex
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@ -195,6 +195,9 @@ The calculation of the finite (imaginary) frequency molecular
polarizability using the approximated Thomas-Fermi + von Weiz\"acker
scheme was contributed by Huy-Viet Nguyen (Sissa),
The BlueGene porting was done by Costas Bekas and Alessandro Curioni
(IBM Zurich).
\hyphenation{fran-ce-sco}
\hyphenation{ce-re-so-li}
An alphabetical list of further contributors includes: