diff --git a/Doc/CREDITS b/Doc/CREDITS index 492b66c9d..1c9fc1812 100644 --- a/Doc/CREDITS +++ b/Doc/CREDITS @@ -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. diff --git a/Doc/INPUT_PW b/Doc/INPUT_PW index 2540a6481..86bf97f69 100644 --- a/Doc/INPUT_PW +++ b/Doc/INPUT_PW @@ -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 diff --git a/Doc/users-guide.tex b/Doc/users-guide.tex index e3e3352b9..b4fb7a6e3 100644 --- a/Doc/users-guide.tex +++ b/Doc/users-guide.tex @@ -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: