scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Some updates to documentation

This commit is contained in:
giannozz 2020-08-26 16:58:31 +02:00
parent a8b095b292
commit d95e368634
2 changed files with 52 additions and 42 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

46
Doc/release-notes
View File

@ -1,12 +1,16 @@
New in dev version:
Fixed in dev version:
* angle1, angle2, starting_magnetization incorrectly written to xml file
* Bug in Hubbard forces and stress for bands parallelization (when nproc_pool>nbnd)
Incompatible changes in dev version:
New in v.6.6:
* vdW-DF3-opt1, vdW-DF3-opt2, and vdW-DF-C6 van der Waals functionals
implemented (T. Thonhauser, supported by NSF Grant No. 1712425)
* More FORD documentation
* Stress for noncolinear case
* Stress for non-collinear case
* QE can be compiled on Windows 10 using PGI v.19.10 Community Edition
configure works, except FoX: use script install/build_fox_with_pgi.sh
* ParO and PPCG iterative diagonalization algorithms
@ -47,7 +51,7 @@ Fixed in v.6.6:
* Fermi energy incorrectly written to xml file in 'bands' calculation
(did not affect results, just Fermi energy position in band plotting)
Also: Fermi energy always written to xml file, also for insulators
* Phonon code in the noncolinear case with magnetization ("domag" case)
* Phonon code in the non-collinear case with magnetization ("domag" case)
now works properly - courtesy Andrea Urru and Andrea Dal Corso.
* Incorrect forces, and slightly inconsistent atomic positions, were
written to xml file for structural optimization and molecular dynamics
@ -63,6 +67,10 @@ Fixed in v.6.6:
the Hubbard channel is "s" (noticed by Jin-Jian Zhou)
Incompatible changes in v.6.6:
* If no starting magnetization is set in a non-collinear or spin-orbit
calculation, the magnetization is set to zero and remains zero.
Previously, the magnetization was zero in practise (although numerical
noise could lead to nonzero values) but was not forced to be zero.
* Default value of parameter "diago_david_ndim" changed to 2:
uses less RAM, execution time sometimes shorter, sometimes longer.
* Grouping of inlc values into ranges for different developments.
@ -97,7 +105,7 @@ New in 6.5 branch:
implemented in dynamics_module (Leonid Kahle, Ngoc Linh Nguyen)
Known problems in 6.5 branch:
* The phonon code in the noncolinear case with the "domag" option does
* The phonon code in the non-collinear case with the "domag" option does
not work properly: there is a problem with time reversal symmmetry.
Such calculation is currently disabled until a fix is found.
@ -191,7 +199,7 @@ Problems fixed in version 6.4 (+ = in qe-6.3-backports as well) :
This produced confusing output and had the potential to break some codes
+ index not correctly initialized in LSDA phonon with core corrections
+ GTH pseudopotentials in analytical form wrongly computed in some cases
+ projwfc.x not working with new xml format in noncolinear/spinorbit case
+ projwfc.x not working with new xml format in non-collinear/spinorbit case
+ Starting with .EXIT file present ("dry run") crashed with new file format
+ Some space groups were missing
+ Random MPI crashes with DFT+U due to small discrepancies between values
@ -469,7 +477,7 @@ Fixed in 6.2 version
* reset_grid wasn't resetting grid properly if k1,k2,k3=0. Thanks to
Giuliana Barbarino (r13462)
* EXX in noncolinear/spin-orbit case wasn't correct (r13453)
* EXX in non-collinear/spin-orbit case wasn't correct (r13453)
* Fixed a small bug in two subroutines only called by Environ (r13451)
@ -584,7 +592,7 @@ Fixed in 6.0 version:
* TDDFPT, PWCOND, GWW: redirection to /dev/null broke Windows executable
(commit 12357)
* PDOS in the noncolinear case was broken by recent changes in indexing
* PDOS in the non-collinear case was broken by recent changes in indexing
(courtesy Mitsuaki Kawamura) (commit (12366)
* Incorrect format (old version) of the dynamical matrix if ibrav=0 in PHCG
(commit 12367,12369) and incorrect format if more than 99 atoms
@ -789,7 +797,7 @@ New in 5.2.0 version:
Fixed in 5.2.0 version:
* PP: projwfc.x wasn't working any longer for noncolinear case without
* PP: projwfc.x wasn't working any longer for non-collinear case without
spin-orbit in 5.1.x versions
* PW: ordering of beta functions incorrect in USPP + hybrid functionals.
* PW: floating-point error could occur in rVV10 functional
@ -830,7 +838,7 @@ Fixed in 5.1.2 version:
to mysterious crashes due to usage of unitialized communicator
* PH: option only_init + US or PAW was not working.
* Minor printout bug: the printed number of symmetries with fractional
translations was sometimes incorrect in the noncollinear magnetic case.
translations was sometimes incorrect in the non-collinear magnetic case.
* * * * *
@ -929,7 +937,7 @@ Incompatible changes in 5.1 version:
Fixed in 5.1 version:
* PWscf: bug in finite electric field in noncolinear case
* PWscf: bug in finite electric field in non-collinear case
* PHonon: G=0 component of the deformation potential at q=0 was incorrect
(the contribution from the average coulomb potential, i.e. the integral
of the Coulomb contribution on the unit cell, was missing). For more
@ -1019,7 +1027,7 @@ Fixed in 5.0.2 version:
New in 5.0.1 version:
* vdW-DF functional and DFT-D extended to CP (experimental)
* PWscf: Noncollinear/spin-orbit Berry Phases (experimental)
* PWscf: Non-Collinear/spin-orbit Berry Phases (experimental)
* New functionals: SOGGA, M06L (courtesy of Yves Ferro),
PBEQ2D (courtesy of Letizia Chiodo)
@ -1067,10 +1075,10 @@ Fixed in 5.0 version:
* A few glitches when the standard input is copied to file
* PW: LDA+U crash in the final step of a vc-relax run, due to a
premature deallocation of a variable
* PW: constraint 'atomic direction' on noncolinear magnetization
* PW: constraint 'atomic direction' on non-collinear magnetization
wasn't working properly
* PW: tetrahedra were not working with magnetic symmetries,
and not yet working in the noncolinear case as well.
and not yet working in the non-collinear case as well.
* Velocity rescaling in variable-cell MD wasn't really working
* Workaround for frequent crashes in PAW with vc-relax
* In some cases spin-polarized HSE was yielding NaN's
@ -1080,7 +1088,7 @@ Fixed in 5.0 version:
previous run was found
* CP + OpenMP without MPI wasn't working with ultrasoft pseudopotentials
* Bug in CASINO to UPF converter
* Bug in k-point generation in the noncollinear case
* Bug in k-point generation in the non-collinear case
* ESM with spin polarization fixed
* Weird problem with irreps in PHonon
* Bug in turbo_lanczos.x . Restarts of polarizations other than ipol=1
@ -1210,8 +1218,8 @@ Fixed in 4.3 version:
* PW: corrected an old bug for Berry's phase finite electric field
calculations with non-orthorhombic simulation cells. Also fixed
an old but minor bug on averaging of Berry phases between strings
* PW: problem with symmetrization in the noncollinear case
* PW: tetrahedra+noncolinear case fixed (courtesy of Yurii Timrov)
* PW: problem with symmetrization in the non-collinear case
* PW: tetrahedra+non-collinear case fixed (courtesy of Yurii Timrov)
* option -D__USE_3D_FFT wasn't working any longer in v.4.2.x
* PP: calculation of ILDOS with USPP wasn't working in v.4.2.x
* PH: elph=.true. and trans=.false. was not working any longer.
@ -1225,7 +1233,7 @@ Fixed in 4.3 version:
Fixed in version 4.2.1:
* CP: problem in electronic forces with OpenMP parallelization
* real-space Q functions (tqr=.true.) not working in noncollinear case
* real-space Q functions (tqr=.true.) not working in non-collinear case
* XC potential in CP was not initialized when condition (rho > 10^(-30))
was not satisfied; this is usually harmless but potentially dangerous
* CP could not read data written from PW in spin-polarized cases
@ -1235,7 +1243,7 @@ Fixed in version 4.2.1:
* linking error when compiling qexml
* misc problems in plotband.f90
* the new G-space symmetrization was not working properly
for the magnetization in the noncollinear case
for the magnetization in the non-collinear case
* CP: incorrect results in parallel execution if the card K_POINTS
was present in input and contained a point different from Gamma
* D3: Fermi energy shift was only symmetrized on the sub-set of the
@ -1410,7 +1418,7 @@ Fixed in version 4.0.5:
* more problems in symmetry analysis in special cases for C_4h and
D_2h symmetry
* various small memory leaks or double allocations in special cases
* problem with effective charges d Force / d E in the noncollinear+NLCC case
* problem with effective charges d Force / d E in the non-collinear+NLCC case
* calculation of ionic dipole, used for calculations with sawtooth
potential, used wrong reference point assuming the field parallel
to z axis (while it can be parallel to any reciprocal basis vector).
@ -1530,7 +1538,7 @@ Fixed in version 4.0:
There were three different bugs, one introduced when the spherical
harmonics were modified in the rest of the code, two that I think
have been there from the beginning.
* various glitches with wf_collect option in the noncollinear case
* various glitches with wf_collect option in the non-collinear case
* mix_rho was not working properly for lsda with data saved to file
and double grid

48
PW/Doc/INPUT_PW.def
View File

@ -723,29 +723,31 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
}
dimension starting_magnetization -start 1 -end ntyp -type REAL {
default { 0 }
info {
Starting spin polarization on atomic type 'i' in a spin
polarized calculation. Values range between -1 (all spins
down for the valence electrons of atom type 'i') to 1
(all spins up). 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, unless you constrain the magnetization
(see @ref tot_magnetization and @ref constrained_magnetization).
Note that if you start from zero initial magnetization, you
will invariably end up in a nonmagnetic (zero magnetization)
state. If you want to start from an antiferromagnetic state,
you may need to define two different atomic species
corresponding to sublattices of the same atomic type.
starting_magnetization is ignored if you are performing a
non-scf calculation, if you are restarting from a previous
run, or restarting from an interrupted run.
If you fix the magnetization with @ref tot_magnetization,
you should not specify starting_magnetization.
In the spin-orbit case starting with zero
polarized (LSDA or noncollinear/spin-orbit) calculation.
Allowed values range between -1 (all spins down for the
valence electrons of atom type 'i') to 1 (all spins up).
If you expect a nonzero magnetization in your ground state,
you MUST either specify a nonzero value for at least one
atomic type, or constrain the magnetization using variable
@ref tot_magnetization for LSDA, @ref constrained_magnetization
for noncollinear/spin-orbit calculations. If you don't,
you will get a nonmagnetic (zero magnetization) state.
In order to perform LSDA calculations for an antiferromagnetic
state, define two different atomic species corresponding to
sublattices of the same atomic type.
NOTE 1: starting_magnetization is ignored in most BUT NOT ALL
cases in non-scf calculations: it is safe to keep the same
values for the scf and subsequent non-scf calculation.
NOTE 2: If you fix the magnetization with
@ref tot_magnetization, do not specify starting_magnetization.
NOTE 3: In the noncollinear/spin-orbit case, starting with zero
starting_magnetization on all atoms imposes time reversal
symmetry. The magnetization is never calculated and
kept zero (the internal variable domag is .FALSE.).
symmetry. The magnetization is never calculated and is
set to zero (the internal variable domag is set to .FALSE.).
}
}
@ -1273,7 +1275,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
In the first iteration of an DFT+U run it overwrites
the m-th eigenvalue of the ns occupation matrix for the
ispin component of atomic species ityp.
For the noncolin case the ispin index runs up to npol.
For the noncollinear case, the ispin index runs up to npol=2
The value lmax is given by the maximum angular momentum
number to which the Hubbard U is applied.
Leave unchanged eigenvalues that are not set.
@ -1463,8 +1465,8 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
where i runs over the cartesian components (or just z
in the collinear case) and itype over the types (1-ntype).
mcons(:,:) array is defined from starting_magnetization,
(and angle1, angle2 in the non-collinear case). lambda is
a real number
(also from angle1, angle2 in the noncollinear case).
lambda is a real number
}
opt -val {'total direction'} {
the angle theta of the total magnetization