diff --git a/Doc/release-notes b/Doc/release-notes index 00b45cb9d..1af807826 100644 --- a/Doc/release-notes +++ b/Doc/release-notes @@ -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 diff --git a/PW/Doc/INPUT_PW.def b/PW/Doc/INPUT_PW.def index f330d6825..0f4a5a39f 100644 --- a/PW/Doc/INPUT_PW.def +++ b/PW/Doc/INPUT_PW.def @@ -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