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New in 4.3 version:
* CP only, experimental: parallelization over Kohn-Sham states
* Dispersion interactions (van der Waals) with nonlocal functional
* Additions to projwfc: k-resolved DOS, LDOS integrated in selected
real-space regions
* Constant-volume variable-cell optimization
* Non-colinear and spin-orbit PAW
* Penalty functional technique in DFT+U calculations (CP only)
Incompatible changes in 4.3 version:
* pw.x no longer performs NEB calculations. NEB is now computed
by a separate code, NEB/neb.x . NEB-specific variables are no longer
read by pw.x; they are read by neb.x after all pw.x variables
* NEB for cp.x no longer available
* iq1,iq2,iq3 removed from input in ph.x; use start_q, last_q instead
* Several global variables having the same meaning and different names
in CP and in all the other codes (PW) have been given a common name.
Calls to fft also harmonized to the CP interface fwfft/invfft:
Old (CP) New (PW) Old (PW) New (CP)
nnr/nnrx nrxx nrx[123] nr[123]x
nnrs/nnrsx nrxxs nrx[123]s nr[123]sx
ngml ngl ig[123] mill (replaces mill_l)
ngmt ngm_g
ngs ngms cft3/cft3s fwfft/invfft
ngst ngms_g
g gg
gx g
gcuts gcutms
ecutp ecutrho
ecutw ecutwfc
gzero/ng0 gstart
np, nm nl, nlm
nps, nms nls, nlsm
Fixed in 4.3 version:
* CP: Input external pressure is in KBar and not in GPa like it was
formerly in CP. Input value for variable "press" in cell namelist
should be given in KBar as stated in the documentation!
* CP: incorrect stress calculated in the spin-polarized case
* CP: memory leak in LDA+U calculations
* CPPP: spurious line in all versions since 4.2 was causing an error
* PW: LSDA + Gamma tricks + task groups = not working.
Also: pw.x -ntg 1 was activating task groups (harmless)
* 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: tetraheadr+noncolinear 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.
* PH: electron-phonon data file for q2r.x was not properly written in
some cases (-q not in the star of q). Also: questionable syntax
for formats in lambda.f90 was not accepted by gfortran
* D3: k-point parallelization fixed again
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
* 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
* In at least some cases, cpmd2upf.x was yielding incorrect PPs
* support for MKL incomplete (only in packaged version, not in cvs)
* glitch in pw2wannier if / missing at the end of outdir
* 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
* 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
symmetry operations that leave q unchanged.
* plot_io.f90: for large celldm(1), there was no space between ibrav
and celldm. Courtesy of E. Li.
* A problem in projwfc in the spin-orbit case introduced in version 4.1.3.
Courtesy of R. Mazzarello.
New in version 4.2:
* Removal of duplicated and unused routines
* Major reorganization of the distribution itself:
external packages no longer in the repository
* New package GWW for GW calculations with Wannier functions
* Grid parallelization for the phonon code, code cleanup
* Better OpenMP+MPI parallelization
* Real-space PP non-local projectors (experimental)
* Martyna-Tuckerman algorithm for isolated systems
* Better q=>0 limit for Exact-Exchange calculations
* HSE functional
* Bug fixes and output cleanup for cp.x autopilot
* Parallel symmetrization in G-space
Fixed in version 4.2:
* A few occurrences of uninitialized variables and of incorrect INTENT
* The value of DFT set in input (instead of DFT read from PP files) was
ignored by all codes using the data file (phonon, postprocessing, etc)
* PW: glitches in restart (now it works also with exact exchange)
* D3: real-space contribution to the Ewald term was incorrect, since the
initial release. Since such term is usually very small, the error was
also very small. Also: preconditioning was not properly implemented,
causing unnecessary slow convergence
Incompatible changes in version 4.2:
* changed defaults:
startingwfc='atomic+random' in pw.x (instead of 'atomic')
* calculations 'fpmd', 'fpmd-neb' removed from CP: use 'cp' or 'neb'
instead
* calculation 'metadyn' and related variables removed from PW and CP:
use the "plumed" plugin for QE to perform metadynamics calculations
* nelec, nelup, neldw, multiplicity variables removed from input:
use tot_charge and tot_magnetization instead
* calculation of empty Kohn-Sham states, and related variables, removed
from cp.x: use option disk_io='high' in cp.x to save the charge density,
read the charge density so produced with pw.x, specifying option
"calculation='nscf'" or "calculation='bands'"
* "xc_type" input variable in cp.x replaced by "input_dft" (as in pw.x)
* ortho_para variable removed from input (CP); diagonalization='cg-serial',
'david-serial', 'david-para', 'david-distpara', removed as well
Use command-line option "-ndiag N" or "-northo N" to select how
many processors to use for linar-algebra (orthonormalization or
subspace diagonalization) parallelization. Note that the default value
for ndiag/northo has changed as well: 1 if ScaLAPACK is not compiled,
Nproc/2 if Scalapack is compiled
* "stm_wfc_matching" removed from pp.x
Fixed in version 4.1.3:
* CP: electric enthalpy wasn't working properly with spin polarization
* PWCOND: Bug fix in automatic generation of 2D k-points
* bug in PAW negatively affected convergence (but not the results)
* possible out-of-bound errors in divide_class and divide_class_so
* non initialized variables in PAW charge density plotting
Fixed in version 4.1.2:
* fixed nonstandard C construct in memstat.c that picky compilers didn't like
* PBEsol keyword wasn't properly recognized
* call to invsym with overlapping input and output matrix could
result in bogus error message
* cp.x: update of dt with autopilot wasn't working
* for some magnetic point groups, having rotation+time reversal
symmetries, the k-point reduction was not correctly done
* wavefunctions for extrapolation written to wfcdir and not to outdir
* Some constraints were not working in solids, due to an incorrect
estimate of the maximum possible distance between two atoms
* Parallel execution of D3 wasn't working in at least some cases
(e.g. with k-point parallelization) since a long time
* restart of phonon code with PAW wasn't working
Fixed in version 4.1.1:
* newly added DFT-D wasn't working properly with k-point parallelization
* Gamma-only phonon code wasn't working any longer if pseudopotentials
with nonlinear core correction were used
* Check of lspinorb flag consistency between left/right lead and
scattering region in pwcond.x was not working properly; wrong
print-out of E-Ef when Nchannels=0 also fixed.
* Check on convergence of variable-cell damped dynamics was not
working as expected in the presence of constraints
* Velocity rescaling in CP was not working, and it was performed
also if not required when ion velocities were set to 'random'
* ESPRESSO_TMPDIR is caught by gipaw.x as well
* Phonon calculation could not be performed with only local PPs
* Small error in the definition of the saw-tooth potential for slab
calculations with E-field: the "physical" dimensions of the R-space
grid are nr1,nr2,nr3 NOT nrx1,nrx2,nrx3
* Misc compilation problem for: gfortran v.4.1 (casino2upf),
pathscale 3.2 (mp_base), xlf 12.1 (buggy compilation of iotk)
* Possible memory leak in PW/update_pot.f90
* Spin-polarized calculations in CPV had a bug since v.4.1 when using
parallel distributed diagonalization ("ortho" group)
* FFT glitches: Nec SX routines were not properly called,
OpenMP was not compatible with all FFTs
* augmentation charges in real space (tqr=.true.) and k-point
parallelization (pools) was not working due to bogus check
* fhi2upf.x : fixed segmentation fault in some cases with ifort
* OLYP XC functional was incorrectly flagged as Meta-GGA
(courtesy of Latevi Max Lawson Daku)
* Minor corrections and extensions to the documentation
New in version 4.1:
* New exchange-correlation functionals:
PBEsol and WC (courtesy of Willam Parker, Ohio State U.)
LDA with finite-size corrections (Kwee, Zhang, Krakauer,
courtesy of Ester Sola and Dario Alfe)
* Dispersion calculation with DFT-D (Grimme)
* mixed openMP-MPI parallelization (very experimental)
Fixed in version 4.1:
* the sum of all nuclear forces is no longer forced to zero in
Car-Parrinello dynamics. Forcing them to zero was not completely
correct -- only the sum of nuclear plus "electronic" forces should
be exactly zero -- and was causing loss of ergodicity in some cases.
* symmetry analysis for spin-orbit case: a few signs in the character
tables of C_3 and S_6 have been changed so that they agree with the
Koster-Dimmock-Wheeler-Statz tables.
* a problem in the plotting routine plotband.f90 could yield wrong
band plots even when the symmetry classification was correct.
* serious bug in plotting code pp.x: all plots requiring Fourier space
interpolation, i.e.: 1d, 2d, user-supplied 3d grid, spherical average,
were yielding incorrect results if performed on data produced by pw.x
(and cp.x) using Gamma-only option. Workaround introduced, but it works
(around) only if the desired data is first saved to file, then plotted.
* stop_run was not properly deleting files in the case of path calculations
* Coulomb pseudopotentials in UPF v.2 format were not working
(courtesy of Andrea Ferretti)
* electron-phonon calculation on a uniform grid of q-points +
Delta Vscf and dynamical matrices read from file should be fine now:
the Delta Vscf saved to file are no longer overwritten at each q-point.
Also: the xml file written by pw.x is no longer overwritten by ph.x.
* nasty problem with C routines receiving fortran strings as arguments.
The way it was done may lead to stack corruption and all kinds of
unexpected and mysterious problems under some circumstances.
Now fortran strings are converted to integer arrays, that can be
safely passed to C, and converted back in Modules/wrappers.f90
* USPP generated with ld1.x may have been incorrectly written to
UPF format v.2 in all 4.0.x versions . The error may have been
small enough to go unnoticed but may be not negligible. All USPP
in UPF format tagged as version 2.0.0 should be regenerated.
Fixed in version 4.0.5:
* option calwf=1 (CPV with Wannier functions) was not working
* 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
* 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).
All relax calculation in non-orthorhombic cells, and all calculations
with option tefield and edir/=3, were completely wrong. Non-relax
calculation in the same cathegory were correct, apart from a constant,
but system-dependent, addictive factor in total energy.
* generation of supercells in matdyn was not working (since a long time)
* PWCOND: two more small bug fixed (in CVS since june)
Fixed in version 4.0.4:
* Structural optimization with external sawtooth potential was not
working correctly (electric field disappeared after first run).
All versions after october 2005 affected.
* problem in FFTW v.3 driver in parallel execution (Davide)
* option maxirr disabled
* memory leak in pw_readfile in parallel
* the phonon code was not working when wf_collect=.true. and
either ldisp=.true. or lnscf=.true.
* incorrect make.sys produced by configure on some IBM machines
* rigid.f90: the fix introduced in v. 4.0.1 to improve convergence
wasn't really correct
Fixed in version 4.0.3:
* CPV: array qv allocated in newd wasn't deallocated in all cases,
leading to either a crash or a memory leak (Ralph)
* Task groups bug fix: array tg_rho was not cleared at every k point cycle.
This was causing problems with some combinations of "-npool" and "-ntg".
* PWCOND: a bug with some array bounds fixed (A. Smogunov)
* Problem with the generation of the atomic wavefunctions in the
projwfc code when a scalar relativistic PP is used with lspinorb=.true.
* Bug fix in symmetry analysis for the case S_6 (reported by Marino
Vetuschi Zuccolini) and also in: S_4, T_h, C_3h, C_4h, C_6h.
Fixed in version 4.0.2:
* Nuclear masses not correctly displayed for variable-cell calculations
* Probably all results for EFG (electric field gradients) were wrong,
due to an incorrect multiplication of "r" with "alat" inside a loop
(should have been outside: routine PW/ewald_dipole.f90)
* Calculation with fixed magnetization and nspin=2 (using 2 fermi
levels) was not working in v. 4.0.1
* non linear core correction was not detected in FPMD run
* effective charges + US PP + spin-orbit not correct in noncubic cases.
* symm_type was not properly set by pw_restart (used in various
post-processing including phonons) when using free lattice
(ibrav=0) and symm_type=hexagonal.
* CP: conjugate gradient had a bug in some cases of parallel
execution. Also: default max number of iterations was not
what was promised in the documentation (100)
* phonon: alpha_pv depended on the number of unoccupied bands
in insulators (harmless).
* fpmd was using wrong forces propagate cell variables in
variable-cell calculations. Also: interpolation tables
were a little bit too small for variable cell simulation
(not really a bug but it could be annoying)
* Minor glitch in configure for pathscale compiler. Note that
in the machine that has been tested, compilation of iotk
fails for mysterious reasons if CPP = pathcc -E, while it
works with CPP = /lib/cpp -P --traditional
Fixed in version 4.0.1:
* Some scripts used in tests/ and in examples were not
posix-compliant and could fail in some cases
* In cg calculations with cp, the case of no spin multiplicity
(i.e. nspin=1) with odd number of bands was yielding an error
"c second dimension too small"
* rigid.f90: sum over G-space in long-range term, used in q2r.x
and matdyn.x, wasn't really converged for sufficiently large cells
* too many automatic arrays in "set_asr" called in matdyn.f90,
causing a mysterious crash for systems larger than a few atoms
* incorrect call to "sgama" in matdyn.f90 could lead to failures
with strange messages when calculating phonon DOS
* c_mkdir is explicitly defined as integer*4 in order to prevent
problems in 64-bit machines with default 64-bit integers
* PP/chdens.f90: incorrect orthogonality test for axis
* GIPAW: 10^3 factor missing in conversion
* GIPAW: paw_recon[]%paw_betar[] was not initialised and caused NaN's
with IBM compilers. Courtesy of Christos Gougoussis (IMPMC, Paris).
* Minor glitches in PWgui
* cppp.x was not working in v.4.0
* Workaround for bluegene weirdness extended to complex hamiltonians
* PP/projwfc.f90: Problems with file names in systems > 1000 atoms
* Workaround for ATLAS bug causing random crashes
* Minor bug in helpdoc: adding syntaxFlush to linecard
* Incorrect dimensions in PW/local.f90 (courtesy of Zhiping)
Fixed in version 4.0:
* Unpredictable results when the output from a spin-polarized CP
calculation was used for post-processing. This was due to an
incorrect treatment of the case where the number of up and down
states are not the same. There was also an inconsistency in the
treatment of the number of up and down electrons, that can be in
principle real, unlike the number of states that is integer
* In MD calculations with PWscf, there was the possibility of an
out-of-bound error, with unpredictable consequences, including
in at least one case hanging of parallel jobs
* Due to a bad dimensioning of variable hubbard_l, DFT+U results could
be wrong if atomic type N with U term has N > L=maximum hubbard L
* a few symmetries were confusing the symmetry finder
* serious bugs in Berry's phase calculation. It affected only the US
case and only some terms, so the error was small but not negligible.
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
* mix_rho was not working properly for lsda with data saved to file
and double grid
Fixed in version 3.2.1-3.2.3:
* CP in parallel execution had a serious bug if the third dimension
of FFT arrays (nr3x/nr3sx) was not the same as FFT order (nr3/nr3s)
* restart of pw.x in parallel could go bananas under some not-so-unusual
circumstances, due to bad setting of a variable
* various phonon glitches: pools and lsda, pools and dispersions,
option lnscf, were not working
* incorrect exchange-correlation contribution to the electro-optical
coefficient
* check for stop condition was unsafe with pools and could hang pw.x
* fixed occupations in parallel: array not allocated on all processors
* Yet another problem of poor accuracy of routines calculating spherical
bessel functions - harmless except in some cases of pseudopotential
generation
* DOS EOF characters present in some files could cause trouble
during installation
* restart in phonon calculations was not always properly working
* possible divide-by-zero error in dV_xc/dz (spin polarized case)
* gamma_gamma symmetry was not working for open-shell molecules
* T_h group not correctly identified in postprocessing
* missing initialization of rho could lead to serious trouble
if the physical and true dimensions of FFT grid did not coincide
* Ewald real-space term could have been incorrectly calculated
if an atom was far away from the unit cell
* Some variables were used before they were initialized - this could
lead to crashes or unpredictable behaviour on some machines
* lattice parameters a,b,c,cosab,cosac,cosbc were not properly
copied to the celldm in the case of triclinic lattice
Fixed in version 3.2:
* In same cases the energy under an external sawtooth potential
simulating an electric field was not correct
* Case ibrav=13 fixed for good this time!!!
* Bug in PH/clinear.f90 for cells having nr1 /= nr2 may have
affected new electron-phonon algorithm
* Poor accuracy of routines calculating spherical bessel functions
for high l and small q - harmless except in very special cases
* LDA+U with variable-cell dynamics/relaxation was wrong due to
missing rescaling of the integrals of atomic wavefunctions.
This bug has been present since at least 3.0
* Parallel subspace diagonalization could occasionally fail;
replaced by a new algorithm that is much more stable
* Restart problems in parallel run for two cases:
1) with pools, 2) with local filesystems
Fixed in version 3.1.1:
* Methfessel-Paxton broadening was hardcoded in the calculation of
the electron-phonon coefficients (ngauss1=1 in PH/elphon.f90).
There is no good reason to use this instead of simple gaussian
(ngauss1=0), which, moreover, guarantees positive definite results.
Fixed in version 3.1:
* various problems in stress calculation, both in PW and in CP
* in phonon dispersion calculation, the threshold for diagonalization
was not always what was expected to be. Minor numerical differences
could result.
* the new algorithm for electron-phonon calculation removes a serious
bug in the old algorithm, present in v.2.1 to 3 included: when
electron-phonon coefficients were calculated together with the
dynamical matrix, the symmetrization of coeffcients was incorrect.
Results from separate calculations were correct.
Fixed in version 3.0:
* latgen.f90 : case ibrav=13 bad
* kpoints.f : case ibrav=5 bad
Fixed in version 2.1.5:
* bad forces and stresses with LDA+U in spin-unpolarised case
* bad printout of Lowdin charges in projwfc
* FPMD had a problem with some types of UPF PPs
Fixed in version 2.1.4:
* Incorrect initial guess for occupancies in LDA+U (init_ns)
* bogus error in postprocessing with local pseudopotentials only
* several errors in third-order energy derivatives (D3/)
* checks on several unimplemented cases were missing
Fixed in version 2.1.3:
* case ibrav=0 in CPV was not properly working
* forces in CP with core corrections were wrong
(reported by Giacomo Saielli)
* damped variable-cell dynamics in PWscf was not working properly
* lambda.x could yield NaN's on negative frequencies
* option "write_save" was not working in parallel
* diagonalization of (0,0) matrix in init_paw_1
* out-of-bound error in readnewvan.f90 fixed
* FPMD: bug with UPF PP when betas are not ordered as l=0,1,2,...
* Possible out-of-bound error with US PP in some cases
* Martins-Troullier norm-conserving PP generation had a small
error when rcloc > rcut(l)
* the default for relativistic vs nonrelativistic calculation
in the atomic code was the opposite of what was intended
* electron-phonon calculation was not working properly if called
after a restart
* Parallel execution on local filesystems (i.e. not visible to all
processors) could hang due to a bad check in charge extrapolation
* When imposing hermiticity in matdyn.x and dynmat.x codes in pwtools
routine dyndiag was actually computing the complex conjugate of
the dynamical matrix. Eigenvectors were therefore wrong, while
eigenvalues were fine. (thanks to Nicolas Mounet)
Fixed in version 2.1.2:
* The phonon code was yielding incorrect results when 4-dimensional
irreps were present (i.e. A point in graphite) and ultrasoft PP used
(reported by Nicolas Mounet)
* in some cases ld1 was writing a bad UPF file
* in some cases the charge density was not conserved during
the charge mixing
* various problems with potential extrapolation in neb and smd
* variable-cell dynamics and optimization was not working in parallel
* Berry phase calculation in parallel should have been disabled
* bug in readfile_config when restarting without a "*.save" file
* crash in pw2casino due to bad call to v_of_rho
Fixed in version 2.1.1:
* memory leak in Raman code
* disproportionate memory requirement in phonon code with USPP
* dangerous calls to read_restart_tetra and write_restart_tetra
when restarting with no allocated tetrahedra
* vc-relax was not working
* projwfc failed with lda+U
* incorrect automatic generation of k-points in the non colinear case:
inversion symmetry is not always present because of the presence of
a magnetic field in the Hamiltonian
* electron-phonon calculation was not working if called directly
after a phonon calculation
* PWCOND + FFTW + parallel execution = not good
* cell minimization with steepest descent was not working (CP/FPMD)
* various Alpha, IBM, SGI, SUN, PGI compilation problems
Fixed in version 2.1:
* various T3E compilation problems
* cpmd2upf was yielding incorrect DFT if converting BLYP PPs
* some variables not properly written and read in restart file
* The value of gamma_only was not correctly set when restarting or
reading from file with option __NEW_PUNCH enabled
* Incorrect calculation of eloc in pw2casino
* Two serious bugs in the local-TF screening :
possible occurrence of division by zero (present since v1.2),
wrong mixing of spin polarized systems
* cpmd2upf failed with some files due to bad check
* Intel compiler v.8: wavefunction files four times bigger than needed
* compilation problems on some version of SGI compiler
* non-collinear code was not working with insulators and nbnd > nelec/2
* multiple writes to file in parallel execution when calculating
electron-phonon coefficients
* various bugs in LBFGS
* NEB + LDA+U = crash
* compilation problems with __NEW_PUNCH
* planar average crashed if used with a cubic system
* Gamma-only phonon code not working for Raman calculations
in some cases
* yet another bug in phonon and k-point parallelization when
reading namelist (phq_readin)
* options startingwfc and startingpot were ignored if restarting
from a previous calculation
* pw2casino interface didn't work properly in spin-polarized case
and didn't use variable "outdir"
* minor bug in pwtools/pwo2xsf.sh
* serious bug in the path interpolator
* phonon, post_processing, various other auxiliary codes were
not working with k-point parallelization (pools) due to
double call to init_pool
Fixed in version 2.0 :
* wrong results when running Berry-phase calculation in parallel execution:
it was not implemented but no warning was issued
* variable-cell code was subject to overflow and floating-point errors
* phonon + nosym=.true. was not properly done
* out-of-bound error in Berry Phase calculation
* out-of-bound errors in phonon if 4-dimensional irreps were present
(also d3.x was not working properly in this case)
* Berry-phase calculation had problems in low-symmetry cases
* phonon with k-point parallelization (pools) was yielding wrong
results in some cases (since v. 1.2 included)
* upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
* PW/input.f90: lattice parameter a converted to wrong units if input
is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
* Wrong coordinates written if atomic_positions='crystal'
(thanks to Francois Willaime)
Fixed in version 1.3.0 :
* PH/elphon.f90 : el-ph calculation in the US case was not correctly
working in v.1.2.0 (it was not implemented in previous versions).
An US term in the calculation of deltaV * psi_v was missing.
Fixed by M. Wierzbowska and SdG
* various problems caused by too short file names fixed:
file and directory names up to 80 characters are allowed
(thanks to Serguei Patchkovskii and others)
* LAPACK routines DSYTRF and DYSTRI require some character arguments
(like 'U', 'L'). While most LAPACK implementations accept both
lowercase and uppercase arguments, the standard is uppercase only.
Various anomalies in self-consistency were caused by lowercase
arguments.
* Incorrect Make.pc_abs fixed
* PGI compiler v.3.3-2 on Linux: PP/chdens.x coredump fixed
* various T3E glitches in v.1.2.0 fixed
* PP/work_functions.f90 : STM maps did not work in version 1.2.0
(undefined variable lscf was used, call to sum_band no longer needed)
* PP/projwave.f90: symmetrization of projected dos was incorrectly
performed using d1,d2,or d3 instead of their transponse.
(affects all previous versions)
* PW/new_ns.f90: symmetrization of occupation matrix ns needed for LDA+U
calculations used incorrectly d2 matrices instead of their transponse.
Thanks to Lixin He for finding out the problem and the solution.
(affects all previous versions)
Fixed in version 1.2.0 (f90) :
* dynmat.f90: out-of-bound error fixed
* pplib/chdens.F90, pplib/projwave.F90 : compilation problems
for alpha (found by Giovanni Cantele)
* postprocessing routines: problems with unallocate pointers
passed to subroutine plot_io fixed (found by various people)
* postprocessing with ibrav=0 was not working properly
* rather serious bug in cinitcgg (used by conjugate-gradient
diagonalization) could produce mysterious crashes. The bug
appeared in version 1.1.1.
* pplib/dos.f90 was not plotting the expected energy window
* pplib/chdens.F90, pplib/average.F90 : wrong call to setv
could cause an out-of-bound error
Fixed in version 1.1.2 (f90) :
* a check on the number of arguments to command line in parallel
execution was added - Intel compiler crashes if attempting to
read a nonexistent argument
* tmp_dir was incorrectly truncated to 35 characters in
parallel execution
* variable "kfac" was not deallocated in stres_knl. A crash in
variable-cell MD could result.
* an inconsistent check between the calling program (gen_us_dj)
and the routine calculating j_l(r) (sph_bes) could result in
error stop when calculating stress or dielectric properties
* errors at file close in pw.x and phonon.x in some cases
* tetrahedra work for parallel execution
(ltetra is now distributed in bcast_input)
* fixed some problems in automatic dependencies (Giovanni Cantele)
Fixed in version 1.1.1 (f90) and 1.0.3 (f77) :
* LSDA calculations need either gaussian broadening or tetrahedra
but no input check was performed
* restarting from a run interrupted at the end of self-consistency
yielded wrong forces
* projwave.F (projection over atomic functions) was not working
with atoms having semicore states (found by Seungwu Han)
* stm.F : option stm_wfc_matching was not working properly
if symmetry was present (no symmetrization was performed)
* dynmat.x : displacement patterns in "molden" format were
incorrectly divided by the square root of atomic masses
* d3: misc. problems in parallel execution fixed
Fixed in version 1.1.0 (f90) and 1.0.2 (f77) :
* an inconsistency in the indexing of pseudopotential arrays could
yield bad dielectric tensors and effective charges if atoms where
not listed as first all atoms of type 1, then all atoms of type 2,
and so on (found by Nathalie Vast)
* phonon with ibrav=0 was not working (info on symm_type was lost:
found by Michele Lazzeri)
* the generation of the two random matrices needed in the calculation
of third order derivatives was incorrect because the random seed
was not reset. This produced crazy results for q<>0 calculations.
* the check on existence of tmp_dir did not work properly on
Compaq (formerly Dec) alphas (thanks to Guido Roma and Alberto
Debernardi).
* a system containing local pseudopotentials only (i.e. H)
produced a segmentation fault error
* getenv was incorrectly called on PC's using Absoft compiler:
the default pseudopotential directory was incorrect
* out-of-bound bug in pplib/dosg.f fixed. It could have caused
mysterious crashes or weird results in DOS calculations using
gaussian broadening. Thanks to Gun-Do Lee for fixing the bug.
* a missing initialization to zero in gen_us_dy.F could have
yielded a wrong stress in some cases
* phonons in an insulator did not work if more bands (nbnd)
were specified than filled valence band only
* electron-phonon calculation was incorrect if nonlocal PPs
were used (that is, almost always)
* Real space term in third order derivative of ewald energy
was missing (not exactly a bug, but introduced a small error
that could be not negligible in some cases)
* bad call in dynmat.f corrected
* compilation problems for PC clusters fixed (thanks to Nicola Marzari)
Fixed in version 1.0.1:
* recovering from a previous run in pw.x did not work on PC's
* recovering from a previous run in pw.x did not work for stress
calculation
* poolrecover did not compile on some machines (thanks to Eric Wu)
* PC with absoft compiler (and maybe other cases as well):
bad type conversions for REAL and CMPLX resulted in poor
convergence in some test cases. DCMPLX, DREAL used instead.
* Asymptotic high- and low-density formulae used in PW91 and PBE
unpolarized functionals gave a small but not negligible error,
leading to bad convergence of structural optimization
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