mirror of https://gitlab.com/QEF/q-e.git
374 lines
13 KiB
Plaintext
374 lines
13 KiB
Plaintext
Fixed in version 3.1.1:
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* Methfessel-Paxton broadening was hardcoded in the calculation of
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the electron-phonon coefficients (ngauss1=1 in PH/elphon.f90).
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There is no good reason to use this instead of simple gaussian
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(ngauss1=0), which, moreover, guarantees positive definite results.
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Fixed in version 3.1:
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* various problems in stress calculation, both in PW and in CP
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* in phonon dispersion calculation, the threshold for diagonalization
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was not always what was expected to be. Minor numerical differences
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could result.
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* the new algorithm for electron-phonon calculation removes a serious
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bug in the old algorithm, present in v.2.1 to 3 included: when
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electron-phonon coefficients were calculated together with the
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dynamical matrix, the symmetrization of coeffcients was incorrect.
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Results from separate calculations were correct.
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Fixed in version 3.0:
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* latgen.f90 : case ibrav=13 bad
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* kpoints.f : case ibrav=5 bad
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Fixed in version 2.1.5:
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* bad forces and stresses with LDA+U in spin-unpolarised case
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* bad printout of Lowdin charges in projwfc
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* FPMD had a problem with some types of UPF PPs
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Fixed in version 2.1.4:
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* Incorrect initial guess for occupancies in LDA+U (init_ns)
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* bogus error in postprocessing with local pseudopotentials only
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* several errors in third-order energy derivatives (D3/)
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* checks on several unimplemented cases were missing
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Fixed in version 2.1.3:
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* case ibrav=0 in CPV was not properly working
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* forces in CP with core corrections were wrong
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(reported by Giacomo Saielli)
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* damped variable-cell dynamics in PWscf was not working properly
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* lambda.x could yield NaN's on negative frequencies
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* option "write_save" was not working in parallel
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* diagonalization of (0,0) matrix in init_paw_1
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* out-of-bound error in readnewvan.f90 fixed
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* FPMD: bug with UPF PP when betas are not ordered as l=0,1,2,...
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* Possible out-of-bound error with US PP in some cases
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* Martins-Troullier norm-conserving PP generation had a small
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error when rcloc > rcut(l)
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* the default for relativistic vs nonrelativistic calculation
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in the atomic code was the opposite of what was intended
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* electron-phonon calculation was not working properly if called
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after a restart
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* Parallel execution on local filesystems (i.e. not visible to all
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processors) could hang due to a bad check in charge extrapolation
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* When imposing hermiticity in matdyn.x and dynmat.x codes in pwtools
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routine dyndiag was actually computing the complex conjugate of
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the dynamical matrix. Eigenvectors were therefore wrong, while
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eigenvalues were fine. (thanks to Nicolas Mounet)
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Fixed in version 2.1.2:
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* The phonon code was yielding incorrect results when 4-dimensional
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irreps were present (i.e. A point in graphite) and ultrasoft PP used
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(reported by Nicolas Mounet)
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* in some cases ld1 was writing a bad UPF file
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* in some cases the charge density was not conserved during
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the charge mixing
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* various problems with potential extrapolation in neb and smd
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* variable-cell dynamics and optimization was not working in parallel
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* Berry phase calculation in parallel should have been disabled
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* bug in readfile_config when restarting without a "*.save" file
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* crash in pw2casino due to bad call to v_of_rho
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Fixed in version 2.1.1:
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* memory leak in Raman code
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* disproportionate memory requirement in phonon code with USPP
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* dangerous calls to read_restart_tetra and write_restart_tetra
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when restarting with no allocated tetrahedra
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* vc-relax was not working
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* projwfc failed with lda+U
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* incorrect automatic generation of k-points in the non colinear case:
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inversion symmetry is not always present because of the presence of
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a magnetic field in the Hamiltonian
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* electron-phonon calculation was not working if called directly
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after a phonon calculation
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* PWCOND + FFTW + parallel execution = not good
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* cell minimization with steepest descent was not working (CP/FPMD)
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* various Alpha, IBM, SGI, SUN, PGI compilation problems
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Fixed in version 2.1:
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* various T3E compilation problems
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* cpmd2upf was yielding incorrect DFT if converting BLYP PPs
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* some variables not properly written and read in restart file
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* The value of gamma_only was not correctly set when restarting or
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reading from file with option __NEW_PUNCH enabled
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* Incorrect calculation of eloc in pw2casino
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* Two serious bugs in the local-TF screening :
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possible occurrence of division by zero (present since v1.2),
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wrong mixing of spin polarized systems
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* cpmd2upf failed with some files due to bad check
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* Intel compiler v.8: wavefunction files four times bigger than needed
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* compilation problems on some version of SGI compiler
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* non-collinear code was not working with insulators and nbnd > nelec/2
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* multiple writes to file in parallel execution when calculating
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electron-phonon coefficients
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* various bugs in LBFGS
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* NEB + LDA+U = crash
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* compilation problems with __NEW_PUNCH
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* planar average crashed if used with a cubic system
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* Gamma-only phonon code not working for Raman calculations
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in some cases
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* yet another bug in phonon and k-point parallelization when
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reading namelist (phq_readin)
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* options startingwfc and startingpot were ignored if restarting
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from a previous calculation
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* pw2casino interface didn't work properly in spin-polarized case
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and didn't use variable "outdir"
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* minor bug in pwtools/pwo2xsf.sh
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* serious bug in the path interpolator
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* phonon, post_processing, various other auxiliary codes were
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not working with k-point parallelization (pools) due to
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double call to init_pool
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Fixed in version 2.0 :
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* wrong results when running Berry-phase calculation in parallel execution:
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it was not implemented but no warning was issued
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* variable-cell code was subject to overflow and floating-point errors
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* phonon + nosym=.true. was not properly done
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* out-of-bound error in Berry Phase calculation
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* out-of-bound errors in phonon if 4-dimensional irreps were present
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(also d3.x was not working properly in this case)
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* Berry-phase calculation had problems in low-symmetry cases
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* phonon with k-point parallelization (pools) was yielding wrong
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results in some cases (since v. 1.2 included)
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* upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess
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* PW/input.f90: lattice parameter a converted to wrong units if input
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is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:)
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* Wrong coordinates written if atomic_positions='crystal'
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(thanks to Francois Willaime)
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Fixed in version 1.3.0 :
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* PH/elphon.f90 : el-ph calculation in the US case was not correctly
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working in v.1.2.0 (it was not implemented in previous versions).
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An US term in the calculation of deltaV * psi_v was missing.
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Fixed by M. Wierzbowska and SdG
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* various problems caused by too short file names fixed:
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file and directory names up to 80 characters are allowed
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(thanks to Serguei Patchkovskii and others)
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* LAPACK routines DSYTRF and DYSTRI require some character arguments
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(like 'U', 'L'). While most LAPACK implementations accept both
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lowercase and uppercase arguments, the standard is uppercase only.
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Various anomalies in self-consistency were caused by lowercase
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arguments.
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* Incorrect Make.pc_abs fixed
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* PGI compiler v.3.3-2 on Linux: PP/chdens.x coredump fixed
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* various T3E glitches in v.1.2.0 fixed
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* PP/work_functions.f90 : STM maps did not work in version 1.2.0
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(undefined variable lscf was used, call to sum_band no longer needed)
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* PP/projwave.f90: symmetrization of projected dos was incorrectly
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performed using d1,d2,or d3 instead of their transponse.
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(affects all previous versions)
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* PW/new_ns.f90: symmetrization of occupation matrix ns needed for LDA+U
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calculations used incorrectly d2 matrices instead of their transponse.
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Thanks to Lixin He for finding out the problem and the solution.
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(affects all previous versions)
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Fixed in version 1.2.0 (f90) :
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* dynmat.f90: out-of-bound error fixed
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* pplib/chdens.F90, pplib/projwave.F90 : compilation problems
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for alpha (found by Giovanni Cantele)
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* postprocessing routines: problems with unallocate pointers
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passed to subroutine plot_io fixed (found by various people)
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* postprocessing with ibrav=0 was not working properly
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* rather serious bug in cinitcgg (used by conjugate-gradient
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diagonalization) could produce mysterious crashes. The bug
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appeared in version 1.1.1.
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* pplib/dos.f90 was not plotting the expected energy window
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* pplib/chdens.F90, pplib/average.F90 : wrong call to setv
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could cause an out-of-bound error
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Fixed in version 1.1.2 (f90) :
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* a check on the number of arguments to command line in parallel
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execution was added - Intel compiler crashes if attempting to
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read a nonexistent argument
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* tmp_dir was incorrectly truncated to 35 characters in
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parallel execution
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* variable "kfac" was not deallocated in stres_knl. A crash in
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variable-cell MD could result.
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* an inconsistent check between the calling program (gen_us_dj)
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and the routine calculating j_l(r) (sph_bes) could result in
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error stop when calculating stress or dielectric properties
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* errors at file close in pw.x and phonon.x in some cases
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* tetrahedra work for parallel execution
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(ltetra is now distributed in bcast_input)
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* fixed some problems in automatic dependencies (Giovanni Cantele)
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Fixed in version 1.1.1 (f90) and 1.0.3 (f77) :
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* LSDA calculations need either gaussian broadening or tetrahedra
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but no input check was performed
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* restarting from a run interrupted at the end of self-consistency
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yielded wrong forces
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* projwave.F (projection over atomic functions) was not working
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with atoms having semicore states (found by Seungwu Han)
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* stm.F : option stm_wfc_matching was not working properly
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if symmetry was present (no symmetrization was performed)
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* dynmat.x : displacement patterns in "molden" format were
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incorrectly divided by the square root of atomic masses
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* d3: misc. problems in parallel execution fixed
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Fixed in version 1.1.0 (f90) and 1.0.2 (f77) :
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* an inconsistency in the indexing of pseudopotential arrays could
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yield bad dielectric tensors and effective charges if atoms where
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not listed as first all atoms of type 1, then all atoms of type 2,
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and so on (found by Nathalie Vast)
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* phonon with ibrav=0 was not working (info on symm_type was lost:
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found by Michele Lazzeri)
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* the generation of the two random matrices needed in the calculation
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of third order derivatives was incorrect because the random seed
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was not reset. This produced crazy results for q<>0 calculations.
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* the check on existence of tmp_dir did not work properly on
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Compaq (formerly Dec) alphas (thanks to Guido Roma and Alberto
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Debernardi).
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* a system containing local pseudopotentials only (i.e. H)
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produced a segmentation fault error
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* getenv was incorrectly called on PC's using Absoft compiler:
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the default pseudopotential directory was incorrect
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* out-of-bound bug in pplib/dosg.f fixed. It could have caused
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mysterious crashes or weird results in DOS calculations using
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gaussian broadening. Thanks to Gun-Do Lee for fixing the bug.
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* a missing initialization to zero in gen_us_dy.F could have
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yielded a wrong stress in some cases
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* phonons in an insulator did not work if more bands (nbnd)
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were specified than filled valence band only
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* electron-phonon calculation was incorrect if nonlocal PPs
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were used (that is, almost always)
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* Real space term in third order derivative of ewald energy
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was missing (not exactly a bug, but introduced a small error
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that could be not negligible in some cases)
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* bad call in dynmat.f corrected
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* compilation problems for PC clusters fixed (thanks to Nicola Marzari)
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Fixed in version 1.0.1:
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* recovering from a previous run in pw.x did not work on PC's
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* recovering from a previous run in pw.x did not work for stress
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calculation
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* poolrecover did not compile on some machines (thanks to Eric Wu)
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* PC with absoft compiler (and maybe other cases as well):
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bad type conversions for REAL and CMPLX resulted in poor
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convergence in some test cases. DCMPLX, DREAL used instead.
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* Asymptotic high- and low-density formulae used in PW91 and PBE
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unpolarized functionals gave a small but not negligible error,
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leading to bad convergence of structural optimization
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