
Known problems

This file contains the list of known problems
at the time a version of ABINIT is released.
Note that bugs discovered later than the
release are NOT described here...
(In particular, at the time of release, a particular
 version is not tested already on ALL platforms,
 only on a subset of 5, usually).

The present release 5.7.4 is suitable for production runs on platforms running Linux, with Intel or AMD procs and Linux OS.

0. List of platforms
1. Batteries of tests
2. List of known problems

================================================================
0. Platforms

For version 5.7.4, list closed on 20090524

In v5.7.4 and 5.7.3, installation and successful tests for: 	

seq and paral     Opteron/Linux with Intel Fortran  9.1 compiler (~ABINIT/doc/config/build-examples/amd-intel9.1_chum.ac)
seq and paral     Opteron/Linux with Intel Fortran 10.1 compiler (~ABINIT/doc/config/build-examples/amd-intel10.1_chum.ac)
(failed, P57.10)  Opteron/Linux with PGI 7.2.3 compiler          (~ABINIT/doc/config/build-examples/amd-pgi7.2-3_chum.ac)
seq and paral     Opteron/Linux with GNU Fortran 4.2 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.2_chum.ac)
seq and paral     Opteron/Linux with GNU Fortran 4.3 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.3_chum.ac)
seq and paral     Opteron/Linux with g95 compiler + openmpi      (~ABINIT/doc/config/build-examples/amd-g95-openmpi_chum.ac)
                  Opteron/Linux with g95 compiler + mpich        (~ABINIT/doc/config/build-examples/amd-g95-mpich_chum.ac)
seq and paral     Opteron/Linux with Pathscale compiler          (~ABINIT/doc/config/build-examples/amd-pathscale_chum.ac)
seq and paral     Opteron/Linux with Open64 compiler             (~ABINIT/doc/config/build-examples/amd-open64_chum.ac)
seq and paral     Opteron/Linux with Sun Studio 1.2 compiler     (~ABINIT/doc/config/build-examples/amd-sunstudio12_chum.ac)
                  Compaq/Dec EV67 OSF                            (~ABINIT/doc/config/build-examples/alphaev67-compaq_deccint.ac)
                  IBM Power 5                                    (~ABINIT/doc/config/build-examples/powerpc64-ibm_fock.ac)
                  Xeon with Intel compiler (GREEN)
                  Mac OSX with gfortran compiler                 (~ABINIT/doc/config/build-examples/macosx-gfortran_gandalf.ac)
seq and paral     Mac OSX with GNU Fortran 4.3 compiler          (~ABINIT/doc/config/build-examples/intel-gfortran4.3_bigmac.ac)


For the time being, the MPI installation on chum with g95+MPICH has some problems.

Versions of compilers known to be too buggy for ABINIT
gfortran 4.1.2    (=> use gfortran 4.2 or 4.3 instead)
intel10.0         (=> use intel9.1 or 10.1 instead)

Platforms temporary out of the pool
(instabilities of chpit at present)   Itanium2 machine with IFC compiler (~ABINIT/doc/config/build-examples/ia64-intel8.1_chpit.ac)
(problems of memory with max)    Mac OS X, xlf compiler (~ABINIT/doc/config/build-examples/powerpc-ibm_max.ac)
(problems of memory with Dirac)  IBM Power 4 (~ABINIT/doc/config/build-examples/powerpc-ibm_dirac.ac)

Platforms definitely out of the pool 
SGI Octane IRIX (Spinoza) - 081111 v5.6.3
IBM Power 4 (Dirac) - 081111 v5.6.3


=============================================================
1. Batteries of tests

Compilation of Netcdf and corresponding testing were tried. 
It should work correctly with AMD/Intel based machines under Linux with this ABINITv5.7   
NetCDF is OK for production with this ABINITv5.7 
"Check" refers to a successful "make check" inside lib/netcdf/netcdf-3.6.3
"Test" refers to a successful "make tests_netcdf" inside the test directory

Build   Check   Test
OK      OK      OK   Opteron/Linux with Intel Fortran  9.1 compiler (~ABINIT/doc/config/build-examples/amd-intel9.1_chum.ac)
OK      OK      OK   Opteron/Linux with Intel Fortran 10.1 compiler (~ABINIT/doc/config/build-examples/amd-intel10.1_chum.ac)
                     Opteron/Linux with PGI 7.2.3 compiler          (~ABINIT/doc/config/build-examples/amd-pgi7.2-3_chum.ac)
OK      OK      OK   Opteron/Linux with GNU Fortran 4.2 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.2_chum.ac)
OK      OK      OK   Opteron/Linux with GNU Fortran 4.3 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.3_chum.ac)
OK      OK      OK   Opteron/Linux with g95 compiler + openmpi      (~ABINIT/doc/config/build-examples/amd-g95-openmpi_chum.ac)
                     Opteron/Linux with g95 compiler + mpich        (~ABINIT/doc/config/build-examples/amd-g95-mpich_chum.ac)
                     Opteron/Linux with Pathscale compiler          (~ABINIT/doc/config/build-examples/amd-pathscale_chum.ac)
                     Opteron/Linux with Open64 compiler             (~ABINIT/doc/config/build-examples/amd-open64_chum.ac)
                     Opteron/Linux with Sun Studio 1.2 compiler     (~ABINIT/doc/config/build-examples/amd-sunstudio12_chum.ac)
                     Compaq/Dec EV67 OSF                            (~ABINIT/doc/config/build-examples/alphaev67-compaq_deccint.ac)
                     IBM Power 5                                    (~ABINIT/doc/config/build-examples/powerpc64-ibm_fock.ac)
                     Xeon with Intel compiler (GREEN)
                     Mac OSX with gfortran compiler                 (~ABINIT/doc/config/build-examples/macosx-gfortran_gandalf.ac)
                     Mac OSX with GNU Fortran 4.3 compiler          (~ABINIT/doc/config/build-examples/intel-gfortran4.3_bigmac.ac)



When NetCDF was OK, compilation of ETSFIO and corresponding testing were tried. 
It should work correctly with AMD/Intel based machines under Linux with this ABINITv5.7
ETSF_IO is OK for production with this ABINITv5.7

Build   Test
OK      OK        Opteron/Linux with Intel Fortran  9.1 compiler (~ABINIT/doc/config/build-examples/amd-intel9.1_chum.ac)
OK      OK        Opteron/Linux with Intel Fortran 10.1 compiler (~ABINIT/doc/config/build-examples/amd-intel10.1_chum.ac)
                  Opteron/Linux with PGI 7.2.3 compiler          (~ABINIT/doc/config/build-examples/amd-pgi7.2-3_chum.ac)
OK      OK        Opteron/Linux with GNU Fortran 4.2 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.2_chum.ac)
OK      OK        Opteron/Linux with GNU Fortran 4.3 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.3_chum.ac)
OK      OK        Opteron/Linux with g95 compiler + openmpi      (~ABINIT/doc/config/build-examples/amd-g95-openmpi_chum.ac)
                  Opteron/Linux with g95 compiler + mpich        (~ABINIT/doc/config/build-examples/amd-g95-mpich_chum.ac)
                  Opteron/Linux with Pathscale compiler          (~ABINIT/doc/config/build-examples/amd-pathscale_chum.ac)
                  Opteron/Linux with Open64 compiler             (~ABINIT/doc/config/build-examples/amd-open64_chum.ac)
                  Opteron/Linux with Sun Studio 1.2 compiler     (~ABINIT/doc/config/build-examples/amd-sunstudio12_chum.ac)
                  Compaq/Dec EV67 OSF                            (~ABINIT/doc/config/build-examples/alphaev67-compaq_deccint.ac)
                  IBM Power 5                                    (~ABINIT/doc/config/build-examples/powerpc64-ibm_fock.ac)
                  Xeon with Intel compiler (GREEN)
                  Mac OSX with gfortran compiler                 (~ABINIT/doc/config/build-examples/macosx-gfortran_gandalf.ac)
                  Mac OSX with GNU Fortran 4.3 compiler          (~ABINIT/doc/config/build-examples/intel-gfortran4.3_bigmac.ac)




Compilation of BigDFT, and corresponding testing were tried. 
It should work correctly with AMD/Intel based machines under Linux with this ABINITv5.7
Bigdft is OK for production with this ABINITv5.7 

Bigdft  Tests
OK      OK        Opteron/Linux with Intel Fortran  9.1 compiler (~ABINIT/doc/config/build-examples/amd-intel9.1_chum.ac)
OK      OK        Opteron/Linux with Intel Fortran 10.1 compiler (~ABINIT/doc/config/build-examples/amd-intel10.1_chum.ac)
                  Opteron/Linux with PGI 7.2.3 compiler          (~ABINIT/doc/config/build-examples/amd-pgi7.2-3_chum.ac)
OK      OK        Opteron/Linux with GNU Fortran 4.2 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.2_chum.ac)
OK      OK        Opteron/Linux with GNU Fortran 4.3 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.3_chum.ac)
OK      OK        Opteron/Linux with g95 compiler + openmpi      (~ABINIT/doc/config/build-examples/amd-g95-openmpi_chum.ac)
                  Opteron/Linux with g95 compiler + mpich        (~ABINIT/doc/config/build-examples/amd-g95-mpich_chum.ac)
OK      OK        Opteron/Linux with Pathscale compiler          (~ABINIT/doc/config/build-examples/amd-pathscale_chum.ac)
(failed P57.13)   Opteron/Linux with Open64 compiler             (~ABINIT/doc/config/build-examples/amd-open64_chum.ac)
(failed P57.14)   Opteron/Linux with Sun Studio 1.2 compiler     (~ABINIT/doc/config/build-examples/amd-sunstudio12_chum.ac)
                  Compaq/Dec EV67 OSF                            (~ABINIT/doc/config/build-examples/alphaev67-compaq_deccint.ac)
                  IBM Power 5                                    (~ABINIT/doc/config/build-examples/powerpc64-ibm_fock.ac)
                  Xeon with Intel compiler (GREEN)
                  Mac OSX with gfortran compiler                 (~ABINIT/doc/config/build-examples/macosx-gfortran_gandalf.ac)
                  Mac OSX with GNU Fortran 4.3 compiler          (~ABINIT/doc/config/build-examples/intel-gfortran4.3_bigmac.ac)




Compilation of Wannier90 works, and is OK for production with this ABINITv5.7.

Build   Tests 
OK      OK        Opteron/Linux with Intel Fortran  9.1 compiler (~ABINIT/doc/config/build-examples/amd-intel9.1_chum.ac)
OK      OK        Opteron/Linux with Intel Fortran 10.1 compiler (~ABINIT/doc/config/build-examples/amd-intel10.1_chum.ac)
                  Opteron/Linux with PGI 7.2.3 compiler          (~ABINIT/doc/config/build-examples/amd-pgi7.2-3_chum.ac)
OK      OK        Opteron/Linux with GNU Fortran 4.2 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.2_chum.ac)
OK      OK        Opteron/Linux with GNU Fortran 4.3 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.3_chum.ac)
OK      OK        Opteron/Linux with g95 compiler + openmpi      (~ABINIT/doc/config/build-examples/amd-g95-openmpi_chum.ac)
                  Opteron/Linux with g95 compiler + mpich        (~ABINIT/doc/config/build-examples/amd-g95-mpich_chum.ac)
                  Opteron/Linux with Pathscale compiler          (~ABINIT/doc/config/build-examples/amd-pathscale_chum.ac)
                  Opteron/Linux with Open64 compiler             (~ABINIT/doc/config/build-examples/amd-open64_chum.ac)
                  Opteron/Linux with Sun Studio 1.2 compiler     (~ABINIT/doc/config/build-examples/amd-sunstudio12_chum.ac)
                  Compaq/Dec EV67 OSF                            (~ABINIT/doc/config/build-examples/alphaev67-compaq_deccint.ac)
                  IBM Power 5                                    (~ABINIT/doc/config/build-examples/powerpc64-ibm_fock.ac)
                  Xeon with Intel compiler (GREEN)
                  Mac OSX with gfortran compiler                 (~ABINIT/doc/config/build-examples/macosx-gfortran_gandalf.ac)
OK  fails P57.12  Mac OSX with GNU Fortran 4.3 compiler          (~ABINIT/doc/config/build-examples/intel-gfortran4.3_bigmac.ac)


Compilation of LibXC works, and is OK for production with this ABINITv5.7.

Build   Tests
OK      OK        Opteron/Linux with Intel Fortran  9.1 compiler (~ABINIT/doc/config/build-examples/amd-intel9.1_chum.ac)
OK      OK        Opteron/Linux with Intel Fortran 10.1 compiler (~ABINIT/doc/config/build-examples/amd-intel10.1_chum.ac)
                  Opteron/Linux with PGI 7.2.3 compiler          (~ABINIT/doc/config/build-examples/amd-pgi7.2-3_chum.ac)
OK      OK        Opteron/Linux with GNU Fortran 4.2 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.2_chum.ac)
OK      OK        Opteron/Linux with GNU Fortran 4.3 compiler    (~ABINIT/doc/config/build-examples/amd-gfortran4.3_chum.ac)
OK      OK        Opteron/Linux with g95 compiler + openmpi      (~ABINIT/doc/config/build-examples/amd-g95-openmpi_chum.ac)
                  Opteron/Linux with g95 compiler + mpich        (~ABINIT/doc/config/build-examples/amd-g95-mpich_chum.ac)
(fails P57.11)    Opteron/Linux with Pathscale compiler          (~ABINIT/doc/config/build-examples/amd-pathscale_chum.ac)
                  Opteron/Linux with Open64 compiler             (~ABINIT/doc/config/build-examples/amd-open64_chum.ac)
                  Opteron/Linux with Sun Studio 1.2 compiler     (~ABINIT/doc/config/build-examples/amd-sunstudio12_chum.ac)
                  Compaq/Dec EV67 OSF                            (~ABINIT/doc/config/build-examples/alphaev67-compaq_deccint.ac)
                  IBM Power 5                                    (~ABINIT/doc/config/build-examples/powerpc64-ibm_fock.ac)
                  Xeon with Intel compiler (GREEN)
                  Mac OSX with gfortran compiler                 (~ABINIT/doc/config/build-examples/macosx-gfortran_gandalf.ac)
                  Mac OSX with GNU Fortran 4.3 compiler          (~ABINIT/doc/config/build-examples/intel-gfortran4.3_bigmac.ac)



Compilation of Fox  was not tested, and should NOT be attempted by non-expert users with this ABINITv5.6

Speed was not tested. 


===============================================
2. List of known problems

All the problems are listed cumulatively.
Those specific to version 5.6 are found at the end of this file

The type of the problem is identified as follows :

NUMERICAL ERROR : the physical result is incorrect,
 but the job does not crash. Moreover,
 the use of the input variables is legitimate.
 This is a very dangerous type of problem. 
 There are two subclasses :
 - INTERNALLY INCOHERENT
  (the bug can be seen because two sets of
   input variables should give the same results
   and do not) 
 - INTRINSIC
  (the bug does not cause incoherency, it can
   only be seen when comparing results with 
   those of another code or with experimental results)
 The latter one is the most dangerous, of course ...

CRASH : the code does not produce the result, because
 it stops unduly.

SLOWING DOWN : the physical result is correct,
 but the code does not go as fast as it should.
 For example, the reading of a restart file might 
 not be correct, or the SCF convergence 
 might not be as fast as it should.

OTHER : some information (not numerical results)
might be erroneous ...

In each class of problem, one can identify
MACHINE-DEPENDENT problems (on some platform, this
problem does not occur, not on others) as well as 
GENERAL problems.

Some of the problems listed below
have been reported by user, but have not yet been
examined for confirmation, in which case they are 
labelled "TO BE CONFIRMED". 

=================================================

P2. (XG, 001223 + later) 
OTHER  (TO BE DONE)
GENERAL
The memory needs are not yet evaluated correctly
for the spin-orbit case and non-collinear magnetism
case.

P8. (GMR, November 2000)
SLOWING DOWN
GENERAL
restartxf for optcell/=0 might have a bug,
despite Test_v1#80
Identified in March 2001 by GMR : only happens when
restarting from a different, non-zero, optcell.
Should be corrected, but documented, now.

P9. (Massimilio Stengel, October 2000) 
CRASH
MACHINE-DEPENDENT : Compaq/DEC
Problem with non-linear XC correction, it seems

P15. (XG, 010103) 
OTHER
GENERAL
Should enforce coding rule related to length of file

P117. (Laurent Pizzagalli, 010622)
CRASH
Observed on PC AMD, atomic relaxation (ionmov==7),
no cell optimisation, stops in xfpack complaining
about ndim. See mail 010622.

P118. (XG, 010710)
OTHER
GENERAL (d/dk by finite differences)
Test_v3 #5 . Sensitivity to phase choice.

P121. (GMR, 010801)
NUMERICAL RESULT
MACHINE_DEPENDENT (Compaq ES40, Turing)
The use of fourdp , with fftalg 200 or 1xx
gives complex conjugate results. This was seen
in the process of merging the GW code with ABINIT.
To be examined in detail.

P204. (XG, 011020)
OTHER (TO BE DONE)
MACHINE_DEPENDENT
Test_v3#14 : the output file is machine-dependent,
because the spin-phase of spin-degenerate wavefunctions
has not been fixed...
Or, is there something more fundamental ??

P220. (XG, 020114)
OTHER
GENERAL
Refs files in Test_physics should be updated.

P302. (XG, 020305; DDKlug, 020313)
NUMERICAL ERROR
MACHINE_DEPENDENT (IBM 44P; SGI)
RF GGA : Test_v3#8,16,18,60,61,62,66
Problem with Response Function GGA tests.
The accuracy of the RF GGA Test_v3#16
is very bad on these machines : the acoustic
modes have large frequencies...

P350. (XG030225)
OTHER
GENERAL
psp*cc.f the fifth derivative is not computed.

P404. (XG030103)
NUMERICAL ERROR
LIKELY GENERAL
fftalg 401 works, but gives a slightly
different answer than usual for Tfast#10.
To test this, replace the default value in indefo.f

P405. (XG030106)
CONVERGENCE PROBLEM
LIKELY GENERAL
Test_v3#15 : with very well non-SCF converged wavefunction (nnsclo=2),
the total energy at intermediate steps is lower than the
final energy !

P406. (XG030106)
CONVERGENCE PROBLEM
LIKELY GENERAL
Test_v3#85 : set iscf to 5 in the RF, one sees a very bad convergence...

P416. (XG030522)
CRASH
Seen on Intel/PC with PGI compiler, in parallel
Test_v1#75,80  do not work
Problem to read XFhistory part of a wavefunction file.

P41.9. (XG030719)
PORTABILITY PROBLEM
GENERAL
Test_v4#37 is not portable : the spin decomposition of the
spinor wavefunctions is not gauge invariant. This
test has been disabled.

P42.7. (DH030929)
OTHER
Should examine the d2sym3.f routine, giving extra
zeros in the output file. See mail
from DHamman, on 2003-9-29.

P44.2. (DHamann20040527)
NUMERICAL INACCURACY
For the treatment of pseudopotentials with pspcod=6 (FHI),
the non-linear XC core charge is not treated consistently
in psp6cc.f and in the rest of the code.
See Don's mail to the developers of 20040527 
See also input variable optnlxccc .

P45.5. (XG050220)
OTHER : PARALLEL TESTING
Test_v4#90 (CASINO output) crash in parallel (test_paral on grumpy).

P45.6. (XG050225) 
NUMERICAL PROBLEM (with ionmov=12)
Test_v4#97 has one strange output

P45.16. (N. Choudhury 050107)
In case of a very high symmetry unit cell, with atoms
placed such that the space group is of low symmetry, there
is a problem to recognize the space group.
This is illustrated by Test_v4#98.

P45.17 (B. Andriyevsky 050405)
Problem of normalisation of the epsilon'' from 
the "conducti" code ?!
A factor of pi (3.1416) might be missing.
See his mail of 5 April 2005 to the forum.
See also other mails exchanged on the forum.

P45.18 (D Hamann 050510)
NUMERICAL ERROR
With finite-difference ddk calculation
See his mail of 10 May, 2005.
(Excerpt : ... 

The problem is that 4.4.4 and 4.5.2 WILL run drf.in and produce incorrect
results, all related to the dataset 3 finite-differend ddk calculation.
The results are only somewhat incorrect, not obvious garbage. Here is a
small sample, Born charges from "2nd-order matrix" in the .out files:

Correct (from erf.out):
   1    1   1    4   -4.1367712586    0.0000000000
   1    1   2    4   -0.0863319602    0.0000000000
   1    1   3    4    0.0706059161    0.0000000000

Incorrect (from drf.out):
   1    1   1    4   -3.4782061716    0.0000000000
   1    1   2    4   -0.0832639192    0.0000000000
   1    1   3    4    0.0560776887    0.0000000000


Putting in some istwfk printing, I found that setting berryopt/=0 now forces
istwfk=1 for dataset 3.  The problem apparently is that dataset 2 has some
istwfk>1, and apparently dataset 3 is getting incorrect WFK's from dataset 2
and using them.  Why it doesn't re-converge them first isn't clear.

Setting istwfk=1 in dataset 2 (erf.in) fixes the problem and gets correct
results.  (My hack also had the effect of setting istwfk=1 in dataset 2 as
well as 3.)

Curiously, removing the dataset 2 calculation altogether and feeding the
kptopt1=1 WFK's from dataset 1 directly to the finite-difference ddk
calculation (nrf.in) also fixes the problem, despite the fact that dataset 1
has some istwfk>1.

Clearly something bad is going on in WFK readin, but only in certain cases.
I've never looked at this part of the code, and I'm afraid I can't divert
any more time now towards tracking this down.



P46.1. (XG050701)
PORTABILITY PROBLEM
Test tutorial Finite electric field 
alas_relaxdion.in (the last one)
does not work on my PC : it stops before the end.

P46.6. (XG050716)
MISC.
Variables nqptdm and qptdm should be substituted with nqpt and qpt.

P46.7. (XG050716)
PORTABILITY
DEC EV67 (Deccint)
afterscfloop.F90 only compiles with -O1 .
dyfnl3.F90 only compiles with -O1 .

P46.8. (XG050716 - modified XG050723)
PORTABILITY
Itanium 2 (Chpit)
Test_v4#30, initialisation differs widely from other machines ?!

P46.21. (XG051017)
Memory leaks
Using the g95 compiler with debugging option,
makefile_macros.g95_sleepy_debug  (-g)
Identified remaining memory leaks in
Test_v2#01 : hdr not cleaned (init in hdr_init routine)
Test_v3#30 : hdr not cleaned (init in hdr_io routine)
Test_v4#50 : in sortph.F90 

P50.1 (XG051130)
OTHER : PARALLEL CASE
in tests on sleepy with PGI compiler, make tests_abinip has the following problems :
tutorial#ffield_6 numerical result is wrong
tutorial#gw_7 The diff analysis cannot be done : the number of lines to be analysed differ.
v1#75 and 80 did not read (x,f)history 
v2#81,82 Berry phase with positive berryopt is not parallelized
v3#03,04,05 Berry phase with positive berryopt is not parallelized
v4#78 Fermi energy is wrong (finite electric field calculation)
v4#90 outqmc parallelism is not presently supported


P50.5 (XG051206)
(PORTABILITY)
Deccint alphaev67
tutorial#nlo_2
The numerical accuracy is quite bad (sixth digit).

P50.16 (XG061215)
DOC
Many documentation files should be updated still ...
Although most of the files put on the Web (.html) are OK.
In particular :
doc/developers/dirs_and_files is to be updated


P51.4 (XG060222)
(PORTABILITY)
On deccint (Compaq alpha EV67)
Problem with the Optic utility.
On deccint test_v4#57 is rather inaccurate


P51.22 (MGiantomassi060627)
The new value of rprimd is not stored in _WFK file .
So, restart cannot benefit from modifications of acell.
See his mail of June 27, 2006. See also P8.


P53.8 (XG070117)
bdgw should be made spin-dependent ...


P53.10 (XG070121)
During the application of the abirules script (patch-40 to patch-56
in the abinit-devel--merge--5.3 branch),
the numerical values obtained from test v5#04 has changed (1e-7).
There might be a complex(dpc) changed to complex ?!


P53.11 (XG070121)
Still have to get rid off old iscf value for tutorial and tutorespfn automatic 
testing, as well as updating tutorial html files.
Later, get rid off old iscf value in other automatic tests.

P53.16 (XG070223)
PORTABILITY  / CRASH
All PAW tests, on PC /PGI 4.0 
Need to compile 13paw with -O0, then everything is OK ...

P53.18 (XG070211)
PORTABILITY / NUMERICAL ACCURACY
Test_v5#21 on IBM 44P (Power 3 - Dirac)
Too large variability of the results

P53.19 (XG070211)
PORTABILITY / NUMERICAL ACCURACY
Test_v4#87&88 on IBM 44P (Power 3 - Dirac)
Completely wrong numerical results. Should be easy to debug.
Note that these tests also lead to somewhat off results for gfortran compiler.

P53.22 (XG070302)
PARALLELISM : EFFICIENCY
outkss.F90 actually works k point by k point, sequentially ...
In the k point and spin loop, one should write locally
vkb,vkbd, en and wfg , without communication, then
transmit them in a separate spin and k point loop.
The k point loop only starts at 1020 , the write start at line 1506.

P53.24 (XG070305)
PARALLELISM : on IBM 44P (Dirac)
Compilation seems to work, but testing 
fails for reasons related to reading of tests.env file
on one side, and command to be issued to run the
parallel case...

P53.27 (XG070401, modified XG070601)
NUMERICAL ERROR
GW parallelism over bands
Using two or four procs does not give the same macroscopic
dielectric constant as with one proc., at the level of the fourth digit .
See also test paral N .

P53.28 (XG070401)
Build system
make multi    does not work on Lemaitre (Opteron SMP) because 
 netcdf should be compiled before parallel lib

P53.29 (XG070401)
Build system
make multi    does not work on Fock (IBM Power 5) 

P54.1 (XG070407)
NUMERICAL ERROR
With jellium slab, forces differed between PC + PGI4.0 or IFC
See test v5#56
However, in atmdata.F90, the znucl 0 has been defined,
and everything is now the same between the two platforms.
Still, should investigate what is the correct answer ...

P54.7 (XG070601 - actually, much earlier than that, but not documented)
CRASH : finite electric field with atomic displacements
Test ffield_7 does not work on my PC, and has been disabled .
The corresponding section of the ffield lesson of the tutorial has been commented ... 

P54.15 (XG070617)
Compilation of NETCDF failed on Lemaitre.
(was never OK, unlike thought previously)

configure: finding C compiler
checking for C compiler default output file name... 
configure: error: C compiler cannot create executables
See `config.log' for more details.


P54.16 (XG070617)
Compaq/HP/DEC  ES40 need low optimization
for too many directories

P54.18 (XG070825)
Other
The computation of born Effective charges and dielectric tensor
under finite electric field should not be activated
with rfuser , but by the usual rfelfd=2, used with berryopt=4 .
See Tv5#23 .
Also, content of the doc file (now doc/input_variables/README_EFIELD_BEC_DIEL)
should be mentioned in the description of the variable rfelfd=2 .

P54.19 (XG070830)
Other
The decomposition of the total energy is not printed out in the case of RF under
electric field. Cases v4#80 and v5#23

P54.20 (XG070830)
NUMERICAL ERROR, CRASH - unfortunately perhaps due to the machine
On Itanium2 (Chpit), non reproducible Crash or Numerical errors :
for v5.4.3, seen in tutorial#12, 23, 47, gw1_1, gw1_7, spin_3 ;
v1#68, 89 ; v2#33, 84 ; v3#70 ; v4#30,31 .

P54.21 (XG070830)
NUMERICAL ERROR
On Deccint Compaq/DEC EV67 OSF 
Tutorial#47 too inaccurate

P54.23 (XG070831)
CRASH - PARALLEL GW
On SGI R14000 Spinoza
Test O do not work


P55.06 (XG071020)
Portability of the build system
On max, make dist does not work ...
[max:devel-private] gonze% make dist
make: *** No rule to make target `config/gnu/ltmain.sh', needed by `distdir'.  Stop.


P55.08 (XG071020)
NetCDF : problem with EV67 (Deccint) platform
Compilation fail

source='dumplib.c' object='dumplib.o' libtool=no  DEPDIR=.deps depmode=tru64 /bin/bash ../depcomp  cc -DHAVE_CONFIG_H -I. -I. -I.. -I../fortran  -I../libsrc -I../libsrc    -O3 -arch host -tune host  -c -o dumplib.o dumplib.c
/bin/bash ../libtool --tag=CC --mode=link cc  -O3 -arch host -tune host     -o ncdump  ncdump.o vardata.o  dumplib.o -lm  ../libsrc/libnetcdf.la
libtool: link: cc -O3 -arch host -tune host -o ncdump ncdump.o vardata.o dumplib.o  -lm ../libsrc/.libs/libnetcdf.a
Making all in nf_test
Making all in cxx
source='netcdf.cpp' object='netcdf.lo' libtool=yes  DEPDIR=.deps depmode=tru64 /bin/bash ../depcomp  /bin/bash ../libtool --tag=CXX --mode=compile cxx -DHAVE_CONFIG_H  -I. -I. -I.. -I../fortran  -DDEBUG   -I../libsrc    -O3 -arch host -tune host  -c -o netcdf.lo netcdf.cpp
libtool: compile:  cxx -DHAVE_CONFIG_H -I. -I. -I.. -I../fortran -DDEBUG -I../libsrc -O3 -arch host -tune host -c -MD netcdf.cpp -o netcdf.o
cxx: Error: /usr/lib/cmplrs/cxx/V6.3-008/include/cxx/sstream, line 58: #error
          directive: "cannot include sstream -- define __USE_STD_IOSTREAM to
          override default - see section 7.1.2 of the C++ Using Guide"
#error "cannot include sstream -- define __USE_STD_IOSTREAM to override default - see section 7.1.2 of the C++ Using Guide"
-^
cxx: Error: ncvalues.h, line 247: namespace "std" has no member "ostream"
    virtual std::ostream& print(std::ostream&) const = 0;
-----------------^

P55.09 (XG071020)
NetCDF : problem with SGI (Spinoza) platform
Install fail, after compilation

netcdf-3.6.2 has been built.
        cd netcdf-3.6.2 && make install
Making install in f90
        test -z "/scratch/gonze/ABINIT/ABINITv5.5/abinit-5.5.x/lib/netcdf/tmp/share/man/man3" || /scratch/gonze/ABINIT/ABINITv5.5/abinit-5
.5.x/lib/netcdf/netcdf-3.6.2/install-sh -d "/scratch/gonze/ABINIT/ABINITv5.5/abinit-5.5.x/lib/netcdf/tmp/share/man/man3"
 /opt/gaussian/g98/bsd/install -c -m 644 './netcdf_f90.3' '/scratch/gonze/ABINIT/ABINITv5.5/abinit-5.5.x/lib/netcdf/tmp/share/man/man3/net
cdf_f90.3'
chmod +rx bsd/bldg98 bsd/clearipc bsd/extract-ghelp bsd/fixlib bsd/subg98
Cannot access bsd/bldg98: No such file or directory
Cannot access bsd/clearipc: No such file or directory
Cannot access bsd/extract-ghelp: No such file or directory
Cannot access bsd/fixlib: No such file or directory


P55.10 (XG071020)
NetCDF : problem with IBM PW5 (Fock) platform
Check fails (build is successful)

make[2]: Entering directory `/scratch/gonze/ABINIT/ABINITv5.5/abinit-5.5.x/lib/netcdf/netcdf-3.6.2/nf_test'
/scratch/gonze/ABINIT/ABINITv5.5/abinit-5.5.x/config/wrappers/wrap-fc -DHAVE_CONFIG_H -I. -I. -I.. -I../fortran   -DIBMR2Fortran   -I../libsrc -I../f90 -qsuffix=cpp=F:f=f -qfixed -O3 -qmaxmem=65536 -qspill=2000 -qarch=auto -qtune=auto -qcache=auto -qstrict -qsuppress=1520-022:1520-031 -c -o test_get.o test_get.F
ABINIT WRAPPER BEGIN
/lib/cpp -P -std=c89    -DHAVE_CONFIG_H -DIBMR2Fortran  -I. -I. -I.. -I../fortran -I../libsrc -I../f90 test_get.F > test_get_cpp.f
/usr/local/mpich/bin/mpif90 -q64  -I. -I. -I.. -I../fortran -I../libsrc -I../f90 -qsuffix=cpp=F:f=f -qfixed -O3 -qmaxmem=65536 -qspill=2000 -qarch=auto -qtune=auto -qcache=auto -qstrict -qsuppress=1520-022:1520-031 -c -o test_get.o test_get_cpp.f
"test_get_cpp.f", line 1498.8: 1516-052 (S) The statement label 1 is referenced but not defined in this scope.
"test_get_cpp.f", line 1501.12: 1516-052 (S) The statement label 2 is referenced but not defined in this scope.



P55.22 (XG071109)
Numerical errors, finite electric field
for phonons
Test v4 # 80
Non variational and variational expressions give different numbers ...
See line 1215 of t80.out, compare with line 1342 and line 1344.
Also, lines 2944-2946 should not be printed, as well as
lines 2954-2956, 2964-2966, etc ...


P55.25 (XG071121)
Automatic test v5#13 (PAW Berry phase)
On PC + ifort
Seg fault
This test has been disabled


P55.26 (XG071123)
Numerical error
Automatic test v5#24 (Electric field response with spin-orbit)
On PC + g95 , large numerical error   (tolerance has been set to a large value)


P55.27 (XG071209)
Build system
With the modifications of the build system for v5.5.2,
the build example (hostname.ac) files do not work 
for the following platform (perhaps due to the fact
that the system is not correctly installed on these platforms) :
- Decci (COMPAQ/HP Dec alpha EV67) under OSF, even sequential
- SGI R14000 (Spinoza) : cannot build with bigdft library activated
- SGI R14000 (Spinoza) : does not work in parallel


P55.28 (XG071209)
Portability
On IBM Power 5 (Fock)
Test v3#46 (DOS)
Crash


P55.29 (XG071209)
Portability
On IBM Power 5 (Fock)
Test v3#88 and 89 (Mrgsrc)
Problem of manipulation of files ?!


P55.30 (XG071209)
Portability
On SGI R14000 (Spinoza)
Test v4#84,85
Tutorial GW2, tests 2 to 4
GW with and without plasmon pole
Crash


P55.31 (XG071209)
Portability, parallelism
On IBM Power 5 (Fock)
Test paral H crash with 2 and 4 procs


P55.34 (XG080301)
Numerical problems
Parallel over band, FFT and k points
Test R : there are significant differences
between tR0.out and tR4.out .
(no problem for physical results, e.g. the energy difference 
during the convergence is less than 0.1mHa, but not much smaller).


P55.35 (XG080302)
Incorrect recognition of space group
In tests/tutorespfn, ffield_4, changing
the lattice parameter, by increasing it or
decreasing it leads to different space groups
(#1 or #8), while both should be identical !
See tests/tutorespfn/Refs/tffield_4.out


P56.02 (MG080511)
PGI compiler (v6) reports an internal compiler error (Error in lowering)
while trying to compile both screening.F90 and sigma.F90.
There's a bug in PGIv6 related to the treatment of optional arguments.
To work around the problem, the calls to cchi0 and cchi0q0 have been protected in screening.F90
by means of preprocessing options. As a result GW band parallelism and awtr=1 option are not available.
The compilation of sigma.F90 is entirely skipped since patching testlda.F90 does not solve the problem.


P56.03 (XG080802)
PAW with lobpcg algorithm (and band/FFT parallelism), and istwf 0.
Test W0 : interestingly, it runs correctly in parallel...
The use of iprcel 45 for dataset 4 has been disabled. 
 dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
  1-5  : NaN         NaN         NaN         NaN         NaN 
  6-10 : NaN         NaN         NaN         NaN         NaN 
  11-15: NaN         NaN         NaN         NaN         NaN


P56.08 (XG080828)
PAW with lobpcg algorithm (and band/FFT parallelism), and istwf 0.
Test W : numerical results for dataset 5, 6 and 7 are wrong, it seems...
They should be identical to test R and are not.
Also, test W is not portable.
It was disabled for v5.6.0

P56.10 (XG080901)
The following references have not yet been updated :
paral for 10 procs
physics
cpu

P56.11 (XG080902)
The following input variables are not documented :
bandpp
exchmix
getsuscep
irdsuscep
prepgkk
prtspcur
recefermi
recnpath
recrcut
recnrec
recptrott
rectesteg
rectolden
rfmgfd

P56.12 (XG080902)
The following input variables are not tested :
bandpp
exchmix
getsuscep
irdsuscep
pawusecp
prtspcur
rfmgfd
vcutgeo


P56.14 (XG080902)
Misplaced routines, detected by abilint.
See mail of TDeutsch August 21, 2008.

P56.17 (XG080913)
Wannier90 test procedure is not yet complete :
only the .out are tested.


P56.22 (XG081202)
# (Perhaps solved, should be checked)
# PAW + Spin-orbit is still problematic.
# In the non-spin-polarized case (Kramers degeneracy) nspden=1 with spin-orbit gives different
# results than nspden=4. Also, the forces are not correct.
# See test v5#17
Apparently solved ! (MT feb. 09)
Forces obtained with nspden=1 are 1.d-20 because of symmtries (nsym=6);
With nspden=4, they are 1.d-6, but nsym=1 (due to spinat value).
If better convergence is achieved with nspden=4, forces decrease.
If nsym=1 with nspden=1, forces become 1.d-6.

P56.23 (XG081203)
The Etsf_io support of density files from PAW is not yet working.
Thes test etsf_io #10 has been disabled.

P57.01 (XG081220)
Test etsf_xc#02 (spin polarized)
has revealed that 
Wu-Cohen differs largely in the native ABINIT implementation (ixc=23)
and in the lib_XC implementation (ixc=-118130).



P57.02 (closed)

P57.03 (closed)

P57.04 (closed)

P57.05 (closed)

P57.06 (XG090110)
the bin_seq and bin_seqpar tar.gz files contain Makefiles that do not allow to perform the 
seq tests. Only tests_speed ...

P57.07 (closed)

P57.08 (JZwanzig090112)
On Opteron+ifort10.1 : transferability problem with v3#97 and v4#68
(Interestingly, no problem with chum, that is also an Opteron+ifort10.1).

P57.09 (MT090305)
initberry3.F90 is misplaced : there are MPI instructions, while this routine
is in 16 response, where such instructions are not processed !
pstate.F90 is misplaced, for the same reason

P57.10 (XG090309)
PGI compilation fails

/usr/local/openmpi-pgi/bin/mpif90 -DHAVE_CONFIG_H -I. -I../.. -I../../src/14iowfdenpot -I../../src/14iowfdenpot -I../../src/01manage_mpi -I../../src/01manage_mpi -I../../src/15paw -I../../src/15paw -I../../src/defs -I../../src/defs -I../../src/14occeig -I../../src/14occeig -I../../src/interfaces -I../../src/interfaces -I../../src/lib03numeric -I../../src/lib03numeric -I../../src/15wfs -I../../src/15wfs -I../../src/02toolbox -I../../src/02toolbox -I../../src/15nonlocal -I../../src/15nonlocal -I../../src/11util -I../../src/11util -I../../src/13ionetcdf -I../../src/13ionetcdf -I../../src/15common -I../../src/15common -I../../src/13xc -I../../src/13xc -I../../src/12geometry -I../../src/12geometry -I../../src/lib01hidempi -I../../src/lib01hidempi -I../../src/13recipspace -I../../src/13recipspace -I../../src/13iovars -I../../src/13iovars -I../../src/12ffts -I../../src/12ffts -I../../src/13io_mpi -I../../src/13io_mpi -I/home/gonze/ABINIT/ABINITv5.7.4/trunk/abinit-5.7.4r356_PGI/plugins/netcdf    -O2 -g  -module /home/gonze/ABINIT/ABINITv5.7.4/trunk/abinit-5.7.4r356_PGI/tmp-modules -I/home/gonze/ABINIT/ABINITv5.7.4/trunk/abinit-5.7.4r356_PGI/tmp-modules -Mextend -c -o gw_tools.o gw_tools.F90
pgf90-Fatal-/opt/pgi/linux86-64/7.2-5/bin/pgf902 TERMINATED by signal 11
(Not really instructive !!)


P57.11 (XG090309)
Use of libxc fails under pathscale

make[3]: Entering directory `/scratch/gonze/ABINIT/ABINITv5.7.3/trunk/abinit-5.7.3r334_pathscale/src/13xc'
/usr/local/openmpi-pathscale/bin/mpif90 -m64 -DHAVE_CONFIG_H -I. -I../.. -I../../src/01manage_mpi -I../../src/01manage_mpi -I../../src/11util -I../../src/11util -I../../src/defs -I../../src/defs -I../../src/interfaces -I../../src/interfaces -I../../src/12geometry -I../../src/12geometry -I../../src/lib01hidempi -I../../src/lib01hidempi -I../../src/12spacepar -I../../src/12spacepar -I../../src/12ffts -I../../src/12ffts -I/home/gonze/ABINIT/ABINITv5.7.3/trunk/abinit-5.7.3r334_pathscale/plugins/etsf_xc   -O2 -march=opteron -msse2 -m64 -g  -extend-source -c -o m_libxc_functionals.o m_libxc_functionals.F90


       ^
pathf95-855 pathf90: ERROR LIBXC_FUNCTIONALS, File = m_libxc_functionals.F90, Line = 29, Column = 8 
  The compiler has detected errors in module "LIBXC_FUNCTIONALS".  No module information file will be created for this module.

  use libxc_funcs_m


P57.12 (closed)

P57.13 (XG090309)
BigDFT does not build with Open64

make[3]: Entering directory `/scratch/gonze/ABINIT/ABINITv5.7.3/trunk/abinit-5.7.3r334_open64/src/defs'
/usr/local/openmpi-open64/bin/mpif90 -DHAVE_CONFIG_H -I. -I../.. -I/home/gonze/ABINIT/ABINITv5.7.3/trunk/abinit-5.7.3r334_open64/plugins/bigdft   -O2 -march=opteron -msse2  -c -o defs_datatypes.o defs_datatypes.F90


       ^
openf95-855 openf90: ERROR DEFS_DATATYPES, File = defs_datatypes.F90, Line = 95, Column = 8 
  The compiler has detected errors in module "DEFS_DATATYPES".  No module information file will be created for this module.

#endif
     ^ 
openf95-292 openf90: ERROR DEFS_DATATYPES, File = defs_datatypes.F90, Line = 99, Column = 6 
  "BIGDFT_API" is specified as the module name on a USE statement, but the compiler cannot find it.

#endif
                   ^
openf95-126 openf90: ERROR DEFS_DATATYPES, File = defs_datatypes.F90, Line = 144, Column = 20 
  Derived type "ATOMS_DATA" is used, but it does not have any components defined for it.

openf95: Open64 Fortran Version 4.2 (f14) Mon Mar  9, 2009  22:22:55


P57.14 (XG090309)
BigDFT does not build with SunStudio

make[8]: Entering directory `/scratch/gonze/ABINIT/ABINITv5.7.3/trunk/abinit-5.7.3r334_sun/plugins/bigdft/bigdft-1.2.0/src/profiling'
/usr/local/mpich2-sun/bin/mpif90 -I. -I../modules -I.  -I../PSolver -g -moddir=/home/gonze/ABINIT/ABINITv5.7.3/trunk/abinit-5.7.3r334_sun/tmp-modules -M/home/gonze/ABINIT/ABINITv5.7.3/trunk/abinit-5.7.3r334_sun/tmp-modules -xO3 -fround=nearest -xtarget=opteron -xarch=sse2a -m64 -xvector=simd -c -o memory.o memory.f90

  use module_base, only: memorylimit
                         ^           
"memory.f90", Line = 25, Column = 26: ERROR: "MEMORYLIMIT" is not in module "MODULE_BASE".

     if (memorylimit /= 0.e0 .and. &
         ^                           
"memory.f90", Line = 117, Column = 10: ERROR: IMPLICIT NONE is specified in the local scope, therefore an explicit type must be specified for data object "MEMORYLIMIT".

f90comp: 613 SOURCE LINES
f90comp: 2 ERRORS, 0 WARNINGS, 0 OTHER MESSAGES, 0 ANSI


P57.15 (XG090501)
I have strong doubts about the validity of the coding of the Berry phase in the PAW case.
Indeed, no special treatment of phase that should be associated with Umklapp folding
is provided in smatrix_k.F90 for the PAW contribution computed in smatrix_pawinit.F90.
