[Wien] PES issues

[Peter Blaha]

Daer Pavel,

Thanks for your report.

I tried to reproduce it, but my version of pes has already been changed 
significantly. In particular optimize_charge.f is now quite different.

However, when compiling with -C I detected another problem with the 
variable "start" (never set to zero) and in read_dos.f.

I've uploaded SRC_pes.tar.gz into the "files" directory of the 
wien2k-download and you can download it from there, if interested.

PS: I've not fixed the gfortran problem yet, but will try to do it soon. 
So if it is not timely, you can also wait with the download until this 
is also fixed.

PPS: Since you have N-s basis and it is used in the fit, you must 
include its PDOS also. Thus you must include the PDOS for lower energy, 
such that the N-s band is included. Otherwise the fit may give nonsense.

Best regards
Peter


On 3/13/20 11:58 AM, Pavel Ondračka wrote:
> Dear Wien2k mailing list,
> 
> I'm experiencing a crash when trying to calculate valence band spectra
> for VN.
> 
> (This is a resend of previous email which is stuck in the queue due to
> being slightly over the size limit, now with a link instead. I
> apologize for double posting if the original one eventually makes it to
> the list as well.)
> 
> There is out of bounds write during optimization of q_spheres:
> Program received signal SIGSEGV, Segmentation fault.
> 0x000000000040d494 in optimize_charge () at optimize_charge.f:95
> 95                 temp(l,recon_counter)=temp(l,j)+temp(l,i)
> (gdb) print recon_counter
> $1 = 27
> (gdb) print output_counter
> $2 = 24
> (it tries to write at index 27) but the size is just 24 (defined
> by output_counter)
> 
> The files needed to reproduce this and the terminal output (together
> with the manual keyboard input needed to reproduce the crash) are at
> https://drive.google.com/open?id=1NZ8lSkfrgigtdQZrDZLp8Y-mFf4uSyk_
> . I'm not a regular user of the pes program so there is a high
> chance that there is something wrong with my input.
> 
> BTW While taking a quick look I spotted some likely unrelated small
> issues, for instance pes is also influenced by the well known issue
> with gfortran using the units 5 and 6 (have to change it manually to
> something else otherwise stdin and stdout doesn't work) and there are
> some valgrind warnings even before the crash, for example:
> 
> ==57304== Conditional jump or move depends on uninitialised value(s)
> ==57304==    at 0x419919: abs_smooth_ (SPLINE.f:173)
> ==57304==    by 0x41852E: setup_ (SPLINE.f:91)
> ==57304==    by 0x4199FE: spline_ (SPLINE.f:16)
> ==57304==    by 0x41582B: read_database2_ (read_database2.f:124)
> ==57304==    by 0x403FE7: MAIN__ (pes.f:151)
> ==57304==    by 0x4066FF: main (pes.f:3)
> ==57304==  Uninitialised value was created by a stack allocation
> ==57304==    at 0x4199B3: spline_ (SPLINE.f:1)
> 
> SPLINE.f:173
>     if (x >= delta_x) then
>     
> The unuinitialized variable is the delta_x which was passed from setup
> (SPLINE.f:91):
> call abs_smooth(m4 - m3, delta_x, w1)
> and was itself allocated on the stack at the beginning of spline but is
> not initialized anywhere as far as I can see. So I set it to 0.0d0 (the
> default for ifort).
> 
> and one more which should be harmless...
> ==57389== Conditional jump or move depends on uninitialised value(s)
> ==57389==    at 0x47213EC5: bcmp (vg_replace_strmem.c:1113)
> ==57389==    by 0x474A3B7A: _gfortran_compare_string
> (string_intrinsics_inc.c:98)
> ==57389==    by 0x41677F: read_outputst_ (read_outputst.f:37)
> ==57389==    by 0x4048E2: MAIN__ (pes.f:222)
> ==57389==    by 0x4066FF: main (pes.f:3)
> ==57389==  Uninitialised value was created by a stack allocation
> ==57389==    at 0x416559: read_outputst_ (read_outputst.f:1)
> 
> Best regards
> Pavel
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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