I guess your case.int (and thus the dos files) is wrong.
The output says:
Valence orbitals according to periodic table data:
Ti4s3d
O 2s2p
so we need the Ti 4s and 3d PDOS and O 2s,2p PDOS (and the total DOS)
You always have to define the "chemical valence orbitals", but not all
possible PDOS.
Am 10.07.2018 um 16:54 schrieb Pavel Ondračka:
So after applying the suggested compilation fixes (+ the one
uninitialized variable fix suggested later) I started to test the pes
program. My testcase was simple anatase TiO2. The program finishes
fine, however the spectrum is strange (looks like the Ti3p peak is
almost invisible). So I run with valgrind to see if there are some
obvious errors.
--------------------
==16577== Conditional jump or move depends on uninitialised value(s)
==16577== at 0x40DD43: read_database2_ (read_database2.f:26)
==16577== by 0x402CE3: MAIN__ (pes.f:151)
==16577== by 0x40176C: main (pes.f:3)
==16577== Uninitialised value was created by a stack allocation
==16577== at 0x40DC5A: read_database2_ (read_database2.f:1)
ios is used uninitialized at
read_database2.f:26 do while (ios == 0)
-------------------
==22496== Conditional jump or move depends on uninitialised value(s)
==22496== at 0x41054E: abs_smooth (SPLINE.f:170)
==22496== by 0x41054E: setup_ (SPLINE.f:88)
==22496== by 0x41099C: spline_ (SPLINE.f:15)
==22496== by 0x40E791: read_database2_ (read_database2.f:111)
==22496== by 0x402CE3: MAIN__ (pes.f:151)
==22496== by 0x40176C: main (pes.f:3)
==22496== Uninitialised value was created by a stack allocation
==22496== at 0x410980: spline_ (SPLINE.f:1)
this is the delta_x variable first defined in SPLINE and passed down to
setup in
SPLINE.f:15 call setup(delta_x,X,F,N,strt,stp,J,interpolation)
further down to abs_smooth at:
SPLINE.f:88 call abs_smooth(m4 - m3, delta_x, w1)
where it is finally used in:
SPLINE.f:170 if (x >= delta_x) then
without initialization
-------------------
==29640== Conditional jump or move depends on uninitialised value(s)
==29640== at 0x40E3EA: unpolarized (read_database2.f:153)
==29640== by 0x40E3EA: read_database2_ (read_database2.f:79)
==29640== by 0x402CE3: MAIN__ (pes.f:151)
==29640== by 0x40176C: main (pes.f:3)
==29640== Uninitialised value was created by a stack allocation
==29640== at 0x40DC5A: read_database2_ (read_database2.f:1)
This is the counter variable at
read_database2.f:153 do I=1,counter
even though is should initialized at
read_database2.f:40 counter = 0
the line was not reached at this point, since it is guarded by several
ifs so it is possible that in some cases the variable can stay
uninitialized. Should ever the counter be 0 at the read_database2.f:153
line?
--------------------------
==22325== Conditional jump or move depends on uninitialised value(s)
==22325== at 0x4801F7A0: __multf3 (in /usr/lib64/libgcc_s-8-
20180502.so.1)
==22325== by 0x41251F: unpolarized_ (read_database2.f:155)
==22325== by 0x412E4A: read_database2_ (read_database2.f:79)
==22325== by 0x403414: MAIN__ (pes.f:151)
==22325== by 0x40560A: main (pes.f:3)
==22325== Uninitialised value was created by a stack allocation
==22325== at 0x4125C9: read_database2_ (read_database2.f:1)
This is the unitialized beta variable. Obviously similar to the above
warning we somehow missed the initialization block starting at
read_database2.f:46 and ending at read_database2.f:56 and there are
more troubles ahead (another 1000+ valgrind warnings).
At this moment I stopped since I suspect something went wrong earlier
and there is no reason to debug codepaths which should probably never
be reached. It is possible that I messed something in the
initialization or my input files are not in order...
The complete output looks like this:
================================================
Please enter the excitation energy (ev):
1486.6
nat: 2
mult: 2 4
aname :Ti O
_______
Valence orbitals according to periodic table data:
Ti4s3d
O 2s2p
___________
opening 9 100k_7Rk_PBE.dos2ev
opening 10 100k_7Rk_PBE.dos3ev
________________
Valence Partial orbital found in case.DOS file:
Ti4s 1
Ti3d 1
O 2s 2
O 2p 2
____________________
Enter database (default: 1)
1 Total cross section & Asymmetry & Non-dipole parameters 100-10000
eV
(Trzhaskovskaya etal., Unpolarized & linearly polarized X-ray
source)
Recommended option !
2 Total cross section 10-1500eV
(Yeh & Lindau 1985; Unpolarized X-ray source)
3 No cross sections (for testing renormalization)
1
________________
Enter Calulation Scheme (default: 1)
1 Unpolarized X-ray source (general)
Linearlly polarized X-ray source
2 Dipole & NON Dipole - parallel
3 Dipole - perpendicular
4 Dipole & NON Dipole - perpendicular
5 LDAD
1
__________________________________
Partial Orbital Cross section
Ti4s 0.54346D-01
Ti3d 0.54346D-01
O 2s 0.54346D-01
O 2p 0.54346D-01
________________
Continue with q_sphere?(Recommended)(Y/n)
y
Partial Orbital Average q_sphere
Ti4s 0.73799998D-01
Ti3d 0.72439998D+00
O 2s 0.87150002D+00
O 2p 0.79375005D+00
_____________________
Optimize q_sphere?(Y/n)
n
100k_7Rk_PBE.pes1-3 is ready!
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP pes end
The int file looks like this:
Title
-5.50 0.002 1.500 0.03 # EMIN, DE, EMAX, Gauss-broadening(>de)
17 N 0.000 # NUMBER OF DOS-CASES below, G/L/B
broadening (Ry)
0 1 total # atom, case=column in qtl-header, label
1 1 Atom1 tot
1 2 Atom1 s
1 3 Atom1
1 4 Atom1
1 5 Atom1
1 6 Atom1
1 7 Atom1
1 8 Atom1
1 9 Atom1
1 10 Atom1
2 1 Atom2
2 2 Atom2
2 3 Atom2
2 4 Atom2
2 5 Atom2
2 6 Atom2
With the corresponding lines from qtl file:
JATOM 1 MULT= 2 ISPLIT= 3 tot,s,p,pxy,pz,d,dz2,d(x2-
y2),d(yz+xz),dxy,
JATOM 2 MULT= 4 ISPLIT= 2 tot,s,p,px,py,pz,
So hopefully my input should be fine...
Any help will be appreciated.
Best regards
Pavel
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