The ABINIT Users Mailing List ( CLOSED )

[timothy.french@yale.edu]

Hello All
I'm trying to run a frequency-dependent dielectric tensor calculation in 
ANADDB, but the program crashes mid-calculation every time I try to run it.  
I've run it on DOS/Windows on both a Windows 98 and a Windows2000 machine.  
I've also used both versions of ABINIT/ANADDB available for that platform 
(v4.1.2 and v4.2.3). 
The actual errors I get are from Windows and not ABINIT/ANADDB.  They show up 
in a message box with a "red x" that read:
w98 machine:  "ANADDB caused an invalid page fault in module KERNEL32.DLL at 
017f:bff7a4b2"
w2000 machine:  "The instruction at '0x0047b452' referenced memory at 
'0x02f01b90'.  The memory could not be 'written'."  Upon clicking <cancel> to 
debug, I get a similar message but the addresses are '0x77f585c0' and 
'0x00000000', respectively.  Clicking <cancel> again sends it into an 
infinite loop of message boxes with the same message and the addresses 
'0x77f57ec4' and '0x00000000'.

Any suggestions on what's going wrong or how to fix it?  Do I need to run it 
on a Unix-based machine?  I've included more information about my log and 
.out files below.
Thanks
-Tim

MORE INFORMATION--If even more is needed, let me know and i'll try to supply 
it
.out file from ANADDB 
-It completes the Header about the program
-Completes "echo input variables"
-Completes "read the DDB info and perform some checks"
-Completes "dielectric tensor and effective charges"
-Begins "treat the first list of vectors"
   -Finished phonon energies in Ha
   -Writes some phonon freq's in cm-1...and then it just ends mid frequencies
----------------------------------------------
log file from ANADDB
-Gets as far as .out file
-Completes Header, echo, read DDB.
-Under Dielec/eff chgs
   -Lots of COMMENTS under the gtblk9 command
      -"The blok 1 does not match the requirement because it lacks the 
element with idir1, ipert1, idir2, ipert2, index= 1 1 1 3813987", for example.
-Begins treating vectors
   -Ends partway through writing phonon wavelengths.
-------------------------------------------
.in file from ABINIS
-Based off of tutorial 5.5, t55.in, i believe.  Calculating E field and 
phonon in one .in file
-Text of .in file for ABINIS, which completes its calculation without 
crashing:
ndtset 3

#Grst
kptopt1 1
tolvrs1 1.0d-18
iscf1 5

#ddk
rfelfd2 2
rfdir2 1 0 0
nqpt2 1
qpt2 0.0 0.0 0.0
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-22

#Phons
rfphon3 1
rfatpol3 1 36
rfdir3 1 1 1
nqpt3 1
qpt3 0.0 0.0 0.0
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-8
iscf3 5

##################################################################
#Common inputs

acell 15.303 11.250 16.350
angdeg 90 124.40 90

ntypat 2
znucl 6 1

natom 36
typat 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 2 2 2 

xred
 0.08232 0.01856 0.32836
 0.11295 0.16384 0.22289
 0.04799 0.10518 0.03714
 0.07656 0.25183 -0.07582
 -0.01320 -0.19021 0.25460
 0.12420 0.05890 0.45540
 0.17870 0.030560 0.27110
 0.14180 0.39070 -0.02360
 -0.03330 -0.29520 0.33130
 -0.04799 -0.10518 -0.03714
 0.01320 0.19021 -0.25460
 -0.07656 -0.25182 0.07582
 -0.11295 -0.16384 -0.22289
 -0.08232 -0.1859 -0.32836
 0.03330 0.29520 -0.33130
 -0.14180 -0.39070 0.02360
 -0.17870 -0.30560 -0.27110
 -0.12420 -0.05890 -0.4554
 0.41768 0.51856 -0.32836
 0.38705 0.66384 -0.22289
 0.45201 0.60518 -0.03714
 0.42344 0.75183 0.07582
 0.5132 0.30979 -0.2546
 0.3758 0.5589 -0.4554
 0.3213 0.53056 -0.2711
 0.3582 0.8907 0.0236
 0.5333 0.2048 -0.3313
 0.54799 0.39482 0.03714
 0.4868 0.69021 0.2546
 0.57656 0.24818 -0.07582
 0.61295 0.33616 0.22289
 0.58232 0.48141 0.32836
 0.4667 0.7952 0.3313
 0.6418 0.1092 -0.0236
 0.6787 0.1944 0.2711
 0.6242 0.4411 0.4554

occopt 0
nband 48
occ 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 
2 2 2 2 2 2 2 2 2 2 2

ixc 1

ecut 3.0

nstep 50
diemac 2.54
-------------------------------------------
.in file for ANADDB
-This is the corresponding .in file for ANADDB from the above ABINIS 
calculation

dieflag 1
frmin 0.0
frmax 4.5656d-4

nfreq 10

nph1l 1
qph1l 0.0 0.0 0.0 1.0

nph2l 1
qph2l 0.0 0.0 0.0 0.0