Re: [Wien] hyperfine field question in ORB package for the aluminum
The hyperfine field for a metal is coming mainly from the contact term due to the induced spin-polarization by the magnetic field. You should notice, that a field of 9 T is (for theoretical calculations) an extremely small field, causing a very small spin-splitting of the states near EF, which causes the HFF. I suppose all you see is numerical noise. Since only the states at EF are of interest (the field can only reoccupy states within a few mRy (or less) around EF), you need to converge your calculation with respect to: a) the k-mesh (test MUCH larger meshes (1, 5 10 k or more) b) the magnetic field (increase it and test fields up to 1000 T), You are not interested in the absolute number, but in ppm, i.e. the relative induced field. c) The angular momentum component of the hFF introduced by case.vorbup/dn is NOT correct. I would even suggest that you put l=0 to minimize the effect (or use-orbc with case.vorbup/dn , where all elements are set to zero.) d) In principle the orbital contribution should be obtainable from the NMR-module of wien2k_13. However, also there we observed for metals that it is very hard to converge with respect to k-mesh and the final results (sum of spin and orbital contribution) does not seem right, while spin-only has the correct magnitude (within 10% of the experiment). This is an unresolved issue for us so far. Am 07.10.2013 04:01, schrieb Jing-Han Chen: Dear WIEN2k users and authors We are currently working on the hyperfine field calculation by using ORB package. In fcc aluminum case, we got 0.154 (KGAUSS) when the following case.inorb and case.indm are used case.inorb 3 1 0nmod, natorb, ipr PRATT, 1.0mixmod, amix 1 1 0 iatom nlorb, lorb 9.Bext in T 0. 0. 1.direction of Bext in terms of lattice vectors case.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index In order to confirm how the magnetic field is applied for the multiple sites crystal, we made aluminum as a simple cubic with 4 inequivalent sites and we believe it should be physically identical to fcc. The following case.inorb and case.indm are used. case.inorb 3 4 0nmod, natorb, ipr PRATT, 1.0mixmod, amix 1 1 0 iatom nlorb, lorb 2 1 0 iatom nlorb, lorb 3 1 0 iatom nlorb, lorb 4 1 0 iatom nlorb, lorb 9.Bext in T 0. 0. 1.direction of Bext in terms of lattice vectors case.indm -9. Emin cutoff energy 4 number of atoms for which density matrix is calculated 1 1 0 index of 1st atom, number of L's, L1 2 1 0 index of 1st atom, number of L's, L1 3 1 0 index of 1st atom, number of L's, L1 4 1 0 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Both fcc and simple cubic are run by the same way (-orb -cc 0.1). A complete different HFFs are obtained as the following :HFF001:0.059 0.000 0.001 0.060 (KGAUSS) :HFF002: -1.193 0.000 -0.010 -1.204 (KGAUSS) :HFF003:1.681 0.000 0.011 1.692 (KGAUSS) :HFF004:0.046 0.000 0.001 0.047 (KGAUSS) We got four different HFFs which we thought they are supposed to be the same. Also all of them are very far from the fcc result (0.154 KGAUSS). Does anyone know why it happens? Any suggestion and comment are appreciated. -- Jing-Han Chen Graduate Student Department of Physics Texas AM University 4242 TAMU College Station TX 77843-4242 jhc...@tamu.edu mailto:jhc...@tamu.edu jhc...@tamu.edu mailto:jhc...@tamu.edu / http://people.physics.tamu.edu/jhchen/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Segmentation fault in f7splt (lapw2)
Dear WIEN2k mailing list, this is a follow up to thread compilation problems on AIX with xlf90. I've finally managed to compile WIEN2k_13 on AIX 5.3, however I'm now getting a segfault when running lapw2. Segmentation fault in f7splt at line 51 in file ($t1) could not read f7splt.f (dbx) where f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm = 0.0028448010014590045, num = 1, coord = ' ', dmat = (...)), line 51 in f7splt.f csplit(0xfd8f50c, 0xfd8f510, 0xfd8a718, 0xfd8976c, 0xfd8f67c, 0x11023fe30, 0x110250590, 0x110260cf0), line 78 in csplit.f l2main(0xfffe340, 0xfffdb84, 0xfffe518, 0x1101ac4b0, 0x11b88, 0xfffdb80, 0xfffdb90, 0xfffdc48), line 1313 in l2main_tmp_.F lapw2(), line 605 in lapw2_tmp_.F The corresponding lines looks like this: 51 dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ 52 blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ 53 alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+ 54 blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3) ) / mult Going through all the variables shows suspicious value of ipip = -2147483648, which is used as array index for pi12lo an pe12lo causing the segfault. By grepping through SRC_lapw2 directory I can see, that all other subroutines which use ipip do something like this: $grep ipip= * csplit.f: ipip=max(ilo(l),1) d5splt.f: ipip=max(ilo(2),1) p3splt.f: ipip=max(ilo(1),1) I'm wondering if there is some similar initialization statement missing in f7splt.f and what should be ipip set to? Also I hope this isn't just some result of my inexperienced efforts to make WIEN compile on ancient AIX 5.3 or some other bad configuration. Best regards Pavel Ondračka ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Plane average potential for surface
Dear Salman,
I attached a set of files used to produce a 3D slices of potential (or
e-density) along Z-axis using LAPW5 and MATLAB.
t-Se.in5c_tmpl is a template input file for LAPW5.
run_lapw5.sh is a script that will generate a set of input files, will
run LAPW5 using them and store the results as a set of case.rho_.###
files, where ### is a slice number [1...N]. You will need to edit the
INPUT PARAMETERS section in order to provide your geometry, case name
and identify complex calculation.
avrg_potential.m is a MATLAB script that will read case.rho_.###
files (again the Load data section needs your input) and shape them into
a 3D array.
After that you can do with this array what you want.
Sorry in advance, if you find the script not very user-friendly and well
commented. It was never meant for external users. Feel free to modify
it, if needed.
Best regards
Oleg
On 06/10/2013 1:17 PM, Salman Zarrini wrote:
Dear Oleg,
Thank you for your answer, I know how to get case.vcoul by adjusting
case.in0 and then lapw0 and lapw5, however what I am interested in is
variationof coulomb potential respect to just one dimension where vacuum
and slab are elongated(V-Z). An example of such a plot as well as my
case.vcoul, case.rho and case.struct have been enclosed.
Cheers,
Salman
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: oru...@lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/
% This programm reads the potential from *.rho_* files and performs
% its averaging
%
% (c) 02.12.2008 by Oleg Rubel
clear all;
%
% Load data
%
fprefix = 't-Se.rho_.'; % name of the WIEN2k 'case'
nZ = 200; % number of slices alonz Z axis
nX = 17;
nY = 17;
nZstep = 19; % thickness of a pice for averaging
V = zeros( nX , nY , nZ ); % allocate V
% Read potential from different slices
for j = 0 : nZ-1
fname = sprintf('%s%s%s', fprefix, num2str(j));
V(:,:,j+1) = reshape( load(fname) , nX , nY ); % check! can be '...nY,nX)'
end;
mean(mean(mean(V)))
%
% Perform averaging along Z
%
Vavg = zeros( nZ-nZstep , 1 );
z = zeros( nZ-nZstep , 1 );
for j = 1 : nZ-nZstep
z(j) = j;
Vsub = V(:,:,j:j+nZstep);
Vsub2 = Vsub(:);
Vavg(j) = mean( Vsub2 );
end;
plot(z,Vavg)
stop
#!/bin/sh
#
# This script is intended to build a 3D map of potential (or electron
# density) of a supercell by running 'lapw5' programm of WIEN2k
#
# (c) 21.03.2008 by Oleg Rubel
# INPUT PARAMETERS #
fprefix='t-Se'
fsuffix='c'
dev=1000 # devisor
a=`echo | awk '{print 8.25}'` # lattice constant along X [Bohr]
b=`echo $a` #Y
c=`echo | awk '{print 94.1584}'` #Z
meshStep=`echo | awk '{print 0.47}'` # mesh step in Bohr
##
# PRINT INPUT PARAMETERS #
##
echo INPUT PARAMETERS:
echo fprefix = $fprefix
echo fsuffix = $fsuffix
echo dev = $dev
echo a = $a [Bohr]
echo b = $b [Bohr]
echo c = $c [Bohr]
echo meshStep = $meshStep [Bohr]
#
# DETERMINE NUMBER OF DIVISIONS #
#
echo CALCULATED VALUES:
nX=`echo $a $meshStep | awk '{printf %i, $1/$2}'`
nY=`echo $b $meshStep | awk '{printf %i, $1/$2}'`
nZ=`echo $c $meshStep | awk '{printf %i, $1/$2}'`
echo nX = $nX
echo nY = $nY
echo nZ = $nZ
#
# MAIN LOOP #
#
for (( i = 0; i = nZ-1; i++ ))
do
echo i = $i of `expr $nZ - 1`
origin1=0
origin2=0
origin3=`echo $nZ $dev $i | awk '{printf %i, (1.0/$1)*$2*$3}'`
echo origin = $origin1 , $origin2 , $origin3
xend1=`echo $nX $dev | awk '{printf %i, (1.0-1.0/$1)*$2}'`
xend2=0
xend3=$origin3
echo xend = $xend1 , $xend2 , $xend3
yend1=0
yend2=`echo $nY $dev | awk '{printf %i, (1.0-1.0/$1)*$2}'`
yend3=$origin3
echo yend = $yend1 , $yend2 , $yend3
sed s/origin1/${origin1}/g;\
s/origin2/${origin2}/g;\
s/origin3/${origin3}/g;\
s/dev/${dev}/g;\
s/xend1/${xend1}/g;\
s/xend2/${xend2}/g;\
s/xend3/${xend3}/g;\
s/yend1/${yend1}/g;\
s/yend2/${yend2}/g;\
s/yend3/${yend3}/g;\
s/nX/${nX}/g;\
s/nY/${nY}/g ${fprefix}.in5${fsuffix}_tmpl ${fprefix}.in5${fsuffix}
sleep 1
# run 'lapw5(c)'
echo run lapw5${fsuffix} lapw5.def
lapw5${fsuffix} lapw5.def
sleep 3
echo cp ${fprefix}.rho ${fprefix}.rho_${i}
cp ${fprefix}.rho ${fprefix}.rho.${i}
echo cp ${fprefix}.in5${fsuffix} ${fprefix}.in5${fsuffix}.${i}
cp ${fprefix}.in5${fsuffix} ${fprefix}.in5${fsuffix}.${i}
echo reformat ${fprefix}.rho.${i} | sed '/^$/d' ${fprefix}.rho_.${i}
reformat ${fprefix}.rho.${i} | sed '/^$/d' ${fprefix}.rho_.${i}
done
echo end script
exit
origin1origin2origin3 dev
xend1 xend2 xend3dev
Re: [Wien] Plane average potential for surface
Dear Salman,
I attached a set of files used to produce a 3D slices of potential (or
e-density) along Z-axis using LAPW5 and MATLAB.
t-Se.in5c_tmpl is a template input file for LAPW5.
run_lapw5.sh is a script that will generate a set of input files, will
run LAPW5 using them and store the results as a set of case.rho_.###
files, where ### is a slice number [1...N]. You will need to edit the
INPUT PARAMETERS section in order to provide your geometry, case name
and identify complex calculation.
avrg_potential.m is a MATLAB script that will read case.rho_.###
files (again the Load data section needs your input) and shape them into
a 3D array.
After that you can do with this array what you want.
Sorry in advance, if you find the script not very user-friendly and well
commented. It was never meant for external users. Feel free to modify
it, if needed.
Best regards
Oleg
P.S. I realized that email systems block shell scripts. You need to
rename run_lapw5.hs - run_lapw5.sh
On 06/10/2013 1:17 PM, Salman Zarrini wrote:
Dear Oleg,
Thank you for your answer, I know how to get case.vcoul by adjusting
case.in0 and then lapw0 and lapw5, however what I am interested in is
variationof coulomb potential respect to just one dimension where vacuum
and slab are elongated(V-Z). An example of such a plot as well as my
case.vcoul, case.rho and case.struct have been enclosed.
Cheers,
Salman
--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: oru...@lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/
% This programm reads the potential from *.rho_* files and performs
% its averaging
%
% (c) 02.12.2008 by Oleg Rubel
clear all;
%
% Load data
%
fprefix = 't-Se.rho_.'; % name of the WIEN2k 'case'
nZ = 200; % number of slices alonz Z axis
nX = 17;
nY = 17;
nZstep = 19; % thickness of a pice for averaging
V = zeros( nX , nY , nZ ); % allocate V
% Read potential from different slices
for j = 0 : nZ-1
fname = sprintf('%s%s%s', fprefix, num2str(j));
V(:,:,j+1) = reshape( load(fname) , nX , nY ); % check! can be '...nY,nX)'
end;
mean(mean(mean(V)))
%
% Perform averaging along Z
%
Vavg = zeros( nZ-nZstep , 1 );
z = zeros( nZ-nZstep , 1 );
for j = 1 : nZ-nZstep
z(j) = j;
Vsub = V(:,:,j:j+nZstep);
Vsub2 = Vsub(:);
Vavg(j) = mean( Vsub2 );
end;
plot(z,Vavg)
stop
#!/bin/sh
#
# This script is intended to build a 3D map of potential (or electron
# density) of a supercell by running 'lapw5' programm of WIEN2k
#
# (c) 21.03.2008 by Oleg Rubel
# INPUT PARAMETERS #
fprefix='t-Se'
fsuffix='c'
dev=1000 # devisor
a=`echo | awk '{print 8.25}'` # lattice constant along X [Bohr]
b=`echo $a` #Y
c=`echo | awk '{print 94.1584}'` #Z
meshStep=`echo | awk '{print 0.47}'` # mesh step in Bohr
##
# PRINT INPUT PARAMETERS #
##
echo INPUT PARAMETERS:
echo fprefix = $fprefix
echo fsuffix = $fsuffix
echo dev = $dev
echo a = $a [Bohr]
echo b = $b [Bohr]
echo c = $c [Bohr]
echo meshStep = $meshStep [Bohr]
#
# DETERMINE NUMBER OF DIVISIONS #
#
echo CALCULATED VALUES:
nX=`echo $a $meshStep | awk '{printf %i, $1/$2}'`
nY=`echo $b $meshStep | awk '{printf %i, $1/$2}'`
nZ=`echo $c $meshStep | awk '{printf %i, $1/$2}'`
echo nX = $nX
echo nY = $nY
echo nZ = $nZ
#
# MAIN LOOP #
#
for (( i = 0; i = nZ-1; i++ ))
do
echo i = $i of `expr $nZ - 1`
origin1=0
origin2=0
origin3=`echo $nZ $dev $i | awk '{printf %i, (1.0/$1)*$2*$3}'`
echo origin = $origin1 , $origin2 , $origin3
xend1=`echo $nX $dev | awk '{printf %i, (1.0-1.0/$1)*$2}'`
xend2=0
xend3=$origin3
echo xend = $xend1 , $xend2 , $xend3
yend1=0
yend2=`echo $nY $dev | awk '{printf %i, (1.0-1.0/$1)*$2}'`
yend3=$origin3
echo yend = $yend1 , $yend2 , $yend3
sed s/origin1/${origin1}/g;\
s/origin2/${origin2}/g;\
s/origin3/${origin3}/g;\
s/dev/${dev}/g;\
s/xend1/${xend1}/g;\
s/xend2/${xend2}/g;\
s/xend3/${xend3}/g;\
s/yend1/${yend1}/g;\
s/yend2/${yend2}/g;\
s/yend3/${yend3}/g;\
s/nX/${nX}/g;\
s/nY/${nY}/g ${fprefix}.in5${fsuffix}_tmpl ${fprefix}.in5${fsuffix}
sleep 1
# run 'lapw5(c)'
echo run lapw5${fsuffix} lapw5.def
lapw5${fsuffix} lapw5.def
sleep 3
echo cp ${fprefix}.rho ${fprefix}.rho_${i}
cp ${fprefix}.rho ${fprefix}.rho.${i}
echo cp ${fprefix}.in5${fsuffix} ${fprefix}.in5${fsuffix}.${i}
cp ${fprefix}.in5${fsuffix} ${fprefix}.in5${fsuffix}.${i}
echo reformat ${fprefix}.rho.${i} | sed '/^$/d' ${fprefix}.rho_.${i}
reformat ${fprefix}.rho.${i} | sed '/^$/d' ${fprefix}.rho_.${i}
done
Re: [Wien] Segmentation fault in f7splt (lapw2)
I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. On Oct 7, 2013 3:00 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Dear WIEN2k mailing list, this is a follow up to thread compilation problems on AIX with xlf90. I've finally managed to compile WIEN2k_13 on AIX 5.3, however I'm now getting a segfault when running lapw2. Segmentation fault in f7splt at line 51 in file ($t1) could not read f7splt.f (dbx) where f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm = 0.0028448010014590045, num = 1, coord = ' ', dmat = (...)), line 51 in f7splt.f csplit(0xfd8f50c, 0xfd8f510, 0xfd8a718, 0xfd8976c, 0xfd8f67c, 0x11023fe30, 0x110250590, 0x110260cf0), line 78 in csplit.f l2main(0xfffe340, 0xfffdb84, 0xfffe518, 0x1101ac4b0, 0x11b88, 0xfffdb80, 0xfffdb90, 0xfffdc48), line 1313 in l2main_tmp_.F lapw2(), line 605 in lapw2_tmp_.F The corresponding lines looks like this: 51 dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ 52 blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ 53 alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+ 54 blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3) ) / mult Going through all the variables shows suspicious value of ipip = -2147483648, which is used as array index for pi12lo an pe12lo causing the segfault. By grepping through SRC_lapw2 directory I can see, that all other subroutines which use ipip do something like this: $grep ipip= * csplit.f: ipip=max(ilo(l),1) d5splt.f: ipip=max(ilo(2),1) p3splt.f: ipip=max(ilo(1),1) I'm wondering if there is some similar initialization statement missing in f7splt.f and what should be ipip set to? Also I hope this isn't just some result of my inexperienced efforts to make WIEN compile on ancient AIX 5.3 or some other bad configuration. Best regards Pavel Ondračka ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Segmentation fault in f7splt (lapw2)
Oliver Albertini píše v Po 07. 10. 2013 v 07:56 -0700: I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. Dear Oliver, thank for advice, however prtconf reports: Processor Type: PowerPC_POWER5 so I should be probably fine with -qarch=pwr5, also it's kinda strange that you fixed this by setting pwr7. I thought that those optimization flags were forward compatible... For example: IBM docs I've just googled states that -qarch=pwr3 Produces object code containing instructions that will run on the POWER5, POWER5+, POWER6, or POWER7 hardware platforms So IMHO compiling with -qarch=pwr5 for pwr7 shouldn't break anything unless some other weird stuff is going on. Best regards Pavel Ondračka On Oct 7, 2013 3:00 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Dear WIEN2k mailing list, this is a follow up to thread compilation problems on AIX with xlf90. I've finally managed to compile WIEN2k_13 on AIX 5.3, however I'm now getting a segfault when running lapw2. Segmentation fault in f7splt at line 51 in file ($t1) could not read f7splt.f (dbx) where f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm = 0.0028448010014590045, num = 1, coord = ' ', dmat = (...)), line 51 in f7splt.f csplit(0xfd8f50c, 0xfd8f510, 0xfd8a718, 0xfd8976c, 0xfd8f67c, 0x11023fe30, 0x110250590, 0x110260cf0), line 78 in csplit.f l2main(0xfffe340, 0xfffdb84, 0xfffe518, 0x1101ac4b0, 0x11b88, 0xfffdb80, 0xfffdb90, 0xfffdc48), line 1313 in l2main_tmp_.F lapw2(), line 605 in lapw2_tmp_.F The corresponding lines looks like this: 51 dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ 52 blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ 53 alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+ 54 blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3) ) / mult Going through all the variables shows suspicious value of ipip = -2147483648, which is used as array index for pi12lo an pe12lo causing the segfault. By grepping through SRC_lapw2 directory I can see, that all other subroutines which use ipip do something like this: $grep ipip= * csplit.f: ipip=max(ilo(l),1) d5splt.f: ipip=max(ilo(2),1) p3splt.f: ipip=max(ilo(1),1) I'm wondering if there is some similar initialization statement missing in f7splt.f and what should be ipip set to? Also I hope this isn't just some result of my inexperienced efforts to make WIEN compile on ancient AIX 5.3 or some other bad configuration. Best regards Pavel Ondračka ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Segmentation fault in f7splt (lapw2)
Optimization level may also be a factor. It's hard to say what the difference in compilation is for instance -O0 - -O3 - -O5. It is interesting to note that the seg fault occurs for both of us in f7splt which (I believe) is a part of the code that calculates the relative occupation of the f orbitals. I was calculating TiC when I saw that error, a system where I would not expect that code to be used. I think there are many 'unnoticed' bugs with these optimizations. For instance, compiling lapack: -O0 complies with IEEE NaN specs, while -O3 does not. But then again, it may just be a pwr5 issue. Maybe try pwr3 -O5, pwr3 -O3, pwr5 -O3, or pwr5 -O0. On Mon, Oct 7, 2013 at 9:55 AM, Pavel Ondračka pavel.ondra...@email.czwrote: Oliver Albertini píše v Po 07. 10. 2013 v 07:56 -0700: I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. Dear Oliver, thank for advice, however prtconf reports: Processor Type: PowerPC_POWER5 so I should be probably fine with -qarch=pwr5, also it's kinda strange that you fixed this by setting pwr7. I thought that those optimization flags were forward compatible... For example: IBM docs I've just googled states that -qarch=pwr3 Produces object code containing instructions that will run on the POWER5, POWER5+, POWER6, or POWER7 hardware platforms So IMHO compiling with -qarch=pwr5 for pwr7 shouldn't break anything unless some other weird stuff is going on. Best regards Pavel Ondračka On Oct 7, 2013 3:00 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Dear WIEN2k mailing list, this is a follow up to thread compilation problems on AIX with xlf90. I've finally managed to compile WIEN2k_13 on AIX 5.3, however I'm now getting a segfault when running lapw2. Segmentation fault in f7splt at line 51 in file ($t1) could not read f7splt.f (dbx) where f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm = 0.0028448010014590045, num = 1, coord = ' ', dmat = (...)), line 51 in f7splt.f csplit(0xfd8f50c, 0xfd8f510, 0xfd8a718, 0xfd8976c, 0xfd8f67c, 0x11023fe30, 0x110250590, 0x110260cf0), line 78 in csplit.f l2main(0xfffe340, 0xfffdb84, 0xfffe518, 0x1101ac4b0, 0x11b88, 0xfffdb80, 0xfffdb90, 0xfffdc48), line 1313 in l2main_tmp_.F lapw2(), line 605 in lapw2_tmp_.F The corresponding lines looks like this: 51 dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ 52 blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ 53 alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+ 54 blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3) ) / mult Going through all the variables shows suspicious value of ipip = -2147483648, which is used as array index for pi12lo an pe12lo causing the segfault. By grepping through SRC_lapw2 directory I can see, that all other subroutines which use ipip do something like this: $grep ipip= * csplit.f: ipip=max(ilo(l),1) d5splt.f: ipip=max(ilo(2),1) p3splt.f: ipip=max(ilo(1),1) I'm wondering if there is some similar initialization statement missing in f7splt.f and what should be ipip set to? Also I hope this isn't just some result of my inexperienced efforts to make WIEN compile on ancient AIX 5.3 or some other bad configuration. Best regards Pavel Ondračka ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the
Re: [Wien] Segmentation fault in f7splt (lapw2)
I can confirm that this is a real problem, which was undetected for two reasons: a) It is active ONLY when ISPLIT=15 in case.struct. Thus you must have set this manually. However, I doubt that this kind of splitting (according to +/-m) is very informative. Instead, use the qtl program ! b) In ifort uninitial variables are set to zero, so it does not seem to harm (maybe it would if you have f-LOs), but in principle it is a bug. I'm abroad and the internet connection is not stable enough to make tests, but I'll try to look into it soon. Am 07.10.2013 18:55, schrieb Pavel Ondračka: Oliver Albertini píše v Po 07. 10. 2013 v 07:56 -0700: I had the same problem when I used the wrong -qarch. I had to specify pwr7 and the default from siteconfig is pwr5. If you want to find out the system architecture issue the prtconf command. Dear Oliver, thank for advice, however prtconf reports: Processor Type: PowerPC_POWER5 so I should be probably fine with -qarch=pwr5, also it's kinda strange that you fixed this by setting pwr7. I thought that those optimization flags were forward compatible... For example: IBM docs I've just googled states that -qarch=pwr3 Produces object code containing instructions that will run on the POWER5, POWER5+, POWER6, or POWER7 hardware platforms So IMHO compiling with -qarch=pwr5 for pwr7 shouldn't break anything unless some other weird stuff is going on. Best regards Pavel Ondračka On Oct 7, 2013 3:00 AM, Pavel Ondračka pavel.ondra...@email.cz wrote: Dear WIEN2k mailing list, this is a follow up to thread compilation problems on AIX with xlf90. I've finally managed to compile WIEN2k_13 on AIX 5.3, however I'm now getting a segfault when running lapw2. Segmentation fault in f7splt at line 51 in file ($t1) could not read f7splt.f (dbx) where f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm = 0.0028448010014590045, num = 1, coord = ' ', dmat = (...)), line 51 in f7splt.f csplit(0xfd8f50c, 0xfd8f510, 0xfd8a718, 0xfd8976c, 0xfd8f67c, 0x11023fe30, 0x110250590, 0x110260cf0), line 78 in csplit.f l2main(0xfffe340, 0xfffdb84, 0xfffe518, 0x1101ac4b0, 0x11b88, 0xfffdb80, 0xfffdb90, 0xfffdc48), line 1313 in l2main_tmp_.F lapw2(), line 605 in lapw2_tmp_.F The corresponding lines looks like this: 51 dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ 52 blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ 53 alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+ 54 blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3) ) / mult Going through all the variables shows suspicious value of ipip = -2147483648, which is used as array index for pi12lo an pe12lo causing the segfault. By grepping through SRC_lapw2 directory I can see, that all other subroutines which use ipip do something like this: $grep ipip= * csplit.f: ipip=max(ilo(l),1) d5splt.f: ipip=max(ilo(2),1) p3splt.f: ipip=max(ilo(1),1) I'm wondering if there is some similar initialization statement missing in f7splt.f and what should be ipip set to? Also I hope this isn't just some result of my inexperienced efforts to make WIEN compile on ancient AIX 5.3 or some other bad configuration. Best regards Pavel Ondračka ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
