[Pw_forum] failure with npool
Eduardo Ariel Menendez Proupin wrote: 1 > from addusdens_r : error # 1 > expected 360., found 101.25021916: wrong charge actually it looks like the charge is good: it is the test that is wrong! quick fix: diff -w -i -b -r1.37 PW/realus.f90 1472c1472 < USE mp_global,ONLY : intra_pool_comm --- > USE mp_global,ONLY : intra_pool_comm, inter_pool_comm 1526a1527 > CALL mp_sum( charge , inter_pool_comm ) P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] LDA+U
Dear Ali, your email is confusing so I don't know if I will be able to answer. calculations of U on isolated atoms are problematic (why do you want to do that?) because the system has a discrete set of energy levels and so linear response based on the continuum variation of on-site occupations have little meaning. Also there is no way the electrons can move on other energy levels when you perturb entire l multiplets unless the pertubation is of the same order of the energy difference. yes if you compute the U in the bulk (a supercell is a bulk calculation) you obtain a different value. you actually need to study the convergence of U with the size of the supercell used in its calculation. hope this helps. regards, Matteo ali kazempour wrote: > Dear all > My results after doing LDA+U is very strange for isolated Ti atoms. > For d(alpha)/d(n) I see discontinuities .is our result true? And is > any way to correct that? > Another question:If our calculation for U instead in the bulk, would > be done in big supercell, Do I get different value for U or both are same? > thanks a lot > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- %%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056Fax +1 612 626 7246 %%%
[Pw_forum] failure with npool
Eduardo Ariel Menendez Proupin wrote: > Testing the speed, version 4.1 is a bit slower than 4.0.4 (about 9% > more time in this benchmark: 39.5 vs 36 minutes, using 32 cpus). I don't see any good reason why this should happen. Not that I trust timings. Not since I saw one job running 15% slower after removal of a variable THAT WASN'T EVEN USED. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] failure with npool
In data 27 luglio 2009 alle ore 17:44:43, Eduardo Ariel Menendez Proupin ha scritto: > tqr = .true. Dear Eduardo, I knew real-space augmentation + pools had some problem, I thought I had fixed it though. I'll have a look at it as soon as possible, although it may take more than a while. best regards P.S. If someone who knows both pool parallelization and real space augmentation could have a look it would be helpful -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] Dear all, can someone tell me why my force for the relax calculation get to NAN?
.0 2.0 0.0
0.0 0.0 7.0
K_POINTS {automatic}
6 6 1 0 0 0Cu 1.0 -0.010730065 -0.508502844
Cu 0.0 1.012342787 -0.487244546
Cu 1.0 1.010730065 -0.508502844
Cu 1.490150189 0.5 -0.484981840
Cu 0.485102831 1.5 -0.513536013
Cu 1.514897169 1.5 -0.513536013
Cu 1.520270770 0.010025581 -1.092991536
Cu 0.479729230 0.989974419 -1.092991536
Cu 1.520270770 0.989974419 -1.092991536
Cu 1.0 0.5 -1.032716156
Cu 0.0 1.5 -1.243320618
Cu 1.0 1.5 -1.039781621
N1.0 -0.001186178 -1.063754946
N0.0 0.966514341 -1.300651193
N1.0 1.001186178 -1.063754946
CELL_PARAMETERS
2.0 0.0 0.0
0.0 2.0 0.0
0.0 0.0 7.0
K_POINTS {automatic}
12 12 1 0 0 0
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[Pw_forum] Dear all, anybody knows what is the unit for the spin polarzation and charge density for the plotting file provided by pp.x?
Hi, Dear all, currently I am trying to use the output file from pp.x for the spin polarization and charge density to calculate the spin polarization and charge sit on each atom. Does anybody know what is the unit for the densities in the output file of pp.x both for spin polarization and charge density? A lot of Thanks Best Wen Shen Ph.D Candidate Georgetown University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090727/2817b67f/attachment.htm
[Pw_forum] About fhi2upf.x
Checking spinorbit...passed Checking spinorbit, step 2 ...passed Checking uspp1-coulomb...passed Checking uspp1...passed Checking uspp2...discrepancy in pressure detected Reference: -30.68, You got: -30.67 Checking uspp-cg...passed Checking uspp...discrepancy in pressure detected Reference: 0.61, You got: 0.60 Checking uspp, step 2 ...passed Checking uspp-mixing_localTF...passed Checking uspp-mixing_ndim...passed Checking uspp-mixing_TF...passed Checking uspp-singlegrid...passed Checking vc-relax1...passed Checking vc-relax2...passed Checking vc-relax3...passed Checking vc-relax4...passed Checking vdw...passed pwscf 4.0 compiled with ifort 9.1 cmkl9.0 mpich-1.2.7p , run on 4 nodes. Are these results OK? I am going to do some phonon concerned calculation. Are these divergence acceptable? Thanks Zhou bo 2009.7.27 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090727/5abd81ab/attachment.htm
[Pw_forum] surface band structure and dos
Dear Motochi Isaac: The PWcond code provides the complex band structures of the leads, that is the Bloch states with complex kz in the direction of transport, describing wave functions exponentially growing or decaying in the z direction. Maybe you can get what you want by using PWcond code. Yours sincerely. ?? Hui Wang Nankai University, Tianjin, China On 7/27/09, isaac motochi wrote: > > Hi forum friends, > Could anyone please assist me with information on how one can calculate > band structure and density of states on say a 5 bilayer surface > > Motochi Isaac > Moi University-Kenya > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090727/1498ed6c/attachment.htm
[Pw_forum] failure with npool
On Mon, 2009-07-27 at 17:53 +0200, Paolo Giannozzi wrote: > Eduardo Ariel Menendez Proupin wrote: > > > Testing the speed, version 4.1 is a bit slower than 4.0.4 (about 9% > > more time in this benchmark: 39.5 vs 36 minutes, using 32 cpus). > > I don't see any good reason why this should happen. Not that I trust memory alignment of data structures and arrays. particularly with intel fortran, the compiler will automatically try to use SSE instructions instead of regular FP math, as those can process two double precision numbers at the same time. however, SSE requires 16-byte aligned data or you take a performance hit, but the standard malloc usually only returns 8-byte aligned data. > timings. Not since I saw one job running 15% slower after removal of > a variable THAT WASN'T EVEN USED. depends on where the variable was placed. if it was in a place, where the compiler was not allowed to optimize it away, than you can run into exactly the alignment issue that i was mentioning. cheers, axel. > > P. -- === Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 === If you make something idiot-proof, the universe creates a better idiot.
[Pw_forum] failure with npool
0000.737565413 Se0.00.00.837565413 Se0.00.00.937565413 Se0.652900.195160.087565394 Se0.652900.195160.187565394 Se0.652900.195160.287565394 Se0.652900.195160.387565394 Se0.652900.195160.487565394 Se0.652900.195160.587565394 Se0.652900.195160.687565394 Se0.652900.195160.787565394 Se0.652900.195160.887565394 Se0.652900.195160.987565394 K_POINTS automatic 8 8 1 0 0 0 Testing the speed, version 4.1 is a bit slower than 4.0.4 (about 9% more time in this benchmark: 39.5 vs 36 minutes, using 32 cpus). I guess this is irrelevant in face of Moore's law. Thank you, Best regards -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez<http://fisica.ciencias.uchile.cl/%7Eemenendez> -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090727/8cea18f9/attachment-0001.htm
[Pw_forum] About fhi2upf.x
In upftools/fhi2upf.f90, replace line 98 if ( i /= 0 ) then with if ( i /= 0 .or. zval <= 0.0 .or. zval > 100.0 ) then and recompile. This is a check on the contents of the first line that should return an error code (i) for pseudopotentials from abinit web site, but for some obscure reason it returns i=0 (i.e. no error) in this specific cases. Thank you for remarking this > Are these results OK? they are P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] About fhi2upf.x
Paolo Giannozzi wrote: > it works for me well, no, it doesn't with ifort ... P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] LDA+U isolated atom
Dear all
By using script in wiki I obtain U for isolated Ti atom. but the value of?
#!/bin/bash
PSEUDO_DIR=/home/kazempou/WORK_FHI/TiO2/u-linear-response-atom
PW_ROOT=/home/akazem/espresso-4.0.2/
TMP_DIR=/home/kazempou/tmp/Ucalc
TMP_DIR1=/home/kazempou/tmp/Ucalc1
mkdir -p $TMP_DIR
mkdir -p $TMP_DIR1
WORK=$( pwd )
rm -rf $TMP_DIR/*
rm -rf $TMP_DIR1/*
mkdir $WORK/results_Mn_ucalc
cd $WORK/results_Mn_ucalc
# unperturbed self-consistent calculation
cat > Ti.scf.in << EOF
?&control
??? calculation = 'scf'
??? restart_mode='from_scratch',
??? prefix='Ti',
??? pseudo_dir = '$PSEUDO_DIR',
??? outdir='$TMP_DIR'
?/
?&system
??? ibrav=? 0, celldm(1)=20, nat=? 1, ntyp= 1,
??? ecutwfc = 45 , ecutrho=400 ,
??? lda_plus_u = .true.
??? hubbard_u(1) = 1.D-20,
??? starting_magnetization(1)= 1.0,
??? occupations='smearing', smearing='gauss', degauss=0.01,
??? nspin=2,
?/
?&electrons
??? mixing_beta = 0.7
??? conv_thr =? 1.0d-6
?/
CELL_PARAMETERS
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ATOMIC_SPECIES
Ti?? 47 ti.optgga2.fhi.UPF
ATOMIC_POSITIONS {crystal}
Ti 0.5 0.5 0.5
K_POINTS {gamma}
EOF
/home/kazempou/Desktop/espresso-4.0.5/bin/pw.x < Ti.scf.in > Ti.scf.out
for a in 0.0 -0.1 0.1? -0.2 0.2?? ; do
rm -rf $TMP_DIR/*
# perturbed calculations (finite alpha)
rm -f Ti.scf.in
cat > Ti.scf.in << EOF
?&control
??? calculation = 'scf'
??? restart_mode='from_scratch',
??? prefix='Ti',
??? pseudo_dir = '$PSEUDO_DIR',
??? outdir='$TMP_DIR'
?/
?&system
??? ibrav=? 0, celldm(1)=20, nat=? 1,? ntyp= 1,
??? ecutwfc = 45.0 , ecutrho=400 ,
??? lda_plus_u = .true.
??? hubbard_u(1) = 1.D-20,
??? starting_magnetization(1)= 1.0,
??? occupations='smearing', smearing='gauss', degauss=0.01,
??? nspin=2,
??? hubbard_alpha(1)=$a
?/
?&electrons
??? diagonalization = 'cg'
??? mixing_beta = 0.7
??? conv_thr =? 1.0d-6
??? startingpot = 'file'
??? startingwfc = 'file'
??? diago_thr_init = 1.d-12
?/
CELL_PARAMETERS
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ATOMIC_SPECIES
Ti?? 47? ti.optgga2.fhi.UPF
ATOMIC_POSITIONS {crystal}
Ti 0.5 0.5 0.5
K_POINTS {gamma}
EOF
/home/kazempou/Desktop/espresso-4.0.5/bin/pw.x < Ti.scf.in > Ti.pert_$a.out
done
thanks? a lot
Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran.Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
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