[Pw_forum] How to convince QE from local lapack/blas?
Guntram: I've never seen this error message, but if you can try to edit the make.sys file directly. Replace the LAPACK_LIBS flag to point to your own LAPACK and probably change LAPACK_LIBS_SWITCH to external. That said, though, I've found that usually if it can't find it, there's a reason. Good luck! Mike michael at ihpc.a-star.edu.sg http://www.sullivan.sg/ On 21-Jul-2011, at 6:49 PM, Guntram Schmidt wrote: > Dear All, > > after getting strange error-messages, which might be related to > lapack/blas ( > DSYGV : 2538-2015 > The number of elements (ARG NO. 11) in a work array must be greater than > or equal to (2048). > ) > I'd like to use "our own" lapack/blas. > Unfortunately QE won't find/accept them - what's the right way, to help it? > > I tried: > ./configure MPIF90=mpfort LIBDIRS="/gpfs/usrurz/lapack/lapack-3.2.1" > with > > :/gpfs/usrurz/lapack/lapack-3.2.1> ls > BLAS CCI_README Makefile README > cciccisrc.tar make.inc README_hh > cci.logINSTALLmake.inc.example SRC > CCI_NOTES lapack_pwr6.a make.inc.old TESTING > CCI_QUICK_INSTALL LICENSEmake.log_pwr6_xlf_q64_cci tmglib_pwr6.a > > yielding a quite promising directory of an installed lapack/blas? > > But QE insists on its own libraries. > > The system is an IBM 575 with Power-Linux=SLES11_on_Power and the only > information I found is this here: > http://www2.fz-juelich.de/jsc/jump/usage/FAQ/essl/ > > > Any ideas on this? > Thanks a lot, > Guntram > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum "1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 Years of Science, Technology and Research in Singapore." IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
[Pw_forum] problem in calculating the binding energies with pwscf
Dear Jorg
Calculations of isolated atoms may sometimes be tricky.
Try to have a look at
/yourespresso/examples/example11
HTH
Giuseppe
On Thursday 21 July 2011 15:06:31 J?rg Buchwald wrote:
> Hello,
> I'm performing some first test-calculations with pwscf, where I try to
> get the binding energy of bulk silicon. The problem is, that the
> resulting energy, which should be the difference of the total
> energy of silicon crystal structure and the a free atom, is about 3eV
> too low. I used different pseudopotentials, different
> lattice-parameters and I also tested the convergencies (with k and
> the energy-cut-off) which worked, but I don't have a clue what a made
> wrong.
>
> Here are my Input files:
>
> ---
> &control
> prefix='silicon',
> pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
> outdir = '/home/joerg/scratch',
> /
> &system
> ibrav= 2, celldm(1) =10.263142, nat= 2, ntyp= 1,
> ecutwfc = 30.0,
> /
> &electrons
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pbe-n-van.UPF
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> K_POINTS automatic
> 9 9 9 1 1 1
> ---
>
> and for the free atom:
>
> ---
> &control
> prefix='silicon',
> pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
> outdir = '/home/joerg/scratch',
> /
> &system
> ibrav= 0, celldm(1) =50.2, nat= 1, ntyp= 1,
> ecutwfc = 80.0,occupations='fixed',starting_magnetization(1)=10,
> /
> &electrons
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pbe-n-van.UPF
> ATOMIC_POSITIONS
> Si 0.50 0.50 0.50
> K_POINTS gamma
>
> CELL_PARAMETERS {cubic}
> 1.00 0.00 0.00
> 0.00 1.00 0.00
> 0.00 0.00 1.00
> ---
>
> It would be nice if someone could help me.
> Thx & regards,
> J?rg Buchwald
>
>
> Leibniz-Institut fuer Oberflaechenmodifizierung e.V.
> Permoserstrasse 15
> 04318 Leipzig
> GERMANY
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] How to convince QE from local lapack/blas?
Quoting Guntram Schmidt : > DSYGV : 2538-2015 > The number of elements (ARG NO. 11) in a work array must be greater than > or equal to (2048). Verify a) if -D__ESSL present in your DFLAGS and FDFLAGS, and b ) if essl is loaded before lapack. If a).and.b), you may try to replace -D__ESSL with -D__LINUX_ESSL in DFLAGS and FDFLAGS, or to edit PW/rdiaghg.f90 . See comments there, in make.sys, and in include/defs/h.README > I tried: > ./configure MPIF90=mpfort LIBDIRS="/gpfs/usrurz/lapack/lapack-3.2.1" > [...] But QE insists on its own libraries. not all environment variables are treated in the same way by configure. I think that a check for libraries is still performed in LIBDIRS. If there is no liblapack.a there, nothing will be found. P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] problem in calculating the binding energies with pwscf
Hello,
I'm performing some first test-calculations with pwscf, where I try to
get the binding energy of bulk silicon. The problem is, that the
resulting energy, which should be the difference of the total
energy of silicon crystal structure and the a free atom, is about 3eV
too low. I used different pseudopotentials, different
lattice-parameters and I also tested the convergencies (with k and
the energy-cut-off) which worked, but I don't have a clue what a made
wrong.
Here are my Input files:
---
&control
prefix='silicon',
pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
outdir = '/home/joerg/scratch',
/
&system
ibrav= 2, celldm(1) =10.263142, nat= 2, ntyp= 1,
ecutwfc = 30.0,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
9 9 9 1 1 1
---
and for the free atom:
---
&control
prefix='silicon',
pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
outdir = '/home/joerg/scratch',
/
&system
ibrav= 0, celldm(1) =50.2, nat= 1, ntyp= 1,
ecutwfc = 80.0,occupations='fixed',starting_magnetization(1)=10,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
ATOMIC_POSITIONS
Si 0.50 0.50 0.50
K_POINTS gamma
CELL_PARAMETERS {cubic}
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
---
It would be nice if someone could help me.
Thx & regards,
J?rg Buchwald
Leibniz-Institut fuer Oberflaechenmodifizierung e.V.
Permoserstrasse 15
04318 Leipzig
GERMANY
[Pw_forum] ph.x cannot reach convergence within 100 steps
Dear Prof. Isaev: Thank you for your suggestiong. I have obtained the convergent result by decreasing alpha_mix(1) from 0.7 to 0.4. But the result has imaginary frequency (about -80 cm^-1) at X(100). Further more, I also tried VCA (by virtual.x) +DFPT method for the same composition and strucutre, X(100) still had imaginary frequency (also about -80 cm^-1). Then, may I make a conclusion that this structure or composition is unstable? Looking forward to your reply. Best Regards. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-17 15:39:13,"Eyvaz Isaev" wrote: > I was not sure whether this problem caused by empty-band number, so I > increase nbnd. You should increase nbnd if you see "too few bands" message in *.ph.out file. Bests, Eyvaz. From: GAO Zhe To: Eyvaz Isaev ; PWSCF Forum Sent: Sunday, July 17, 2011 11:33 AM Subject: Re: [Pw_forum] ph.x cannot reach convergence within 100 steps Thank you very much, Prof. Isaev. I tried all of 'scf', 'relax' and 'vc-relax' before ph.x, but got the same problem in each case~ I was not sure whether this problem caused by empty-band number, so I increase nbnd. It may too large for my model~ Now, I am trying to change the values of alpha_mix(1) and nmix_ph for a better convergent. Thank you, again ^_^ -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-07-16 16:39:40?"Eyvaz Isaev" wrote: Hi, >Recently, I am trying to calculate phonon dispersion via ph.x. However, in >some cases, ph.x cannot reach convergence within 100 steps and stop >>automaticly. 1. You should perform 'scf', not 'vc-relax' before phonon calculations. 2. You have a rather large system (nbnd=100), but used alpha_mix(1) by default (0.7). Try it around 0.1. 3. Try changing nmix_ph (by default 4). 4. If this does not help change 'maxter=100' in phcom.f90 and recompile. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se,eyvaz_isaev at yahoo.com From: GAO Zhe To: PWSCF Forum Sent: Saturday, July 16, 2011 7:40 AM Subject: [Pw_forum] ph.x cannot reach convergence within 100 steps Dear QE developer and users: Recently, I am trying to calculate phonon dispersion via ph.x. However, in some cases, ph.x cannot reach convergence within 100 steps and stop automaticly. I have tested the convergent lattice parameter, cut-off energy and k-points (M-P grid), and the thresholds of force and stress were also very low. Even if I increase the tr2_ph from 1.0d-12 (default) to 1.0d-10, the |ddv_scf|^2 values was around 10^(-6) or 10^(-7) magnitude. The problem usually occurred at the second q-point, but sometimes, even if lucky enough, it would definitely occur at the third q-point (4 q-points in 3x3x3 case). Are there any methods to solve this problem? Any suggestion will be welcome. Calculations were used GGA-PBE USPP. This is my input file: cat >W25.relax.in <W.relax.out echo -e " DONE" cat >W.ph.in <W.ph.out echo -e " DONE" -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum ___ 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/20110721/35f5a8cb/attachment-0001.htm
[Pw_forum] How to convince QE from local lapack/blas?
Dear All, after getting strange error-messages, which might be related to lapack/blas ( DSYGV : 2538-2015 The number of elements (ARG NO. 11) in a work array must be greater than or equal to (2048). ) I'd like to use "our own" lapack/blas. Unfortunately QE won't find/accept them - what's the right way, to help it? I tried: ./configure MPIF90=mpfort LIBDIRS="/gpfs/usrurz/lapack/lapack-3.2.1" with :/gpfs/usrurz/lapack/lapack-3.2.1> ls BLAS CCI_README Makefile README cciccisrc.tar make.inc README_hh cci.logINSTALLmake.inc.example SRC CCI_NOTES lapack_pwr6.a make.inc.old TESTING CCI_QUICK_INSTALL LICENSEmake.log_pwr6_xlf_q64_cci tmglib_pwr6.a yielding a quite promising directory of an installed lapack/blas? But QE insists on its own libraries. The system is an IBM 575 with Power-Linux=SLES11_on_Power and the only information I found is this here: http://www2.fz-juelich.de/jsc/jump/usage/FAQ/essl/ Any ideas on this? Thanks a lot, Guntram
[Pw_forum] problem in calculating the binding energies with pwscf
Hello Joerg Buchwald,
a few comments. Starting magnetization should be between -1 and 1. 1 means that
all available electrons from the PP have spin up. Also, if you want to do spin
unrestricted calculations, you should set nspin=2. Only starting magnetization
does not do anything.
In addition, I wouldn't compare the energy of the bulk and the isolated atom
this way because the cutoff on the WFC is quite different for each case: energy
differences converge much faster than the total energy. But I don't think that
is the problem here, only the magnetization is.
I slightly modified your inputs and got 4.5eV. If I remember well, this value
is okay. I hope it helps. All best!
Free Si atom:
&control
prefix='si_free',
pseudo_dir='/home/alex/pseudo'
outdir = '/scratch/alex',
/
&system
ibrav= 1, celldm(1) =25, nat= 1, ntyp= 1,
ecutwfc =
30.0,occupations='fixed',nspin=2,tot_magnetization=2.,nosym=.true.,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
ATOMIC_POSITIONS
Si 0.50 0.50 0.50
K_POINTS gamma
..
Bulk Si:
&control
prefix='silicon',
pseudo_dir='/home/alex/pseudo'
outdir = '/scratch/alex',
/
&system
ibrav= 2, celldm(1) =10.263142, nat= 2, ntyp= 1,
ecutwfc = 40.0,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
9 9 9 1 1 1
-Original Message-
From: J?rg Buchwald
To: pw_forum
Sent: Thu, Jul 21, 2011 3:15 pm
Subject: [Pw_forum] problem in calculating the binding energies with pwscf
Hello,
I'm performing some first test-calculations with pwscf, where I try to
get the binding energy of bulk silicon. The problem is, that the
resulting energy, which should be the difference of the total
energy of silicon crystal structure and the a free atom, is about 3eV
too low. I used different pseudopotentials, different
lattice-parameters and I also tested the convergencies (with k and
the energy-cut-off) which worked, but I don't have a clue what a made
wrong.
Here are my Input files:
---
&control
prefix='silicon',
pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
outdir = '/home/joerg/scratch',
/
&system
ibrav= 2, celldm(1) =10.263142, nat= 2, ntyp= 1,
ecutwfc = 30.0,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
9 9 9 1 1 1
---
and for the free atom:
---
&control
prefix='silicon',
pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
outdir = '/home/joerg/scratch',
/
&system
ibrav= 0, celldm(1) =50.2, nat= 1, ntyp= 1,
ecutwfc = 80.0,occupations='fixed',starting_magnetization(1)=10,
/
&electrons
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
ATOMIC_POSITIONS
Si 0.50 0.50 0.50
K_POINTS gamma
CELL_PARAMETERS {cubic}
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
---
It would be nice if someone could help me.
Thx & regards,
J?rg Buchwald
Leibniz-Institut fuer Oberflaechenmodifizierung e.V.
Permoserstrasse 15
04318 Leipzig
GERMANY
___
Pw_forum mailing list
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[Pw_forum] Pressure-induced phase transition
Dear Professor Giannozzi, I realized that was just a matter of name. I got it, thank you, ?ric. On 07/20/2011 02:28 AM, Paolo Giannozzi wrote: > On Jul 20, 2011, at 15:24 , Eric Germaneau wrote: > >> Well, I don't know about "common tangent" concept. > you should: it is basic thermodynamics. Some time ago > I wrote something on phase transitions: pag.13-21 of > http://www.fisica.uniud.it/~giannozz/Corsi/sissa02.pdf > These lecture notes are not worth much, but given the > confusion of ideas that emerges from this thread, they > might be useful > > Paolo > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part ------ An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110721/ef11ddbf/attachment.htm
[Pw_forum] Welcome to the "Pw_forum" mailing list (Digest mode)
My email is mulwawinfred at yahoo.com From: "pw_forum-request at pwscf.org" To: mulwawinfred at yahoo.com Sent: Thursday, July 21, 2011 4:00 PM Subject: Welcome to the "Pw_forum" mailing list (Digest mode) Welcome to the Pw_forum at pwscf.org mailing list! -- Before posting, please read the guidelines: http://www.quantum-espresso.org/wiki/index.php/Pw_users Please also read how to report problems: http://www.quantum-espresso.org/wiki/index.php/Bugs - To post to this list, send your email to: ? pw_forum at pwscf.org General information about the mailing list is at: ? http://www.democritos.it/mailman/listinfo/pw_forum If you ever want to unsubscribe or change your options (eg, switch to or from digest mode, change your password, etc.), visit your subscription page at: ? http://www.democritos.it/mailman/options/pw_forum/mulwawinfred%40yahoo.com You can also make such adjustments via email by sending a message to: ? Pw_forum-request at pwscf.org with the word `help' in the subject or body (don't include the quotes), and you will get back a message with instructions. You must know your password to change your options (including changing the password, itself) or to unsubscribe.? It is: ? 1974 Normally, Mailman will remind you of your pwscf.org mailing list passwords once every month, although you can disable this if you prefer.? This reminder will also include instructions on how to unsubscribe or change your account options.? There is also a button on your options page that will email your current password to you. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110721/dbe55986/attachment-0001.htm
[Pw_forum] ph.x cannot reach convergence within 100 steps
t;/ >>&electrons >> conv_thr = 1.0d-12 , >> startingpot = 'atomic' , >> startingwfc = 'atomic+random' , >> diagonalization = 'cg' , >> electron_maxstep = 150 , >>/ >>&ions >> ion_dynamics = 'bfgs' , >>/ >>&cell >> cell_dynamics = 'bfgs' , >> press_conv_thr = 0.01 , >>/ >>ATOMIC_SPECIES >>? V?? 50.9415?? V.pbe-n-van.UPF >>? W?? 183.800?? W.pbe-nsp-van.UPF >>? C?? 12.0110?? C.pbe-van_ak.UPF >>ATOMIC_POSITIONS crystal >>? V?? 0.50? 0.50? 0.00 >>... >>? C?? 0.50? 0.50? 0.50 >>K_POINTS automatic >>13? 13? 13?? 0? 0? 0 >>EOF >>echo -e "? Relaxing Structure...\c" >>$MPIBIN/mpirun -n 6 pw.x -npool 2 W.relax.out >>echo -e " DONE" >> >>cat >W.ph.in <>Phonon Calculation >>&inputph >> outdir = '$TempDIR/' , >> prefix = 'W' , >> ldisp = .true. , >> nq1 = 3 , >> nq2 = 3 , >> nq3 = 3 , >> tr2_ph = 1.0d-10 , >> fildyn = 'W.dyn' , >>/ >>EOF >>echo -e "? Calculating Dynamic Matrix...\c" >>$MPIBIN/mpirun -n 6 ph.x -npool 2 W.ph.out >>echo -e " DONE" >> >> >> >>-- >>GAO Zhe >>CMC Lab, MSE, SNU, Seoul, S.Korea >> >> >> >>___ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> > > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > > ___ 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/20110721/a75fcfeb/attachment.htm
