[Pw_forum] error: "ortho went bananas" in cp.x run
Dear All Developers and Users, I am trying to run the cp.x for my LiInTe2 system. But always get a error messages >>>> from rhoofr: total integrated electronic density in g-space = NaN in r-space =NaN % Error in routine ortho (1): ortho went bananas <<<< I have searcched at the forum and findout some clue that this error is come due to no converges of the total energy but in 'scf' run with pw.x, the convergence is acheived with mixing beta=0.3 in &electron namelist. But i am wondered that this mixing beta is not present in cp.x inputfile so it seems, this mixing beta flag is not supported by &electron namelist of cp.x. I am also tried with putting orthogonalization='Gram-Schmidt' but out put showing as ""in g-space = NaN in r-space =NaN """ similar as 'ortho' setting of orthogonalization flag. Here i am attaching my cp.x input file for your kind reference. &control calculation='cp', prefix='bpp' restart_mode='from_scratch', nstep=10, iprint=10, isave=10, dt=3.0, ndr=50, ndw=51, tprnfor=.true., pseudo_dir='$PSEUDO_DIR/', outdir= '/home/bramha/temp' / &system ibrav= 8, nat= 8, celldm(1) =12.90, celldm(2) =1.21,celldm(3) =0.9562, ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1, ecutrho= 480, nr1b=16, nr2b=16, nr3b=16, / &electrons electron_dynamics='damp', electron_damping=0.3, emass=800., emass_cutoff=3.,startingwfc='random',ampre=0.5, orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=5, / &ions ion_dynamics='none', ion_radius(1)=1.0, ion_radius(2)=1.0, / ATOMIC_SPECIES Li6.94 Li.pz-s-rrkjus.UPF In 114.82 In.pz-dn-rrkjus.UPF S 32.06 S.pz-n-rrkjus.UPF ATOMIC_POSITIONS Li 0.00 0.00 0.00 Li 0.5 00.5 In 00.5 0.5 In 0.5 0.5 0 S 0.25 0.25 0.25 S 0.75 0.25 0.75 S 0.25 0.75 0.75 S 0.75 0.75 0.25 Dear All i am very much fond of the 'BANANAS' but by this bananas, i am totally fed up with few days by varying so many flags with no luck. I shall be highly obliged to you for your kind help. -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/42f7f00e/attachment.html
[Pw_forum] Further reduce disk IO for ph.x
On Fri, 7 Dec 2012 05:28:54 PM Paolo Giannozzi wrote: > there are many files, not a single one. They are all written into a > subdirectory of "outdir"/"prefix".save Thank you. I will make that folder a link to another folder in /dev/shm. > it is definitely possible, but it requires some programming work. The > code "as is" uses a lot of disk space. Note however that modern > operating systems tend to keep files into RAM as much as possible, > so if you have enough RAM. it may not make such a big difference > whether you keep things into RAM or if you write them to file. I also thought it should be cached well in memory. But thing didn't go as we expected. The cluster runs Rocks Linux. Each job runs on a 48-core 96GB diskless node. The job uses ~3GB meory only. The work directory is a remote filesystem (probably NFS). The network traffic is very high, this probably means the RAM caching is not working as expected, though I did see ~5GB RAM is used for cache. Maybe the caching policy is more restricted for shared filesystems like NFS. -- Yao Yao PhD. Candidate 3rd Generation Strand ARC Photovoltaics Centre of Excellence University of New South Wales Sydney, NSW Australia
[Pw_forum] 回复: Re: from read_namelists : error # 17
Thank you so much for your response, Paolo! It is so helpful to me and I think this problem will be incoutered in the future for other users! Robin Huang Department of Physics , Tongji University No.1239, Siping Road, Shanghai, China 2012-12-08 robinshy Paolo Giannozzi ?2012-12-08 16:15 ???Re: [Pw_forum] from read_namelists : error # 17 "PWSCF Forum" ??? On Dec 8, 2012, at 8:43 , Stefano Baroni wrote: > I've never seen hash keys used in namelists the way you do. What > are they intended for? > comments. In "cards", you can introduce a comment by setting a hash as first character. Unfortunately namelists follow a different logic: comments are introduced by a "!", exactly as in fortran code. I realized a few days ago that this piece of information wasn't written anywhere in the documentaton P. --- 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://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/f2c52124/attachment.html
[Pw_forum] 回复: Re: from read_namelists : error # 17
Sorry for interrupt you and maybe I'm not that professional! Such namelists did work in my previous calculations and developed reasonable results. What puzzled me now is this lists can't work for less atoms system(organic). Could you please give me some more tips? Thank you in advance! 2012-12-08 robinshy Stefano Baroni ?2012-12-08 15:43 ???Re: [Pw_forum] from read_namelists : error # 17 "PWSCF Forum" ??? I've never seen hash keys used in namelists the way you do. What are they intended for? Regards, SB - SISSA, Trieste --- Stefano Baroni - swift message sent on the go: pardon my brevity On Dec 8, 2012 8:00 AM, "robinshy" wrote: Dear PWscf professionals? I use this software sometimes and feel it is a very powerful tool for structural relaxation on many cases. But recently , when I use it as usual to do a vc-relax, an accident mistake came out. I check 'system' part again and again but it seems that there is an obstinate error here. I'm not sure whether it caused by the crystal information presenting wrongly or other reason. Can anyone give me a help! I'm so appreciate it! error like this: Program PWSCF v.4.3.1 starts on 8Dec2012 at 13:38:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 8 processors R & G space division: proc/pool =8 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... %% from read_namelists : error #17 reading namelist system %% stopping ... The input file is : &control title='PHA', calculation='vc-relax', restart_mode='from_scratch', pseudo_dir = '/home/yhuang/QE/pseudo/', outdir='/home/yhuang/QEwork/organic/PHA/strucopt', prefix='PHA', nstep=200, tstress=.true., tprnfor=.true., etot_conv_thr=7.5D-6, forc_conv_thr=8.0D-4, / &system ibrav= 0, celldm(1)= 15.9871, #celldm(2)= 0.893, #=b/a #celldm(3)= 0.650, #=c/a #celldm(4)= -0.952, #=cos(ab) #celldm(5)= 0.0,#=cos(bc) #celldm(6)= 0.0,#=cos(ac) nat= 48 , ntyp= 2, ecutwfc = 50.0, ecutrho= 400.0, input_dft= 'vdW-DF', occupations= 'smearing', smearing= 'gaussian', degauss= 0.02, / &electrons electron_maxstep=1000, conv_thr=1.D-7, mixing_beta=0.7, / &IONS ion_dynamics='bfgs', / &CELL cell_dynamics='bfgs', press=2.0D0, press_conv_thr=0.5D0, cell_factor=10.D0, / CELL_PARAMETERS (alat=15.9871) 0.9910.000 -0.134 0.0000.728 0.000 0.0000.000 1.119 ATOMIC_SPECIES C 6.00 C.revPBE.UPF H 1.00 H.revPBE.UPF ATOMIC_POSITIONS (crystal) 48 coordinates... K_POINTS (automatic) 5 7 5 0 0 0 Robin Huang Department of Physics , Tongji University No.1239, Siping Road, Shanghai, China 2012-12-08 robinshy ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/11b77f24/attachment-0001.html
[Pw_forum] Compute Debye temperature
Hi, Dr Sanjeev Because the title of the first email had not been filled in, i had to send the email with same content again to attract more concern. Forgive me! Aha~ As for the question, thank you for your perfect reply. In fact, i have compiled QHA package before, but did't confirm debye.x is the tool to compute debye temperature, i thought lambda.x also could do this job! However, from your reply, i suppose the right way is to use debye.x not lambada.x. Right? Best! Yue-Wen FANG 2012/12/7 Sanjeev Gupta > Please do not mail again -again. > 1. with PWSCF package, find utility QHA, read and install. > see this post: > http://www.democritos.it/pipermail/pw_forum/2011-October/022205.html. > I also suggest, please read this good article also, > http://arxiv.org/abs/1112.4977v1 > > Further, read solid state Physics, like : "Solid State Physics: Neil W. > Ashcroft, N. David > *Mermin*<http://www.google.com/url?url=http://www.amazon.com/Solid-State-Physics-Neil-Ashcroft/dp/0030839939&rct=j&sa=U&ei=UAHCUOSNN4fQygGplYDgCQ&ved=0CBQQFjAA&q=Ashroff+and+Mermin%22+&usg=AFQjCNEz27QoQu--Ekg2u8b7kxedW3_FuQ> > " > > bests > > sanjeev > > > > On Fri, Dec 7, 2012 at 3:00 AM, Yue-Wen Fang wrote: > >> Dear all, >> >> when computing *superconductivity*, I am puzzled by following questions: >> *1. *How to compute the *Debye temperature* in PWSCF? >> *2. *Can *lambda.x* or (and) *debye.x* calculate the Debye >> temperature? >> *3. *What are the *differences between lambda.x and debye.x*? What* theory >> (or formula) *are they depend on? >> Any comments and suggestions are welcome? >> Thank you! >> >> >> >> -- >> >> >> Yue-Wen FANG, PhD candidate >> Key Laboratory of Polar Materials and Devices, Ministry of >> Education<http://clpm.ecnu.edu.cn/> >> East China Normal University <http://www.ecnu.edu.cn/english/> >> Phone: +86-18321726131 >> I will persist until I succeed! >> >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Dept. of Physics > Michigan Technological University > 1400 Townsend Drive > Houghton > MI 49931, USA > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education<http://clpm.ecnu.edu.cn/> East China Normal University <http://www.ecnu.edu.cn/english/> Phone: +86-18321726131 I will persist until I succeed! -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/705aed4e/attachment.html
[Pw_forum] from read_namelists : error # 17
Dear PWscf professionals? I use this software sometimes and feel it is a very powerful tool for structural relaxation on many cases. But recently , when I use it as usual to do a vc-relax, an accident mistake came out. I check 'system' part again and again but it seems that there is an obstinate error here. I'm not sure whether it caused by the crystal information presenting wrongly or other reason. Can anyone give me a help! I'm so appreciate it! error like this: Program PWSCF v.4.3.1 starts on 8Dec2012 at 13:38:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 8 processors R & G space division: proc/pool =8 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... %% from read_namelists : error #17 reading namelist system %% stopping ... The input file is : &control title='PHA', calculation='vc-relax', restart_mode='from_scratch', pseudo_dir = '/home/yhuang/QE/pseudo/', outdir='/home/yhuang/QEwork/organic/PHA/strucopt', prefix='PHA', nstep=200, tstress=.true., tprnfor=.true., etot_conv_thr=7.5D-6, forc_conv_thr=8.0D-4, / &system ibrav= 0, celldm(1)= 15.9871, #celldm(2)= 0.893, #=b/a #celldm(3)= 0.650, #=c/a #celldm(4)= -0.952, #=cos(ab) #celldm(5)= 0.0,#=cos(bc) #celldm(6)= 0.0,#=cos(ac) nat= 48 , ntyp= 2, ecutwfc = 50.0, ecutrho= 400.0, input_dft= 'vdW-DF', occupations= 'smearing', smearing= 'gaussian', degauss= 0.02, / &electrons electron_maxstep=1000, conv_thr=1.D-7, mixing_beta=0.7, / &IONS ion_dynamics='bfgs', / &CELL cell_dynamics='bfgs', press=2.0D0, press_conv_thr=0.5D0, cell_factor=10.D0, / CELL_PARAMETERS (alat=15.9871) 0.9910.000 -0.134 0.0000.728 0.000 0.0000.000 1.119 ATOMIC_SPECIES C 6.00 C.revPBE.UPF H 1.00 H.revPBE.UPF ATOMIC_POSITIONS (crystal) 48 coordinates... K_POINTS (automatic) 5 7 5 0 0 0 Robin Huang Department of Physics , Tongji University No.1239, Siping Road, Shanghai, China 2012-12-08 robinshy -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/1eecc635/attachment.html
[Pw_forum] 回复: Re: from read_namelists : error # 17
On Dec 8, 2012, at 10:51 , Stefano Baroni wrote: > Given that we cannot anything on fortran standards, > wouldn't it be lessvbewildering to adopt for "cards" > the same convention that the fortran standards > makes up adopt for namelists? this is how it works now (in the development version): Comment lines in namelists can be introduced by a "!", exactly as in fortran code. Comments lines in ``cards'' can be introduced by either a "!" or a "#" character in the first position of a line. P. --- 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] 回复: Re: from read_namelists : error # 17
Given that we cannot anything on fortran standards, wouldn't it be less bewildering to adopt for "cards" the same convention that the fortran standards makes up adopt for namelists? (or at least, allow the absent-minded user to use both exclamation marks and hashes in "cards"? Just a thought ... S. On Dec 8, 2012, at 9:45 AM, robinshy wrote: > Thank you so much for your response, Paolo! It is so helpful to me and I > think this problem will be incoutered in the future for other users! > > Robin Huang > Department of Physics , Tongji University > No.1239, Siping Road, Shanghai, China > 2012-12-08 > robinshy > Paolo Giannozzi > ?2012-12-08 16:15 > ???Re: [Pw_forum] from read_namelists : error # 17 > "PWSCF Forum" > ??? > > > On Dec 8, 2012, at 8:43 , Stefano Baroni wrote: > > I've never seen hash keys used in namelists the way you do. What > > are they intended for? > > > comments. In "cards", you can introduce a comment by setting a hash > as first character. > Unfortunately namelists follow a different logic: comments are > introduced by a "!", exactly > as in fortran code. I realized a few days ago that this piece of > information wasn't written > anywhere in the documentaton > > P. > --- > 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://pwscf.org/mailman/listinfo/pw_forum > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (until March 2013) I believe in the despotism of human life and happiness against the liberty of money and possessions - John Steinbeck -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/ea7baabc/attachment.html
[Pw_forum] problems with examples for bands.x
On Dec 8, 2012, at 9:07 , Paolo Giannozzi wrote: > in PP/src/bands/f90 PP/src/bands.f90, of course --- 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] from read_namelists : error # 17
On Dec 8, 2012, at 8:43 , Stefano Baroni wrote: > I've never seen hash keys used in namelists the way you do. What > are they intended for? > comments. In "cards", you can introduce a comment by setting a hash as first character. Unfortunately namelists follow a different logic: comments are introduced by a "!", exactly as in fortran code. I realized a few days ago that this piece of information wasn't written anywhere in the documentaton P. --- 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] problems with examples for bands.x
On Dec 7, 2012, at 23:59 , David Strubbe wrote:
> this looks like a bug in bands.x.
it is. Line
IF (gamma_only) CALL errore('bands','gamma_only case not
implemented',1)
in PP/src/bands/f90 should be moved just after line
CALL read_file()
It was fixed in svn a few days ago. Thank you for reporting this.
P.
---
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] from read_namelists : error # 17
I've never seen hash keys used in namelists the way you do. What are they intended for? Regards, SB - SISSA, Trieste --- Stefano Baroni - swift message sent on the go: pardon my brevity On Dec 8, 2012 8:00 AM, "robinshy" wrote: > ** > ** > Dear PWscf professionals? > I use this software sometimes and feel it is a very powerful tool for > structural relaxation on many cases. But > recently , when I use it as usual to do a vc-relax, an accident mistake > came out. I check 'system' part again and again but it > seems that there is an obstinate error here. I'm not sure whether > it caused by the crystal information presenting wrongly or other > reason. Can anyone give me a help! I'm so appreciate it! > error like this: > > Program PWSCF v.4.3.1 starts on 8Dec2012 at 13:38:30 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > > http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > > Parallel version (MPI), running on 8 processors > R & G space division: proc/pool =8 > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 4 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Waiting for input... > > > > %% > from read_namelists : error #17 > reading namelist system > > > %% > > stopping ... > > The input file is : > > &control > title='PHA', > calculation='vc-relax', > restart_mode='from_scratch', > pseudo_dir = '/home/yhuang/QE/pseudo/', > outdir='/home/yhuang/QEwork/organic/PHA/strucopt', > prefix='PHA', > nstep=200, > tstress=.true., > tprnfor=.true., > etot_conv_thr=7.5D-6, > forc_conv_thr=8.0D-4, > / > &system > ibrav= 0, > celldm(1)= 15.9871, >#celldm(2)= 0.893, #=b/a >#celldm(3)= 0.650, #=c/a >#celldm(4)= -0.952, #=cos(ab) >#celldm(5)= 0.0,#=cos(bc) >#celldm(6)= 0.0,#=cos(ac) > nat= 48 , > ntyp= 2, > ecutwfc = 50.0, > ecutrho= 400.0, > input_dft= 'vdW-DF', > occupations= 'smearing', > smearing= 'gaussian', > degauss= 0.02, > / > &electrons >electron_maxstep=1000, >conv_thr=1.D-7, >mixing_beta=0.7, > / > &IONS > ion_dynamics='bfgs', > / > &CELL > cell_dynamics='bfgs', > press=2.0D0, > press_conv_thr=0.5D0, > cell_factor=10.D0, > / > CELL_PARAMETERS (alat=15.9871) > 0.9910.000 -0.134 > 0.0000.728 0.000 > 0.0000.000 1.119 > ATOMIC_SPECIES > C 6.00 C.revPBE.UPF > H 1.00 H.revPBE.UPF > ATOMIC_POSITIONS (crystal) > 48 coordinates... > K_POINTS (automatic) > 5 7 5 0 0 0 > > > > Robin Huang > Department of Physics , Tongji University > No.1239, Siping Road, Shanghai, China > > 2012-12-08 > -- > robinshy > ** > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/fa3c0db0/attachment-0001.html
[Pw_forum] problems with examples for bands.x
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[Pw_forum] Lattice Parameters in Supercell
Dear all, I am trying a scf calculation in my system. My system is 2x2x2 ZnO supercell with 32 atoms. The lattice parameters of unit cell of ZnO are a=b=3.2495 angstrom and c=5.2069 angstrom. My question is should I multiply the lattice parameters by 2 when I perform a scf calculation for my system? Regards, Angga -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121208/895a2ebf/attachment.html
