[Pw_forum] RE : subtile error for non collinear calculations with aGGA pseudo
On Feb 21, 2011, at 21:07 , BARRETEAU Cyrille wrote: > both calculations perfectly agree (up to numerical precision) > for a LDA pseudo but not for a GGA pseudo. This is probably > due to the error mentioned previously (corrected in the CVS > version). I think it is a different problem. It arises only with GGA because you need gradients to calculate the xc functional. 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] RE : subtile error for non collinear calculations with aGGA pseudo
Paolo, In fact I have compared collinear and non collinear calculation for a "collinear situation" (bcc Cr AF): both calculations perfectly agree (up to numerical precision) for a LDA pseudo but not for a GGA pseudo. This is probaly due to the error mentionned previously (corrected in the CVS version). Therefore following Andrea's suggestion I will try the last cvs version to check that gga pseudo work also.. good evening cyrille == Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay fax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI,Batiment 462email cyrille.barreteau at cea.fr 91191 Gif sur Yvette Cedex FRANCE Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ == De: pw_forum-bounces at pwscf.org de la part de Paolo Giannozzi Date: lun. 21/02/2011 20:55 ?: PWSCF Forum Objet : Re: [Pw_forum] subtile error for non collinear calculations with aGGA pseudo On Feb 21, 2011, at 13:59 , Cyrille Barreteau wrote: > Moreover I have tried to do a calculation of a collinear > configuration with or without the 'noncolin' option. In > principle both should lead to almost the same solution. in practise, they don't. It is a known problem (Andrea explained it to me some time ago), not related to bad coding but to a more fundamental and subtle problem of how to define the quantization axis 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://www.democritos.it/mailman/listinfo/pw_forum -- next part -- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 6786 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110221/3632c891/attachment.bin
[Pw_forum] subtile error for non collinear calculations with a GGA pseudo
On Feb 21, 2011, at 13:59 , Cyrille Barreteau wrote: > Moreover I have tried to do a calculation of a collinear > configuration with or without the 'noncolin' option. In > principle both should lead to almost the same solution. in practise, they don't. It is a known problem (Andrea explained it to me some time ago), not related to bad coding but to a more fundamental and subtle problem of how to define the quantization axis 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] DOS calculation
thank you very much.i will use verbosity='high'. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110221/c2834fb0/attachment.htm
[Pw_forum] RE : subtile error for non collinear calculations witha GGA pseudo
Andrea, Thanks for your anwer. I will therefore download the CVS version and do some testing. By the way I have also noticed that some pseudopotentials generated by old version of ld1.x (typically older than 4.0.5) are no longer accepted by pw. Does it mean that some errors were found in ld1.x. Or is it due to a modification of the format? thanks cyrille == Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay fax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI,Batiment 462email cyrille.barreteau at cea.fr 91191 Gif sur Yvette Cedex FRANCE Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ == De: pw_forum-bounces at pwscf.org de la part de Andrea Dal Corso Date: lun. 21/02/2011 18:39 ?: PWSCF Forum Objet : Re: [Pw_forum] subtile error for non collinear calculations witha GGA pseudo On Mon, 2011-02-21 at 13:59 +0100, Cyrille Barreteau wrote: > Dear all > > I have noticed an usual behavior when doing non collinear calculation > with a GGA pseudopotential. > > During the iteration process there are some NaN appearing in the output > file (see below). The strange thing is that the code continues and > converges.. > > iteration # 1 ecut=35.00 Ry beta=0.30 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 2.0 > NaN NaN NaN This error has been already corrected in the cvs version a few months ago. Note however that GGA + noncollinear is less stable than the other parts of QE. HTH, Andrea > > This type of Pb is not present when using a LDA pseudo. > > Moreover I have tried to do a calculation of a collinear configuration > with or without the 'noncolin' option. In principle both should lead to > almost the same solution. This is not the case. There are some > differences which according to me are larger than just numerical > errors.. > > I guess there is some kind of Pb when performing non collinear > calculations with a GGA pseudo. > > thanks to give me a hint to solve this problem > > cyrille > -- Andrea Dal CorsoTel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 8126 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110221/58905ba3/attachment-0001.bin
[Pw_forum] subtile error for non collinear calculations with a GGA pseudo
On Mon, 2011-02-21 at 13:59 +0100, Cyrille Barreteau wrote: > Dear all > > I have noticed an usual behavior when doing non collinear calculation > with a GGA pseudopotential. > > During the iteration process there are some NaN appearing in the output > file (see below). The strange thing is that the code continues and > converges.. > > iteration # 1 ecut=35.00 Ry beta=0.30 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 2.0 > NaN NaN NaN This error has been already corrected in the cvs version a few months ago. Note however that GGA + noncollinear is less stable than the other parts of QE. HTH, Andrea > > This type of Pb is not present when using a LDA pseudo. > > Moreover I have tried to do a calculation of a collinear configuration > with or without the 'noncolin' option. In principle both should lead to > almost the same solution. This is not the case. There are some > differences which according to me are larger than just numerical > errors.. > > I guess there is some kind of Pb when performing non collinear > calculations with a GGA pseudo. > > thanks to give me a hint to solve this problem > > cyrille > -- Andrea Dal CorsoTel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
[Pw_forum] subtile error for non collinear calculations with a GGA pseudo
Dear all I have noticed an usual behavior when doing non collinear calculation with a GGA pseudopotential. During the iteration process there are some NaN appearing in the output file (see below). The strange thing is that the code continues and converges.. iteration # 1 ecut=35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 NaN NaN NaN This type of Pb is not present when using a LDA pseudo. Moreover I have tried to do a calculation of a collinear configuration with or without the 'noncolin' option. In principle both should lead to almost the same solution. This is not the case. There are some differences which according to me are larger than just numerical errors.. I guess there is some kind of Pb when performing non collinear calculations with a GGA pseudo. thanks to give me a hint to solve this problem cyrille -- == Cyrille Barreteau | phone : +33 (0)1 69 08 29 51 CEA Saclay | fax : +33 (0)1 69 08 84 46 IRAMIS SPCSI Bat 462 | email cyrille.barreteau at cea.fr 91191 Gif sur Yvette FRANCE home page: http://iramis.cea.fr/Pisp/cbarreteau/ Lab page: http://iramis.cea.fr/spcsi/ ==
[Pw_forum] Jmol and J-ICE can deal with quantumEspresso
Dear QuantumEspresso users, I am glad to announce you that Jmol(http://jmol.sourceforge.net/) as well my personal Jmol (interface: J-ICE (http://j-ice.sourceforge.net/) can read quantumESPRESSO outputs. Now we can read simple geometry from SCF job and geometry optimization tasks. The phonon part is still work in progress. As a Jmol developer (and quanumEspresso users) I kindly ask you to provide me more phonon tests you might have (not those available in the example folder). Bests, Piero -- *Please consider the environment before printing this e-mail.* ** Pieremanuele Canepa Room 104 Functional Material Group School of Physical Sciences, Ingram Building, University of Kent, Canterbury, Kent, CT2 7NH United Kingdom e-mail: pc229 at kent.ac.uk mobile: +44 (0) 7772-9756456 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110221/e5bd610d/attachment.htm
[Pw_forum] Strange band structure diagram
Hello Claudia: It works. Thanks a lot! Best regards, Lun Yue Original-Nachricht > Datum: Sun, 20 Feb 2011 18:33:00 -0600 > Von: Claudia Loyola > An: PWSCF Forum > Betreff: Re: [Pw_forum] Strange band structure diagram > Hi, > > if your question is for the overlap between the bands, in the input file > for > band.x executable, add this line: > > no_overlap=.true., > > regards, > Claudia Loyola > > On Sun, Feb 20, 2011 at 5:45 PM, Lun Yue wrote: > > > Dear pwscf users, > > > > I did some calculations about bulk TiO2 rutile and got a really strange > > band structure diagram: > > http://img840.imageshack.us/i/rutilebands.png/ > > > > I checked the input files but could not find the problem, please help me > in > > figuring out it. > > > > > > Best regards, > > Lun Yue > > > > My input files: > > > > === rutile.scf.in === > > > > &control > >calculation = 'scf', > >prefix = 'rutile_scf', > >verbosity = 'default', > > / > > &system > >ibrav = 6, > >celldm(1) = 8.680890966, > >celldm(3) = 0.64394729330137, > >nat = 6, > >ntyp = 2, > >ecutwfc = 40, > >ecutrho = 400, > >occupations = 'fixed', > >nbnd = 40, > > / > > &electrons > >conv_thr = 1.0e-09, > >electron_maxstep = 100, > >mixing_beta = 0.3, > >conv_thr = 1.0e-08, > >mixing_mode = 'plain', > > / > > > > ATOMIC_SPECIES > > O 15.999 O.pbe-van_ak.UPF > > Ti 47.867 Ti.pbe-sp-van_ak.UPF > > ATOMIC_POSITIONS (angstrom) > > Ti 0. 0. 0. > > Ti 2.29686500 2.29686500 1.47906000 > > O 1.40246577 1.40246577 0. > > O -1.40246577 -1.40246577 0. > > O 3.69933077 0.89439923 1.47906000 > > O 0.89439923 3.69933077 1.47906000 > > K_POINTS (automatic) > > 6 6 6 0 0 0 > > > > > > > > = rutile.bands.in = > > > > &control > >calculation = 'bands', > >prefix = 'rutile_scf', > >verbosity = 'default', > > / > > &system > >ibrav = 6, > >celldm(1) = 8.680890966, > >celldm(3) = 0.64394729330137, > >nat = 6, > >ntyp = 2, > >ecutwfc = 40, > >ecutrho = 400, > >occupations = 'fixed', > >nbnd = 40, > > / > > &electrons > >conv_thr = 1.0e-09, > >electron_maxstep = 100, > >mixing_beta = 0.3, > >conv_thr = 1.0e-08, > >mixing_mode = 'plain', > > / > > > > ATOMIC_SPECIES > > O 15.999 O.pbe-van_ak.UPF > > Ti 47.867 Ti.pbe-sp-van_ak.UPF > > ATOMIC_POSITIONS (angstrom) > > Ti 0. 0. 0. > > Ti 2.29686500 2.29686500 1.47906000 > > O 1.40246577 1.40246577 0. > > O -1.40246577 -1.40246577 0. > > O 3.69933077 0.89439923 1.47906000 > > O 0.89439923 3.69933077 1.47906000 > > K_POINTS crystal > > 60 > >0.500.000.501.0 > >0.4750000.000.4750001.0 > >0.450.000.451.0 > >0.4250000.000.4250001.0 > >0.400.000.401.0 > >0.3750000.000.3750001.0 > >0.350.000.351.0 > >0.3250000.000.3250001.0 > >0.300.000.301.0 > >0.2750000.000.2750001.0 > >0.250.000.251.0 > >0.2250000.000.2250001.0 > >0.200.000.201.0 > >0.1750000.000.1750001.0 > >0.150.000.151.0 > >0.1250000.000.1250001.0 > >0.100.000.101.0 > >0.0750000.000.0750001.0 > >0.050.000.051.0 > >0.0250000.000.0250001.0 > >0.000.000.001.0 > >0.000.04545454550.001.0 > >0.000.09090909090.001.0 > >0.000.13636363640.001.0 > >0.000.18181818180.001.0 > >0.000.22727272730.001.0 > >0.000.27272727270.001.0 > >0.000.31818181820.001.0 > >0.000.36363636360.001.0 > >0.000.40909090910.001.0 > >0.000.45454545450.001.0 > >0.000.500.001.0 > >0.04545454550.500.001.0 > >0.09090909090.500.001.0 > >0.13636363640.500.001.0 > >
[Pw_forum] Phonones
Dear QE users I try to do a gamma point phonon calculations for say Au6. After doing a SCF calculation (at the gamme point) and using the input file for ph.x of the form: Phonons of Au6 at Gamma &inputph tr2_ph=1.0d-14, amass(1)=196.97, prefix="Au6_dos", outdir="/scratch/heiless", fildyn="Au6.dynG", / 0.0 0.0 0.0 the program comes up with the following error message: from phq_readin : error # 1 cannot start from pw.x data file using Gamma-point tricks The procedure I used works well for solid Si but unfortunately I don't know what the problem for this small cluster is. Any help would be appreciated. Many thanks, Paul -- ** Paul Jennings Centre for Hydrogen and Fuel Cell Research PEMFC Research group School of Chemical Engineering The University of Birmingham Edgbaston, Birmingham B15 2TT (U.K.) E: PCJ994 at bham.ac.uk T: 07816644583 W: www.fuelcells.bham.ac.uk **
[Pw_forum] selection of k-path
Dear PWSCF users, Iam trying to calculate the band structure of a crystal. So for the selection of k-path points Iam using XCRYSDEN software. According to the CIF file of the crystal ,symmetry_space_group is : Pc symmetry type is : Monoclinic The same I gave as input for the crystal and visualized thriugh XCRYSDEN for k-path. It is showing that The Guessed Bravice Lattice not supported . But Pc symmetry group is presnt in Bilbao Crystallographic Server (http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list) Now which points can i take for the crystal and what labelling I can give. Here Iam attaching some data of CIF file and the pwscf input . Please provide me some solutions for this. Thanks in advance. Priyanka, Ph.D Student, IICT, INDIA. -- next part -- A non-text attachment was scrubbed... Name: cif-file-inputpw.doc Type: application/msword Size: 34816 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110221/85c13a23/attachment-0001.doc
[Pw_forum] DOS calculation
Maybe your calculation is heavy (many many bands and k-points) and is actually going on (slowly), but you can't see it. To understand if the program is stuck or is just proceeding silently, use verbosity='high' (it will display additional printout each time a k-point has been completed) or look at the time stamps of the .wfc file(s). HTH GS Il giorno 20/feb/2011, alle ore 04.13, vinoth r ha scritto: > Dear pwscf user, > i want to calculate DOS for Graphene Nanoribbon.I > optimized my GNR using relax calculation.i finished my SCFcalculation > also.while doing NSCF calculation i got like (last few lines of my nscf > output) > > negative rho (up, down): 0.227E-02 0.000E+00 > Starting wfc are 132 atomic wfcs > > total cpu time spent up to now is 90.08 secs > > per-process dynamical memory: 730.3 Mb > > Band Structure Calculation. > > After 5 hours also it doesnt calculate any thing & it doesnt show any > error.Could you help me to rectify the problem. > > with regards > Abenano > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110221/2c093503/attachment.htm
[Pw_forum] Phonones
Hi, You could try in two ways: 1. K_POINTS automatic 1 1 1 0 0 0 This will give you only Gamma point, and G-point tricky will be avoided (hopefully). 2. You can specify in ph.in file ldisp=.true. nq1=2, nq2=2, nq3=2 start_q=1 last_q=1 G-point is the first in the q-list generated. 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 - Original Message From: Paul Jennings To: pw_forum at pwscf.org Sent: Mon, February 21, 2011 3:00:15 PM Subject: [Pw_forum] Phonones Dear QE users I try to do a gamma point phonon calculations for say Au6. After doing a SCF calculation (at the gamme point) and using the input file for ph.x of the form: Phonons of Au6 at Gamma &inputph tr2_ph=1.0d-14, amass(1)=196.97, prefix="Au6_dos", outdir="/scratch/heiless", fildyn="Au6.dynG", / 0.0 0.0 0.0 the program comes up with the following error message: from phq_readin : error # 1 cannot start from pw.x data file using Gamma-point tricks The procedure I used works well for solid Si but unfortunately I don't know what the problem for this small cluster is. Any help would be appreciated. Many thanks, Paul -- ** Paul Jennings Centre for Hydrogen and Fuel Cell Research PEMFC Research group School of Chemical Engineering The University of Birmingham Edgbaston, Birmingham B15 2TT (U.K.) E: PCJ994 at bham.ac.uk T: 07816644583 W: www.fuelcells.bham.ac.uk ** ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] Strange band structure diagram
Dear pwscf users, I did some calculations about bulk TiO2 rutile and got a really strange band structure diagram: http://img840.imageshack.us/i/rutilebands.png/ I checked the input files but could not find the problem, please help me in figuring out it. Best regards, Lun Yue My input files: === rutile.scf.in === &control calculation = 'scf', prefix = 'rutile_scf', verbosity = 'default', / &system ibrav = 6, celldm(1) = 8.680890966, celldm(3) = 0.64394729330137, nat = 6, ntyp = 2, ecutwfc = 40, ecutrho = 400, occupations = 'fixed', nbnd = 40, / &electrons conv_thr = 1.0e-09, electron_maxstep = 100, mixing_beta = 0.3, conv_thr = 1.0e-08, mixing_mode = 'plain', / ATOMIC_SPECIES O 15.999 O.pbe-van_ak.UPF Ti 47.867 Ti.pbe-sp-van_ak.UPF ATOMIC_POSITIONS (angstrom) Ti 0. 0. 0. Ti 2.29686500 2.29686500 1.47906000 O 1.40246577 1.40246577 0. O -1.40246577 -1.40246577 0. O 3.69933077 0.89439923 1.47906000 O 0.89439923 3.69933077 1.47906000 K_POINTS (automatic) 6 6 6 0 0 0 = rutile.bands.in = &control calculation = 'bands', prefix = 'rutile_scf', verbosity = 'default', / &system ibrav = 6, celldm(1) = 8.680890966, celldm(3) = 0.64394729330137, nat = 6, ntyp = 2, ecutwfc = 40, ecutrho = 400, occupations = 'fixed', nbnd = 40, / &electrons conv_thr = 1.0e-09, electron_maxstep = 100, mixing_beta = 0.3, conv_thr = 1.0e-08, mixing_mode = 'plain', / ATOMIC_SPECIES O 15.999 O.pbe-van_ak.UPF Ti 47.867 Ti.pbe-sp-van_ak.UPF ATOMIC_POSITIONS (angstrom) Ti 0. 0. 0. Ti 2.29686500 2.29686500 1.47906000 O 1.40246577 1.40246577 0. O -1.40246577 -1.40246577 0. O 3.69933077 0.89439923 1.47906000 O 0.89439923 3.69933077 1.47906000 K_POINTS crystal 60 0.500.000.501.0 0.4750000.000.4750001.0 0.450.000.451.0 0.4250000.000.4250001.0 0.400.000.401.0 0.3750000.000.3750001.0 0.350.000.351.0 0.3250000.000.3250001.0 0.300.000.301.0 0.2750000.000.2750001.0 0.250.000.251.0 0.2250000.000.2250001.0 0.200.000.201.0 0.1750000.000.1750001.0 0.150.000.151.0 0.1250000.000.1250001.0 0.100.000.101.0 0.0750000.000.0750001.0 0.050.000.051.0 0.0250000.000.0250001.0 0.000.000.001.0 0.000.04545454550.001.0 0.000.09090909090.001.0 0.000.13636363640.001.0 0.000.18181818180.001.0 0.000.22727272730.001.0 0.000.27272727270.001.0 0.000.31818181820.001.0 0.000.36363636360.001.0 0.000.40909090910.001.0 0.000.45454545450.001.0 0.000.500.001.0 0.04545454550.500.001.0 0.09090909090.500.001.0 0.13636363640.500.001.0 0.18181818180.500.001.0 0.22727272730.500.001.0 0.27272727270.500.001.0 0.31818181820.500.001.0 0.36363636360.500.001.0 0.40909090910.500.001.0 0.45454545450.500.001.0 0.500.500.001.0 0.500.500.02941176471.0 0.500.500.05882352941.0 0.500.500.08823529411.0 0.500.500.11764705881.0 0.500.500.14705882351.0 0.500.500.17647058821.0 0.500.500.20588235291.0 0.500
