[Pw_forum] warning message about matdyn.x
On Oct 11, 2012, at 22:38 , Chengyang Li wrote: > I find I can not open matdyn.x correctly, it shows random characters nobody told you to look into a binary file. You have to look into the fortran file. See below. > And when I checked the mailing list, I found this thread has a > similar problem. > > http://www.democritos.it/pipermail/pw_forum/2012-June/024244.html > > In my self consistent calculation input file, I choose to use the > lattice vectors rather than ibrav/celldm, is it the reason that I > can not calculate the phonon frequency with matdyn.x? if you haven't updated your version of matdyn.f90, maybe this is the reason. Mine works. >> your file looks fine, so you have to find out what happened. >> The error message is quite clear and explains what happens >> where: >> > At line 658 of file matdyn.f90 (unit = 1, file = 'cr04.fc') > Fortran runtime error: Bad real number in item 8 of list > input >> >> so: go to line 658 of file matdyn.f90 and find what is read there >> >> 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 --- 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] vc-md only reach half of target temperature
Dear Forum, It try to heat vc-md calculations. But I can not reach the target temperature. When I set tempw = 100 , it will stable at about 38K When I set tempw=1000, it will stable at about 400K. I pasted part of my input bellow. Any one have some idea? Thank you very much. ''' &control calculation = 'vc-md' , prefix = 'alpo4-10' , restart_mode = 'from_scratch' , nstep = 3 , /iprint = 1 , dt = 20 , / &ions pot_extrapolation='second-order' wfc_extrapolation='second-order' ion_temperature = 'berendsen' , tempw = 100 , / &cell cell_dynamics = 'pr' , press = 0 , ''' WANG Riping 2012.10.12 -- ** WANG Riping Ph.D student, Institute for Study of the Earth's Interior,Okayama University, 827 Yamada, Misasa, Tottori-ken 682-0193, Japan Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst) E-mail: wang.riping.81 at gmail.com ** -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/132b03bf/attachment.html
[Pw_forum] error : US j-average not yet implemented
Dear all i want to use the 'Ga.rel-pbe-dn-kjpaw.UPF' and 'As.rel-pbe-n-kjpaw.UPF' for the ZB-GaAs syatem. It is giving the following error::: I am using espresso-5.0.1 in serial version with ubuntu-12.04. Error in routine setup (1): US j-average not yet implemented This error is also the same for the full relativistic ultrasoft pseudopotential 'Ga.rel-pbe-dn-rrkjus.UPF' and 'As.rel-pbe-n-rrkjus.UPF'. Any comment is appreciable in this regards. -- Thanks and Regards Bramha Prasad Pandey Ph.D Student Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/e843388f/attachment.html
[Pw_forum] error : US j-average not yet implemented
On Thu, 2012-10-11 at 22:14 +0530, Bramha Pandey wrote: > Dear all > i want to use the 'Ga.rel-pbe-dn-kjpaw.UPF' and > 'As.rel-pbe-n-kjpaw.UPF' for the ZB-GaAs syatem. > It is giving the following error::: > I am using espresso-5.0.1 in serial version with ubuntu-12.04. > > Error in routine setup (1): > US j-average not yet implemented > These are fully relativistic PPs. You have to use them with lspinorb=.true.. Andrea > > This error is also the same for the full relativistic ultrasoft > pseudopotential 'Ga.rel-pbe-dn-rrkjus.UPF' and > 'As.rel-pbe-n-rrkjus.UPF'. > > Any comment is appreciable in this regards. > > -- > Thanks and Regards > Bramha Prasad Pandey > Ph.D Student Indian School of Mines(ISM) > Dhanbad, INDIA. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Different optical mode frequency at the same q-vector
Dear Dr. Lorenzo Paulatto Hi, this is Kyeong. I was having hard time to figure out how to post questions on the PW_forum and tried different ways from different accounts. That's why my posting was from anonymous name. I also thought it might be easier to explain my problems with the simple example. Here's the real problem. I am generating phonon dispersion of bismuth telluride which has a rhombohedral structure with 5-point basis, and it generates 15 different frequency modes. As I explained in the previous message, the optical frequencys near gamma point are different depending on the propagation directions inside the FBZ. When I only calculated the frequencies at Gamma, it seemed okay, but it went weird as I added even one more q-vector to be calculated. I looked into my input files. I set the structure system as 'ibrav=5' (trigonal) because i found out that it's primitive cell is a simple rhombohedron. I set the K_POINTS as 'automatic 4 4 4 0 0 0' (This may be the one that I need to change to get symmetric structure), but I am not sure how to define the k points. To manage LO-TO splitting, I also set 'epsil=true'. That's pretty much what I have in my input files. I hope this is enough description to get a meaningful help. Any advice will be appreciated. Thank you. Best Regards, >* Hi,*>** Dear dfsgdv dfsdf, >* I will explain my problmes with a simpe example.*>**>* Why don't you explain >posting some useful details of the actual*calculation you have done? Assume I am doing the phonon dispersion [ ...] >* So basically my problem is that I have generated two phonon dispersion*>* >relation: Gamma to Z and Gamma to X, but the optical mode frequencies at*>* >Gamma in the two plots are different.*>** Either there is an error in your input, or the phonon code is smarter than you. I.E. it is applying direction-dependent LO-TO splitting to the modes at Gamma (one ref: <http://cmt.dur.ac.uk/sjc/thesis_prt/node62.html>) If there is indeed a problem with your calculation, you should give us more information in order to get meaningful help. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121010/276e22fc/attachment.html -- next part ------ An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/29502655/attachment.html
[Pw_forum] magnetic moment
On 10/11/2012 04:10 PM, Sakhrawi Taoufek wrote: > i read that the value of starting magnetization is used to brake the > up/dw symmetry in the charge density but when i fix all parameters and > i change the values of starting magnetization the value of total > magnetization and > the magnetic moment of each atom changes. U can't understand the > relation between starting magnetization, total magnetization and the > local magnetic moment > there is any adea?? > thinx Starting magnetization is about the initial guess of the SCF cycle. Total/local magnetization is about the converged (or willing to converge) spin-dependent charge density. May the difference in the two concepts be not clear to someone, some textbook reading could be recommended. If the system is "easy", the final result should not depend on the initial guess. That is not always the case, unfortunately, as magnetic structures often display several E[\rho] minima so you might need to play a bit with the starting guess to cover all possibilities and find the global minimum. Guido -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
[Pw_forum] Different optical mode frequency at the same q-vector
On Oct 10, 2012, at 5:13 PM, Lorenzo Paulatto wrote: > On 5 October 2012 00:33, dfsgdv dfsdf wrote: > Hi, > > Dear dfsgdv dfsdf. Mr/Mrs. Lapack! S. --- Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype) on leave of absence from SISSA, Trieste, presently at the Department of Materials, EPF Lausanne (untill March 2013) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/ac2ad010/attachment.html
[Pw_forum] RE : magnetic moment
I guess you are trying to simulate AF/FM magnetic structure of FeRh. You should not worry about the fact that Fe magnetic moment is not an integer since this is a crystal and not an atom. However I am not sure that you do not have a problem since in the AF structure Rh atom should not bear any magnetic moment (see PRB 46, 14 198 (1992)). You should provide your input file to check if you have defined your system correctly. cyrille Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay cellphone: +33 (0)6 47 53 66 52 IRAMIS, SPCSI, Bat. 462fax :+33 (0)1 69 08 84 46 91191 Gif sur Yvette Cedex email:cyrille.barreteau at cea.fr<mailto:cyrille.barreteau at cea.fr> FRANCE Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ == De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Sakhrawi Taoufek [tsakhrawi at yahoo.com] Date d'envoi : jeudi 11 octobre 2012 11:24 ? : PWSCF Forum Objet : [Pw_forum] magnetic moment Dear all, I try to do a calculation of antiferromagnetic FeRh, by changing different parameters (point_k, smearing, ECUT ...), i can find the expected value of the total magnetic moment wich is not the case for the magnetic moment of each atom. Is there a way to get the magnetic moment of each atom in the input cell?? thinks --- Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia --- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/3fc14273/attachment.html
[Pw_forum] warning message about matdyn.x
I find I can not open matdyn.x correctly, it shows random characters And when I checked the mailing list, I found this thread has a similar problem. http://www.democritos.it/pipermail/pw_forum/2012-June/024244.html In my self consistent calculation input file, I choose to use the lattice vectors rather than ibrav/celldm, is it the reason that I can not calculate the phonon frequency with matdyn.x? Chengyang - Original Message - > From: "Paolo Giannozzi" > To: "PWSCF Forum" > Sent: Thursday, October 11, 2012 1:42:56 AM > Subject: Re: [Pw_forum] warning message about matdyn.x > On Oct 10, 2012, at 20:17 , Chengyang Li wrote: > > > I'm confused what is NaN's, it doesn't contain > > your file looks fine, so you have to find out what happened. > The error message is quite clear and explains what happens > where: > > >>> At line 658 of file matdyn.f90 (unit = 1, file = 'cr04.fc') > >>> Fortran runtime error: Bad real number in item 8 of list > >>> input > > so: go to line 658 of file matdyn.f90 and find what is read there > > 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] wrong results from parallel running of ph.x
Hi all, Recently, I'm trying the the parallel running of ph.x to get the phonon dispersion for example, bcc Fe.I'm following the method from web "http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html#start_q"; <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html#start_q> by the following method: 1) run pw.x with nproc processors and npools pools. 2) run ph.x with nproc*nimage processors, npools pools and nimage images. 3) run ph.x with the same input and recover=.true. on nproc processors and npools pools and only one image. It is found that the parallel result seems incorrect and containing negative frequency.But at other hand the serial running seems correct. Any suggestions? And also, there is another grid method to run ph.x. If we have parallel version and split the q points automatic why do we need the grid? Which one should be the better choice? Thanks in advance. Best, Jia --- Jia Zhang, PhD 1st Physics Institute, Justus-Liebig University of Giessen, Heinrich-Buff-Ring 16, 35392 Giessen, Germany -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/aabe7bee/attachment.html -- next part -- 0.00 283.1336 283.1336 283.1336 0.086603-687.5489 -645.1027 -645.1027 0.173205 -1311.8446 -967.6786 -967.6786 0.259808 -1669.4179 688.9329 688.9329 0.346410 -1752.9098 2175.9564 2175.9564 0.433013 -1652.2879 3227.8151 3227.8151 0.519615 -1557.0977 3796.1795 3796.1795 0.606218 -1609.9201 3759.5405 3759.5405 0.692820 -1692.5642 3100.6445 3100.6445 0.779423 -1497.5788 1918.6667 1918.6667 0.866025 226.7086 226.7086 226.7086 0.952628 839.2030 839.2030 1926.2707 1.0392302134.3543 2134.3543 2691.8754 1.1258332898.6103 2898.6103 2975.3762 1.2124362765.2140 3058.3635 3058.3635 1.2990382082.0835 2616.6867 2616.6867 1.385641 878.5273 1659.0104 1659.0104 1.472243 -1144.4912 -588.4103 -588.4103 1.558846 -1196.5352-1087.6180-1087.6180 1.645448-723.2116 -711.6298 -711.6298 1.732051 0.0.0. 1.832051-948.1472 -759.7845 -759.7845 1.932051 -1532.6431-1228.5129-1228.5129 2.032051 -1527.6862-1225.4525-1225.4525 2.132051-926.1489 -744.8916 -744.8916 2.232051 191.2759 191.2759 237.7840 2.332051-916.2105 -727.0614 -727.0614 2.432051 -1515.1238-1205.2331-1205.2331 2.532051 -1513.4737-1201.2145-1201.2145 2.632051-908.2079 -707.4976 -707.4976 2.732051 283.1336 283.1336 283.1336 2.802761-557.7682 -556.3762 -474.3848 2.873472 -1060.8022-1057.9023 -927.1544 2.944183 -1258.4765-1253.0726-1102.3964 3.014894 -1068.3910-1057.3793 -931.1434 3.085604 216.9377 250.4112 286.3446 3.156315 994.0720 1110.9952 1131.9967 3.2270261151.2059 1293.5541 1316.0284 3.297736 977.6632 1100.3189 1130.8792 3.368447 556.8636 627.0356 683.8563 3.439158 25.1196 25.1196 278.0636 3.489158 627.9688 648.7076 988.9255 3.5391581193.9237 1219.6746 1835.5866 3.5891581643.5126 1644.0990 2535.5565 3.6391581865.8679 1932.7994 3018.3659 3.6891581846.6253 2033.7229 3241.3032 3.7391581564.0078 1936.8534 3186.4639 3.789158 983.1944 1652.5656 2860.0768 3.839158-597.3452 1211.0014 2287.7727 3.889158-902.5142 665.3014 1495.6451 3.939158 226.7086 226.7086 226.7086 3.989158-902.5142 665.3014 1495.6451 4.039158-597.3452 1211.0014 2287.7727 4.089158 983.1944 1652.5656 2860.0768 4.1391581564.0078 1936.8534 3186.4639 4.1891581846.6253 2033.7229 3241.3032 4.2391581865.8679 1932.7994 3018.3659 4.2891581643.5126 1644.0990 2535.5565 4.3391581193.9237 1219.6746 1835.5866 4.389158 627.9688 648.7076 988.9255 4.439158 25.1196 25.1196 278.0636 4.509868 554.8727 625.8072 682.7351 4.580579 973.2728 1097.5317 1128.1786 4.6512901143.2532 1288.2767 1310.8595 4.722000 978.8257 1100.2808 1121.5121 4.792711 106.7990 141.3810 215.4286 4.863422 -1090.8364-1080.0234 -960.1457 4.934132 -1282.3838-1277.0625-1131.6557 5.004843 -1093.7466-1090.9228 -965.9375 5.075554-623.6068 -622.3567 -550.9042 5.146264 0.0.0. -- next part -- A non-text attachment was scrubbed... Name: pstart-parallel.sh Type: application/x-shellscript Size: 5001 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121011/aabe7bee/attachment.bin -- next part -- A non-text attachment was scrubbed... Name: pstart-serial.sh Type: application/x-shellscript Size: 4951 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121011/aabe7bee/attachment-0001.bin
[Pw_forum] magnetic moment
Dear Sakhroui, > Is there a way to get the magnetic moment > of each atom in the input cell?? Bearing in mind that partitioning charge among atoms is arbitrary, the code projwfc.x will do that job by projecting the charge on atomic wavefunctions. Then, mu=rho_up-rho_dw where rho is the charge on the atomic wavefunctions of each atom. Guido PS having a spell-checker installed could be a good idea ;-) -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
[Pw_forum] magnetic moment
i read that the value of starting magnetization is used to brake the up/dw symmetry? in the charge density but when i fix all parameters and i change the values of starting magnetization the value of total magnetization and the magnetic moment of each atom changes. U can't understand the relation between starting magnetization, total magnetization and the local magnetic moment there is any adea?? thinx De?: Guido Fratesi ??: pw_forum at pwscf.org Envoy? le : Jeudi 11 octobre 2012 15h21 Objet?: Re: [Pw_forum] magnetic moment Dear Sakhroui, > Is there a way to get the magnetic moment > of each atom in the input cell?? Bearing in mind that partitioning charge among atoms is arbitrary, the code projwfc.x will do that job by projecting the charge on atomic wavefunctions. Then, mu=rho_up-rho_dw where rho is the charge on the atomic wavefunctions of each atom. Guido PS having a spell-checker installed could be a good idea ;-) -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy ___ 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/20121011/7f55b10f/attachment-0001.html
[Pw_forum] question about DOS-projection
Dear QE users, I'm a new user and I got two questions about pwscf calculation. Could someone help me out? First one is about the DOS of particular part of a slab model. I know how to do DOS for the whole slab system, but how can I get the DOS for like the middle part of a slab? Is there any example? Second question is about average.x. I wanted to calculate the planar average of electrostatic potential and I did it in the same way shown QE examples. I run pp.x first and then average.x. However, the job didn't move forward and showed following message: Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input input files: *pp.x* &inputpp prefix='ZnO-new', outdir="/home/n7388683/QE/tmp", filplot = 'ZnO-new.pot' plot_num= 11 / *average.x* 1 ZnO-new.pot 1.D0 90 1 0.949 Cheers, Jin *Jin Chang* | School of Chemistry, Physics & Mechanical Engineering | Queensland University of Technology | GPO Box 2434 | Brisbane QLD 4001 | AUSTRALIA | CRICOS No. 00213J | Phone: +61 0430244227 | Email: jin.chang at student.qut.edu.au<https://outlook.qut.edu.au/OWA/redir.aspx?C=dd0074882fd549aba790b5f9eda2cdfb&URL=mailto%3ajin.chang%40student.qut.edu.au> -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/5d86709a/attachment.html
[Pw_forum] magnetic moment
Dear all, I try to do a calculation of antiferromagnetic FeRh, by changing different parameters (point_k, smearing, ECUT ...),? i can find the expected value of the total magnetic momentwich is not the case forthe magnetic moment of each atom.Is there a way to get the magnetic moment of each atom in the input cell?? thinks --- Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia --- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/062389c2/attachment.html
[Pw_forum] question about DOS-projection
Dear Jin, there are examples included in the distributions in the "example" folder. BTW: On 10/11/2012 03:02 AM, Jin Chang wrote: > First one is about the DOS of particular part of a slab model. I know > how to do DOS for the whole slab system, but how can I get the DOS for > like the middle part of a slab? Is there any example? Use projwfc.x to project the DOS on individual atoms; then sumpdos.x to sum the DOS of the atoms belonging to the "middle part" of the slab. See PP/examples/example02 for projwfc.x. The use of sumpdos.x is trivial: sumpdos.x ... projwfc.x can be used to slice a real space volume, but I guess you are not willing to do so. In case, PP/examples/example04 HTH, Guido -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
[Pw_forum] RE : magnetic moment
Excuse me, but could you be more specific and "intelligible" . What is exactly your problem? cyrille Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay cellphone: +33 (0)6 47 53 66 52 IRAMIS, SPCSI, Bat. 462fax :+33 (0)1 69 08 84 46 91191 Gif sur Yvette Cedex email:cyrille.barreteau at cea.fr<mailto:cyrille.barreteau at cea.fr> FRANCE Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ == De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Sakhrawi Taoufek [tsakhrawi at yahoo.com] Date d'envoi : jeudi 11 octobre 2012 11:24 ? : PWSCF Forum Objet : [Pw_forum] magnetic moment Dear all, I try to do a calculation of antiferromagnetic FeRh, by changing different parameters (point_k, smearing, ECUT ...), i can find the expected value of the total magnetic moment wich is not the case for the magnetic moment of each atom. Is there a way to get the magnetic moment of each atom in the input cell?? thinks --- Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia --- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/d93729c6/attachment.html
[Pw_forum] warning message about matdyn.x
On Oct 10, 2012, at 20:17 , Chengyang Li wrote: > I'm confused what is NaN's, it doesn't contain your file looks fine, so you have to find out what happened. The error message is quite clear and explains what happens where: >>> At line 658 of file matdyn.f90 (unit = 1, file = 'cr04.fc') >>> Fortran runtime error: Bad real number in item 8 of list input so: go to line 658 of file matdyn.f90 and find what is read there 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] warning message about matdyn.x
NaN is Not a Number ... tipicaly the result of a division by zero or some other illegal operations... signals that something went wrong in the calculation what went wrong is hard to say stefano On 10/10/2012 08:17 PM, Chengyang Li wrote: > I'm confused what is NaN's, it doesn't contain . > > Chengyang > > - Original Message - >> From: "Paolo Giannozzi" >> To: "PWSCF Forum" >> Sent: Wednesday, October 10, 2012 1:03:26 PM >> Subject: Re: [Pw_forum] warning message about matdyn.x >> On Oct 10, 2012, at 18:09 , Chengyang Li wrote: >> >>> At line 658 of file matdyn.f90 (unit = 1, file = 'cr04.fc') >>>Fortran runtime error: Bad real number in item 8 of list input >>> >>> Does anyone have hint about this problem? >> Have a look into file cr04.fc: it contains NaN's, or >> >> 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121011/c310aa18/attachment.html
