From xcrysden@democritos.it Sat Dec 2 09:15:15 2006 From: xcrysden@democritos.it (Yingli Niu) Date: Sat, 2 Dec 2006 01:15:15 -0800 (PST) Subject: [xcrysden] How does xcrysden calculate and show the length of the force! Message-ID: <160094.17702.qm@web15612.mail.cnb.yahoo.com> Dear all, Have you ever plot forces using xcrysden? e.g. there are 2 atoms in the primitive cell(case.xsf): 6 0.00 0.00 0.00 0.00 0.00 1.00 6 0.25 0.25 0.25 0.00 0.00 2.00 Surely you can set the data: 6 0.00 0.00 0.00 0.00 0.00 1.00 6 0.25 0.25 0.25 0.00 0.00 3.00 But you will find the length of force of atom 2 is more longer than atom1. It is not 1:2 or 1:3 . Is it a bug? I have download the C source file. Where is the code the plot the force? How can I fixed it? Best Regards! Yingli Niu ____________________________________________________________________________________ Need a quick answer? Get one in minutes from people who know. Ask your question on www.Answers.yahoo.com From xcrysden@democritos.it Thu Dec 7 14:51:01 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Thu, 07 Dec 2006 15:51:01 +0100 Subject: [xcrysden] XCrySDen and Cygwin In-Reply-To: <000901c711fe$119cc2c0$0301a8c0@w2agz> References: <000901c711fe$119cc2c0$0301a8c0@w2agz> Message-ID: <1165503062.2477.45.camel@localhost.localdomain> On Mon, 2006-11-27 at 00:28 -0800, Paul M. Grant wrote: > But=85xcConfigure has as issue with XP directories in its path that > have =93blanks=94 in the directory name (my Cygwin home subdirectory is > Paul M. Grant, following on my principal userid account). The path is > not properly recognized by xcConfigure.sh, even though ... You can configure xcrysden manually. Miminal installation/configuration of xcrysden is to define the XCRYSDEN_TOPDIR and XCRYSDEN_SCRATCH environmental variables (XCRYSDEN_TOPDIR should point to XCrySDen root directory) and to create the XCRYSDEN_SCRATCH directory.=20 Follow this link: http://www.xcrysden.org/doc/install.html Therein you will find what xcConfigure does, and you can do that manually. I don't know, however, what will be the effect of white-space in the XCRYSDEN environmental variables ... (it may even fail to work ...) > One more question=85how can I =93post-install=94 packages such as babel= , > imagemagick, whirlgif and mpeg_encode after installation of XCrySDen > in either or both Cygwin or native Linux? On both linux and cygwin ImageMagick package exists, and I gues it is installed by default on many distributions (i.e. check if you have the "display" program). >=20 For babel see: http://openbabel.sourceforge.net/ Many linux distributions have whirlgif package, if not try with: http://www.danbbs.dk/~dino/whirlgif/ >=20 mpeg_encode is getting obsolete, you may find the sources on: http://bmrc.berkeley.edu/ftp/pub/multimedia/mpeg/encode/mpeg_encode-1.5b-= src.tar.gz Regards, Tone From xcrysden@democritos.it Fri Dec 8 03:15:18 2006 From: xcrysden@democritos.it (W. YU) Date: Thu, 7 Dec 2006 19:15:18 -0800 (PST) Subject: [xcrysden] PWscf structure in xcrysden problem Message-ID: <20061208031519.12108.qmail@web51009.mail.yahoo.com> Dear XcrysDen uses, =0A=0AI have been testing again an again for it to show= my PWscf input files. I met several problems=0Aand I really appreciate if = someone could help me out.=0A=0A1. I tried a very simple NaCl structure inp= ut . But when I changed the parameter=0A Celldm(1) value, some times, it = jush shows parts of the atoms and sometimes =0A it works well. I am real= ly confused about this "strange?" behaviour. The input which =0A is not s= hown properly is as follows: =0A ( If I change the celldm(1) to other va= lues such as 6.92, it does work.)=0A=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A &control=0A calculation = =3D 'scf',=0A restart_mode =3D 'from_scratch',=0A outdir =3D '/root/pws= cf_workspace/tmp/',=0A pseudo_dir =3D '/root/pwscf/pseudo/',=0A tstress= =3D .true.=0A /=0A &system =0A ibrav =3D 2, celldm(1) =3D6.93,=0A = nat=3D 2, ntyp=3D 2,ecutwfc =3D 25.0,ecutrho =3D 200.0,=0A/=0A&electron=0A= conv_thr =3D 1.0d-8=0A mixing_beta =3D 0.7=0A/=0AATOMIC_SPECIES=0A N= a 6.941 Li_VDB_LDA_SEMI.UPF =0A Cl 1.008 H.pz-van_ak.UPF =0AATOMIC_POSIT= IONS =0A Na 0.00 0.00 0.00 =0A Cl 0.50 0.50 0.50 =0AK_POINTS automatic =0A= 8 8 8 1 1 1 =0A =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A 2. I = found if the input atomic positions are not in the same PRIMITIVE =0A un= it cell, it cannot be shown well. Is this true? If so, I have to give=0A = all the atomic coordinates in the same PRIMITIVE unit cell. But ]=0A th= is is sometimes not so convenient say if we have a BCC structure =0A of = several atoms. Even a simple NaCl structure will not work the way=0A it = is supposed to if the two atomic coordinates (for Na and Cl) are =0A giv= en as follow: =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=0AATOMIC_POSITIONS =0A Na 0.00 0.00 0.00 =0A Cl 0= .50 0.00 0.00 =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=0A And the following is a complet input of anot= her BCO structure input =0A for Li2CuO2 which doesn't look the way it sh= ould be:=0A=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=0A &control=0A title =3D Li2CuO2 ,=0A calculat= ion =3D 'scf' ,=0A restart_mode =3D 'from_scratch' ,=0A outdir =3D '/ro= ot/pwscf_workspace/tmp/' ,=0A pseudo_dir =3D '/root/pwscf/pseudo/' ,=0A = prefix =3D Li2CuO2 ,=0A tstress =3D .true. ,=0A tprnfor =3D .true. ,= =0A /=0A &system=0A ibrav =3D 11,=0A celldm(1) =3D 6.9051,=0A celldm(= 2) =3D 0.78188,=0A celldm(3) =3D 2.6634,=0A nat =3D 5,=0A ntyp =3D 3,= =0A ecutwfc =3D 25 ,=0A ecutrho =3D 200 ,=0A /=0A &electron=0A mixing= _beta =3D 0.2 ,=0A diagonalization =3D 'cg' ,=0A /=0AATOMIC_SPECIES=0A = Li 6.94100 Li.pz-s-van_ak.UPF =0A Cu 63.55000 Cu.pz-n-van_ak.UPF = =0A O 16.00000 O.pz-van_ak.UPF =0AATOMIC_POSITIONS crystal =0A Li = 0.500000000 0.000000000 0.289200000 0 0 0 =0A Li 0.50= 0000000 0.000000000 0.710800000 0 0 0 =0A Cu 0.000000000 = 0.500000000 0.500000000 0 0 0 =0A O 0.000000000 0.000= 000000 0.357600000 0 0 0 =0A O 0.000000000 0.000000000 = 0.642400000 0 0 0 =0AK_POINTS automatic =0A 4 4 2 1 1 1 =0A=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0ASorry for= this lengthy email and thanks a lot if anybody knows the =0Aanswer.=0A=0AB= est,=0A=0AWen Yu=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A= =0ADr. Wen Yu=0A=0APhysics Department=0AUniversity of Science and Technolog= y of Beijing,=0Awenyu@sas.ustb.edu.cn=0A=0A=0A =0A_________________________= ___________________________________________________________=0AAny questions= ? Get answers on any topic at www.Answers.yahoo.com. Try it now. From xcrysden@democritos.it Fri Dec 8 03:31:47 2006 From: xcrysden@democritos.it (W. YU) Date: Thu, 7 Dec 2006 19:31:47 -0800 (PST) Subject: [xcrysden] PWscf structure in xcrysden problem Message-ID: <427741.6895.qm@web51013.mail.yahoo.com> Dear XcrysDen uses, I have been testing again an again for it to show my PWscf input files. I met several problems and I really appreciate if someone could help me out. 1. I tried a very simple NaCl structure input . But when I changed the parameter Celldm(1) value, some times, it jush shows parts of the atoms and sometimes it works well. I am really confused about this "strange?" behaviour. The input which is not shown properly is as follows: ( If I change the celldm(1) to other values such as 6.92, it does work.) =========================== &control calculation = 'scf', restart_mode = 'from_scratch', outdir = '/root/pwscf_workspace/tmp/', pseudo_dir = '/root/pwscf/pseudo/', tstress = .true. / &system ibrav = 2, celldm(1) =6.93, nat= 2, ntyp= 2,ecutwfc = 25.0,ecutrho = 200.0, / &electron conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Na 6.941 Li_VDB_LDA_SEMI.UPF Cl 1.008 H.pz-van_ak.UPF ATOMIC_POSITIONS Na 0.00 0.00 0.00 Cl 0.50 0.50 0.50 K_POINTS automatic 8 8 8 1 1 1 ======================================== 2. I found if the input atomic positions are not in the same PRIMITIVE unit cell, it cannot be shown well. Is this true? If so, I have to give all the atomic coordinates in the same PRIMITIVE unit cell. But ] this is sometimes not so convenient say if we have a BCC structure of several atoms. Even a simple NaCl structure will not work the way it is supposed to if the two atomic coordinates (for Na and Cl) are given as follow: ==================================================== ATOMIC_POSITIONS Na 0.00 0.00 0.00 Cl 0.50 0.00 0.00 ==================================================== And the following is a complet input of another BCO structure input for Li2CuO2 which doesn't look the way it should be: ===================================================== &control title = Li2CuO2 , calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/root/pwscf_workspace/tmp/' , pseudo_dir = '/root/pwscf/pseudo/' , prefix = Li2CuO2 , tstress = .true. , tprnfor = .true. , / &system ibrav = 11, celldm(1) = 6.9051, celldm(2) = 0.78188, celldm(3) = 2.6634, nat = 5, ntyp = 3, ecutwfc = 25 , ecutrho = 200 , / &electron mixing_beta = 0.2 , diagonalization = 'cg' , / ATOMIC_SPECIES Li 6.94100 Li.pz-s-van_ak.UPF Cu 63.55000 Cu.pz-n-van_ak.UPF O 16.00000 O.pz-van_ak.UPF ATOMIC_POSITIONS crystal Li 0.50 0.00 0.2892 0 0 0 Li 0.50 0.00 0.7108 0 0 0 Cu 0.00 0.50 0.5000 0 0 0 O 0.00 0.00 0.3576 0 0 0 O 0.00 0.00 0.6424 0 0 0 K_POINTS automatic 4 4 2 1 1 1 ================================================ Sorry for this lengthy email and thanks a lot if anybody knows the answer. Best, Wen Yu ================= Dr. Wen Yu Physics Department University of Science and Technology of Beijing, wenyu@sas.ustb.edu.cn ____________________________________________________________________________________ Do you Yahoo!? Everyone is raving about the all-new Yahoo! Mail beta. http://new.mail.yahoo.com From xcrysden@democritos.it Fri Dec 8 09:42:54 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 08 Dec 2006 10:42:54 +0100 Subject: [xcrysden] How does xcrysden calculate and show the length of the force! In-Reply-To: <160094.17702.qm@web15612.mail.cnb.yahoo.com> References: <160094.17702.qm@web15612.mail.cnb.yahoo.com> Message-ID: <1165570974.2471.11.camel@localhost.localdomain> Yingli Niu wrote: > Have you ever plot forces using xcrysden? > e.g. there are 2 atoms in the primitive > cell(case.xsf): > > 6 0.00 0.00 0.00 0.00 0.00 1.00 > 6 0.25 0.25 0.25 0.00 0.00 2.00 > > Surely you can set the data: > > 6 0.00 0.00 0.00 0.00 0.00 1.00 > 6 0.25 0.25 0.25 0.00 0.00 3.00 > > But you will find the length of force of atom 2 is > more longer than atom1. It is not 1:2 or 1:3 . > > Is it a bug? Yes, it is. Thank you very much for spotting it. The size of the force was, unfortunately, accounted twice, so the scaling was quadratic and not linear. THIS IS A SEVERE BUG. For everyone that uses the force-feature of xcrysden, you may wish to download the fixed version from: Linux static version: http://www.xcrysden.org/download/xc-pre1.5b-linuxPC-static.tar.gz Sources: http://www.xcrysden.org/download/xc-pre1.5b-src.tar.gz > Where is the code the plot the force? It is in C/xcForces.c and C/forces.c. The bug was in the first file. Regards, Tone From xcrysden@democritos.it Fri Dec 8 10:56:43 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Fri, 08 Dec 2006 11:56:43 +0100 Subject: [xcrysden] PWscf structure in xcrysden problem In-Reply-To: <20061208031519.12108.qmail@web51009.mail.yahoo.com> References: <20061208031519.12108.qmail@web51009.mail.yahoo.com> Message-ID: <1165575403.6443.11.camel@localhost.localdomain> On Thu, 2006-12-07 at 19:15 -0800, W. YU wrote: > Dear XcrysDen uses, > > I have been testing again an again for it to show my PWscf input files. I met several problems > and I really appreciate if someone could help me out. > > 1. I tried a very simple NaCl structure input . But when I changed the parameter > Celldm(1) value, some times, it jush shows parts of the atoms and sometimes > it works well. It is the first time I encountered something like this. You are right, it happens as you reported: by merely changing the lattice parameter, some atoms are croped that shouldn't be. This boils down to the roundoff probelm/error. I have (hopefully) fixed it in the code. > 2. I found if the input atomic positions are not in the same PRIMITIVE > unit cell, it cannot be shown well. Is this true? It shouldn't be. This, again, is related to item-1 (roundoff error). > And the following is a complet input of another BCO structure input > for Li2CuO2 which doesn't look the way it should be: As far as I can see the structure looks as BCO. You will have to help me with this, because I am not familiar with the BCO structures. Please generate a large enough cluster of atoms of this structure and send me such coordinates (Cartesian), so that I will be able to check what is wrong in the xcrysden's structure. Regards, Tone From xcrysden@democritos.it Sat Dec 9 11:50:53 2006 From: xcrysden@democritos.it (Yingli Niu) Date: Sat, 9 Dec 2006 03:50:53 -0800 (PST) Subject: [xcrysden] Re: How does xcrysden calculate and show the length of the force! Message-ID: <182266.4764.qm@web15602.mail.cnb.yahoo.com> Dear Tone, I have download: http://www.xcrysden.org/download/xc-pre1.5b-linuxPC-static.tar.gz When I used xcrysden to open an axsf file, clicked "Display", then selected "Forces", the force vectors appeared on the screens! Then I clicked "Modify", clicked "force setting", the "Forces: Setting" panel appeared. I wanted to change "Length Factor" and other parameters. But I found that I could not input number from keyboard except "Length Factor for arrow-cap". It meant that I could not change the number in the input-box except "Length Factor for arrow-cap". But when I used the old version xcrysden, which had the bug of force length, it could run normally! What was the problem? Regards! Yingli > Yingli Niu wrote: > > Have you ever plot forces using xcrysden? > > e.g. there are 2 atoms in the primitive > > cell(case.xsf): > > > > 6 0.00 0.00 0.00 0.00 0.00 1.00 > > 6 0.25 0.25 0.25 0.00 0.00 2.00 > > > > Surely you can set the data: > > > > 6 0.00 0.00 0.00 0.00 0.00 1.00 > > 6 0.25 0.25 0.25 0.00 0.00 3.00 > > > > But you will find the length of force of atom 2 is > > more longer than atom1. It is not 1:2 or 1:3 . > > > > Is it a bug? > > Yes, it is. Thank you very much for spotting it. The > size of the force > was, unfortunately, accounted twice, so the scaling > was quadratic and > not linear. > THIS IS A SEVERE BUG. For everyone that uses the > force-feature of > xcrysden, you may wish to download the fixed version > from: > > Linux static version: > http://www.xcrysden.org/download/xc-pre1.5b-linuxPC-static.tar.gz > > Sources: > http://www.xcrysden.org/download/xc-pre1.5b-src.tar.gz > > > > Where is the code the plot the force? > > It is in C/xcForces.c and C/forces.c. The bug was in > the first file. > > Regards, To >http://www.xcrysden.org/download/xc-pre1.5b-linuxPC-static.tar.gz Sources: http://www.xcrysden.org/download/xc-pre1.5b-src.tar.gz" ____________________________________________________________________________________ Want to start your own business? Learn how on Yahoo! Small Business. http://smallbusiness.yahoo.com/r-index From xcrysden@democritos.it Sun Dec 10 22:53:44 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Sun, 10 Dec 2006 23:53:44 +0100 (CET) Subject: [xcrysden] Re: How does xcrysden calculate and show the length of the force! In-Reply-To: <182266.4764.qm@web15602.mail.cnb.yahoo.com> References: <182266.4764.qm@web15602.mail.cnb.yahoo.com> Message-ID: <53119.84.41.36.52.1165791224.squirrel@nabiralnik.ijs.si> > I wanted to change "Length Factor" and other > parameters. But I found that I could not input number > from keyboard except "Length Factor for arrow-cap". Strange. This part wasn't touched. There were reports that numbers cannot be input from keyboard (I don't know the reason). But in such cases it was general: no keyboard input everywhere. But your reported behaviour is something new. Does anybody else has the same experience? Regards, Tone From xcrysden@democritos.it Tue Dec 12 06:36:13 2006 From: xcrysden@democritos.it (W. YU) Date: Mon, 11 Dec 2006 22:36:13 -0800 (PST) Subject: [xcrysden] again-PWscf structure in xcrysden problem Message-ID: <20061212063613.67673.qmail@web51015.mail.yahoo.com> Dear Tone, Thank you very much for answering my former questions! I am providing some materials for you to help me with the last question I made: >As far as I can see the structure looks as BCO. You >will have to help >me >with this, because I am not familiar with the BCO >structures. Please >generate a large enough cluster of atoms of this >structure and send me >such coordinates (Cartesian), so that I will be able >to check what is >wrong in the xcrysden's structure The following are four links to the two inputs and two pictures of my systems. The name of the files are self-explanatory. One is for BCO and another is a primitive Othorhombic cell. So the conventional cell of the BCO structure should be the same as the primitive cell of the primitive othorhombic structure which can be show correctly by XcrysDen. The BCO structure looks fine but the atomic coordinates are wrong. Hope these will help you to locate my problem. http://www.geocities.com/yuwen_66/li2cuo2_Immm-in.htm http://www.geocities.com/yuwen_66/li2cuo2_Pmmm-in.htm http://www.geocities.com/yuwen_66/Li2CuO2_Immm.PNG http://www.geocities.com/yuwen_66/Li2CuO2_Pmmm.PNG Best regards, Wen YU ____________________________________________________________________________________ Have a burning question? Go to www.Answers.yahoo.com and get answers from real people who know. From xcrysden@democritos.it Tue Dec 12 11:12:34 2006 From: xcrysden@democritos.it (Yingli Niu) Date: Tue, 12 Dec 2006 03:12:34 -0800 (PST) Subject: [xcrysden] Re: How does xcrysden calculate and show the length of the force! In-Reply-To: <20061211064117.9561.69550.Mailman@democritos.sissa.it> Message-ID: <20061212111234.69122.qmail@web15615.mail.cnb.yahoo.com> Dear Tone I had said that the old version( xc-1.4.1bin-linuxPC-static.tar.gz ) could work normally on my computer. My linux system is "fedora core 5" > Strange. This part wasn't touched. There were > reports that > numbers cannot be input from keyboard (I don't know > the reason). > But in such cases it was general: no keyboard input > everywhere. > > But your reported behaviour is something new. > Does anybody else has the same experience? Regards, Yingli ____________________________________________________________________________________ Do you Yahoo!? Everyone is raving about the all-new Yahoo! Mail beta. http://new.mail.yahoo.com From xcrysden@democritos.it Tue Dec 12 10:15:37 2006 From: xcrysden@democritos.it (Pavel Chizhov) Date: Tue, 12 Dec 2006 13:15:37 +0300 Subject: [xcrysden] Running under CYGWIN problem Message-ID: Dear colleagues, I've encountered one strange problem running XCrysDen under CYGWIN. I've installed Tcl/Tk libraries (wish works), OpenGL libraries and so on, exported all the environmental variables... Then, when starting ~/XCrysden-.../xcrysden, the window with the label picture appears, then even the main window appears for the tiny moment and then the execution finishes. No errors are listed in STDOUT. Does anybody have nay ideas on it? I'll really appreciate the help. With best wishes, Pavel Chizhov From xcrysden@democritos.it Tue Dec 12 21:52:46 2006 From: xcrysden@democritos.it (Yosuke Kanai) Date: Tue, 12 Dec 2006 13:52:46 -0800 Subject: [xcrysden] An error opening a large axsf file Message-ID: <457F24AE.6020406@berkeley.edu> Hi all, I am having a problem with reading a large axsf (221, 121, 253 3D grid data points) file from PWSCF program, giving the following error message in a pop-up. --------------------------------------- ERROR: ERROR: An Error occured, while reading XFS file /home/kanai/xcrys_tmp/xc_23703/cDDWWT_361a.axsf.raw ---------------------------------------- I am using Version: 1.4.1 on RH Linux. Does anyone have any ideas ? Thank you, Yosuke - From xcrysden@democritos.it Wed Dec 13 08:04:42 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 13 Dec 2006 09:04:42 +0100 (CET) Subject: [xcrysden] again-PWscf structure in xcrysden problem In-Reply-To: <20061212063613.67673.qmail@web51015.mail.yahoo.com> References: <20061212063613.67673.qmail@web51015.mail.yahoo.com> Message-ID: <38725.84.41.36.52.1165997082.squirrel@nabiralnik.ijs.si> > > > The following are four links to the two inputs and two > pictures of my systems. The name of the files are > self-explanatory. Indeed they are. The info your provided was very good, and I was able to construct the XSF file from scratch. You were right, there is a bug. I found that the xcrysden itself is OK, but the problem is in the pwi2xsf filter (i.e. conversion of PWscf input file to XSF file). The fix follows ... Regards, Tone From xcrysden@democritos.it Wed Dec 13 08:07:32 2006 From: xcrysden@democritos.it (Tone Kokalj) Date: Wed, 13 Dec 2006 09:07:32 +0100 (CET) Subject: [xcrysden] An error opening a large axsf file In-Reply-To: <457F24AE.6020406@berkeley.edu> References: <457F24AE.6020406@berkeley.edu> Message-ID: <38726.84.41.36.52.1165997252.squirrel@nabiralnik.ijs.si> > Hi all, > > I am having a problem with reading a large axsf (221, 121, 253 3D grid > data points) file from PWSCF program, > giving the following error message in a pop-up. > > --------------------------------------- > ERROR: ERROR: An Error > occured, while reading XFS file > /home/kanai/xcrys_tmp/xc_23703/cDDWWT_361a.axsf.raw > ---------------------------------------- > > I am using Version: 1.4.1 on RH Linux. Your grid is big indeed, but in principle, parsing small or big file shouldn't make any difference. Can you put your BIG file to some web location and send me the link, so that I can download and see what is going on. Regards, Tone