From xcrysden@democritos.it  Mon Aug 14 20:06:02 2006
From: xcrysden@democritos.it (Jesse Noffsinger)
Date: Mon, 14 Aug 2006 12:06:02 -0700
Subject: [xcrysden] Fermi surface and pwscf
Message-ID: <a53cba180608141206s10481422j98e087c4d71885ec@mail.gmail.com>

------=_Part_187038_28169509.1155582362545
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Hello,
I was looking through the archives and there seems to be some information
about using PWSCF output to construct a fermi surface in XCrysden, but the
information appears to be incomplete.  I am attempting to construct my own
BXSF file and have had success in getting XCrysden to plot something -- but
I'm pretty sure it's not a good something.
My two questions are:
1) Is the grid of points in cartesian coordinates or along the primitive
vectors? (your example is a sc structure, so it's hard to tell)
2) When I tell pwscf to calculate a 20x20x20 grid I get 4000 pts (so 1/2 of
what I should).  I know this isn't your area, but maybe you've had
experience with this -- where do I get the rest of the points?
Thank you
Jesse Noffsinger
University of California, Berkeley

------=_Part_187038_28169509.1155582362545
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Hello,<br>I was looking through the archives and there seems to be some information about using PWSCF output to construct a fermi surface in XCrysden, but the information appears to be incomplete.&nbsp; I am attempting to construct my own BXSF file and have had success in getting XCrysden to plot something -- but I'm pretty sure it's not a good something.
<br>My two questions are: <br>1) Is the grid of points in cartesian coordinates or along the primitive vectors? (your example is a sc structure, so it's hard to tell)<br>2) When I tell pwscf to calculate a 20x20x20 grid I get 4000 pts (so 1/2 of what I should).&nbsp; I know this isn't your area, but maybe you've had experience with this -- where do I get the rest of the points?
<br>Thank you<br>Jesse Noffsinger<br>University of California, Berkeley<br>

------=_Part_187038_28169509.1155582362545--

From xcrysden@democritos.it  Mon Aug 14 20:24:10 2006
From: xcrysden@democritos.it (Eyvaz Isaev)
Date: Mon, 14 Aug 2006 12:24:10 -0700 (PDT)
Subject: [xcrysden] Fermi surface and pwscf
In-Reply-To: <a53cba180608141206s10481422j98e087c4d71885ec@mail.gmail.com>
Message-ID: <20060814192410.12566.qmail@web60318.mail.yahoo.com>

Hi, 

> I was looking through the archives and there seems
> to be some information
> about using PWSCF output to construct a fermi
> surface in XCrysden, but the
> information appears to be incomplete. 
What do you meean? Which kind of information has to be
added?

> 1) Is the grid of points in cartesian coordinates or
> along the primitive
> vectors? (your example is a sc structure, so it's
> hard to tell)
As far as I remember they are wrt basis vectors. 

> 2) When I tell pwscf to calculate a 20x20x20 grid I
> get 4000 pts (so 1/2 of  what I should).  I know
this > isn't your area, but  maybe you've had 
experience 
> with this -- where do I get the rest of  the points?
If you check carefully you might find example08 where
is a complete example how to do it. There is another
program to prepare input parameters for PWSCF.


Bests,
Eyvaz.
> Thank you
> Jesse Noffsinger
> University of California, Berkeley
> 


__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 

From xcrysden@democritos.it  Thu Aug 17 09:39:48 2006
From: xcrysden@democritos.it (Mahajan, Arun (GE, Research, consultant))
Date: Thu, 17 Aug 2006 14:09:48 +0530
Subject: [xcrysden] Unable to Insall XCrysDen on EMT64 Machines
Message-ID: <E68D015C44ECE048A7DDD2E4A2DDFFD70B263F6A@BANMLVEM03.e2k.ad.ge.com>

Support,

I'm tring to install XCrysDEn on intel's EMT64 server. The =
hardware/software specifications are

Linux localhost 2.4.21-32.EL #1 SMP Fri Apr 15 21:02:58 EDT 2005 x86_64 =
x86_64 x86_64 GNU/Linux

The installation comes out with the following error
----------------------------------------------------
xcHBonds.c: In function `_Hbond_MakeList':
xcHBonds.c:264: warning: passing arg 4 of `Tcl_SplitList' from =
incompatible pointer type
gcc  -ansi -fwritable-strings  -funroll-loops -fPIC -DUSE_FONTS -m32 =
detnsplit.o xcAppInit.o xcballstick.o xcviewport.o xcLabels.o vectors.o =
xcDisplayFunc2.o xcAtomAdd.o loadValues.o hpsort.o auxilproc.o xcdebug.o =
3D.o xcDisplayFunc.o readstrf.o mxmymz.o remakestr.o xcSelect.o =
readisodata.o lighting.o xcGLparam.o colorplane.o isorender.o =
polygonise.o polygonise_auxil.o xcIsoSurf.o voronoi.o xcBz.o =
xcSuperCell.o xcPrimitives.o setOpenGLState.o memory.o isoMalloc.o =
isoInterpolate.o readPlvertex.o splineInt.o paraSize.o isoline.o =
xcIsoSpaceSel.o cells.o xcWigner.o xcTogl.o datagrid.o sInfo.o =
xcIsoDataGrid.o xcColorScheme.o xcReadXSF.o xcF3toI4.o xcFractCoor.o =
signal.o MarchCubes.o isosurf.o xcMolSurf.o cryNewContext.o fs.o =
cryDispFunc.o cryDispFuncMultiFS.o crySetProj.o crySurfArgs.o crySurf.o =
cryTransform.o cryClip.o cryTogl.o forces.o xcForces.o gl2psPrintTogl.o =
ppmPrintTogl.o lcasi.o lcasif.o xcFont.o fog.o writeXSF.o hbonds.o =
xcHBonds.o linear.o  togl.o gl2ps.o sgiRasterFont.o sgiAux.o \
-o xcrys /root/XCrySDen-1.4.1s-all/external/lib/libtk8.4.so =
/root/XCrySDen-1.4.1s-all/external/lib/libtcl8.4.so =
/root/XCrySDen-1.4.1s-all/external/lib/libGLU.so =
/root/XCrySDen-1.4.1s-all/external/lib/libGL.so -L/usr/X11R6/lib -lXmu =
-lX11 -lXext -lm
/root/XCrySDen-1.4.1s-all/external/lib/libtk8.4.so: could not read =
symbols: Invalid operation
collect2: ld returned 1 exit status
make[2]: *** [xcrys] Error 1
make[2]: Leaving directory `/root/XCrySDen-1.4.1s-all/C'
make[1]: *** [compile] Error 2
make[1]: Leaving directory `/root/XCrySDen-1.4.1s-all/C'
make: *** [src-C] Error 2
-------------------------------------------------------
Thanks in advance
-Arun Mahajan




From xcrysden@democritos.it  Fri Aug 18 17:01:53 2006
From: xcrysden@democritos.it (Tone Kokalj)
Date: Fri, 18 Aug 2006 18:01:53 +0200
Subject: [xcrysden] Fermi surface and pwscf
In-Reply-To: <a53cba180608141206s10481422j98e087c4d71885ec@mail.gmail.com>
References: <a53cba180608141206s10481422j98e087c4d71885ec@mail.gmail.com>
Message-ID: <1155916913.6215.126.camel@localhost.localdomain>

On Mon, 2006-08-14 at 12:06 -0700, Jesse Noffsinger wrote:
> My two questions are: 
> 1) Is the grid of points in cartesian coordinates or along the
> primitive vectors? (your example is a sc structure, so it's hard to
> tell)

The grid of points is "along" the primitive reciprocal lattice vectors.
In other words: the grid of points is a uniform grid-of-points contained
in the reciprocal unit cell.

> 2) When I tell pwscf to calculate a 20x20x20 grid I get 4000 pts (so
> 1/2 of what I should).  I know this isn't your area, but maybe you've
> had experience with this -- where do I get the rest of the points? 

Because of the time-reversal symmetry. If you have a simmetric
structure  
the PWscf (or any other ab inito program) will generate even lesser
number of k-points ...

Regards, Tone


From xcrysden@democritos.it  Fri Aug 18 17:08:10 2006
From: xcrysden@democritos.it (Tone Kokalj)
Date: Fri, 18 Aug 2006 18:08:10 +0200
Subject: [xcrysden] Unable to Insall XCrysDen on EMT64 Machines
In-Reply-To: <E68D015C44ECE048A7DDD2E4A2DDFFD70B263F6A@BANMLVEM03.e2k.ad.ge.com>
References: <E68D015C44ECE048A7DDD2E4A2DDFFD70B263F6A@BANMLVEM03.e2k.ad.ge.com>
Message-ID: <1155917290.6215.134.camel@localhost.localdomain>

On Thu, 2006-08-17 at 14:09 +0530, Mahajan, Arun (GE, Research,
consultant) wrote:
> Support,
>=20
> I'm tring to install XCrysDEn on intel's EMT64 server. The hardware/softw=
are specifications are
>=20
> Linux localhost 2.4.21-32.EL #1 SMP Fri Apr 15 21:02:58 EDT 2005 x86_64 x=
86_64 x86_64 GNU/Linux
>=20
> The installation comes out with the following error
> ----------------------------------------------------
> xcHBonds.c: In function `_Hbond_MakeList':
> xcHBonds.c:264: warning: passing arg 4 of `Tcl_SplitList' from incompatib=
le pointer type
> gcc  -ansi -fwritable-strings  -funroll-loops -fPIC -DUSE_FONTS -m32 detn=
split.o xcAppInit.o xcballstick.o xcviewport.o xcLabels.o vectors.o xcDispl=
ayFunc2.o xcAtomAdd.o loadValues.o hpsort.o auxilproc.o xcdebug.o 3D.o xcDi=
splayFunc.o readstrf.o mxmymz.o remakestr.o xcSelect.o readisodata.o lighti=
ng.o xcGLparam.o colorplane.o isorender.o polygonise.o polygonise_auxil.o x=
cIsoSurf.o voronoi.o xcBz.o xcSuperCell.o xcPrimitives.o setOpenGLState.o m=
emory.o isoMalloc.o isoInterpolate.o readPlvertex.o splineInt.o paraSize.o =
isoline.o xcIsoSpaceSel.o cells.o xcWigner.o xcTogl.o datagrid.o sInfo.o xc=
IsoDataGrid.o xcColorScheme.o xcReadXSF.o xcF3toI4.o xcFractCoor.o signal.o=
 MarchCubes.o isosurf.o xcMolSurf.o cryNewContext.o fs.o cryDispFunc.o cryD=
ispFuncMultiFS.o crySetProj.o crySurfArgs.o crySurf.o cryTransform.o cryCli=
p.o cryTogl.o forces.o xcForces.o gl2psPrintTogl.o ppmPrintTogl.o lcasi.o l=
casif.o xcFont.o fog.o writeXSF.o hbonds.o xcHBonds.o linear.o  togl.o gl2p=
s.o sgiRasterFont.o sgiAux.o \
> -o xcrys /root/XCrySDen-1.4.1s-all/external/lib/libtk8.4.so /root/XCrySDe=
n-1.4.1s-all/external/lib/libtcl8.4.so /root/XCrySDen-1.4.1s-all/external/l=
ib/libGLU.so /root/XCrySDen-1.4.1s-all/external/lib/libGL.so -L/usr/X11R6/l=
ib -lXmu -lX11 -lXext -lm
> /root/XCrySDen-1.4.1s-all/external/lib/libtk8.4.so: could not read symbol=
s: Invalid operation
> collect2: ld returned 1 exit status

You have almost done it!

The error is due to linking the Tcl/Tk libraries. If you have the Tcl/Tk
libraries installed on your server (libtcl8.4.so, libtk8.4.so; they are
usually in /usr/lib at least in Debian) then use these libs instead.=20

Edit your Make.sys and specify this system libraries. For example:=20

TK_LIB      =3D -L/path/to/you/system/tcl-library -ltk8.4
TCL_LIB     =3D -ltcl8.4

Regards, Tone



From xcrysden@democritos.it  Sun Aug 27 17:17:40 2006
From: xcrysden@democritos.it (hiromasa)
Date: Mon, 28 Aug 2006 01:17:40 +0900
Subject: [xcrysden] input from keyboard is cot accepted
Message-ID: <1156695460.4553.11.camel@linux-mles.site>

Dear users

I am trying to set up a XCRYSDEN program using
XCrySDen-1.4.1bin-static.Installation by xcConfigure looks fine but
numerical input from keyboard is not acceptable, for instance input any
numbers for K-path selection. Besides it, for instance crystal display,
anything  looks work very well. The hardware build-up and OS are as
below;

Memory: PC4200 JEDEC Buffalo D2U533BK-1GB x 4 (totally 4GB)
Mother board: ASUS P5LD2-VM
            LGA775, chipset 945G, FSB1066, DDR2, VGA integrated, PCI express x 16
CPU: Pentium D
      LGA775, 820 2MB L2 cash, Intel EM64T
Hard Disk: Seagate 250Gbyte ST-3250824AS CFD (serial ATA)
Optical drive: LITEON 16x DVD writer SHM-165P6S10C
LAN: Corega PCI 100M/10M CG-LAPCITX
SUSE Linux 10.1. (EM64T)

Any comments and suggestions are very helpful.

Many thanks in advance,
Hiromasa Kaibe


From xcrysden@democritos.it  Wed Aug 30 08:32:02 2006
From: xcrysden@democritos.it (Tone Kokalj)
Date: Wed, 30 Aug 2006 09:32:02 +0200
Subject: [xcrysden] input from keyboard is cot accepted
In-Reply-To: <1156695460.4553.11.camel@linux-mles.site>
References: <1156695460.4553.11.camel@linux-mles.site>
Message-ID: <1156923122.5953.24.camel@localhost.localdomain>

On Mon, 2006-08-28 at 01:17 +0900, hiromasa wrote:
> Dear users
> 
> I am trying to set up a XCRYSDEN program using
> XCrySDen-1.4.1bin-static.Installation by xcConfigure looks fine but
> numerical input from keyboard is not acceptable, 

Do you mean that you cannot input from the numerical keyboard (i.e
numerical keys located on the right of the keybord), or that you cannot
input any number whatsoever?

Regards, Tone


From xcrysden@democritos.it  Wed Aug 30 16:49:36 2006
From: xcrysden@democritos.it (hiromasa)
Date: Thu, 31 Aug 2006 00:49:36 +0900
Subject: [xcrysden] input from keyboard is cot accepted
In-Reply-To: <1156923122.5953.24.camel@localhost.localdomain>
References: <1156695460.4553.11.camel@linux-mles.site>
 <1156923122.5953.24.camel@localhost.localdomain>
Message-ID: <1156952976.4090.9.camel@linux-mles.site>

Dear Tone

Thank you for your reply. Nothing is acceptable from numerical keyboard
nor whatsoever.

Many thanks,
hiromasa


> On Mon, 2006-08-28 at 01:17 +0900, hiromasa wrote:
> > Dear users
> > 
> > I am trying to set up a XCRYSDEN program using
> > XCrySDen-1.4.1bin-static.Installation by xcConfigure looks fine but
> > numerical input from keyboard is not acceptable, 
> 
> Do you mean that you cannot input from the numerical keyboard (i.e
> numerical keys located on the right of the keybord), or that you cannot
> input any number whatsoever?
> 
> Regards, Tone
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen@democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>