Re: [Wien] Constrained DFT for excited state calculations

As far as I know, it is not possible. On Wednesday, June 14, 2023, Seyed Javad Hashemifar wrote: > Dear Wien2k developers and users > > Is Wien2k able to perform constrained DFT calculations for excited states > study? > > More specifically, I want to empty the Nth state and occupy the (N+1)th

Re: [Wien] lapw1 vs lapwso speed

The matrix that lapw1 -up solves is the spin up part of the Hamiltonian and it should be much smaller than the matrix that lapwso solves. On Sunday, June 11, 2023, Peter Blaha wrote: > The speed of lapwso depends on EMAX in case.in1, which limits the number > of eigenvalues calculated in lapw1 a

Re: [Wien] how to completely erase w2web setting ?

In that case, restarting your computer would solve the problem. Or you could find the PID of the w2web process using top or "ps aux" and then kill it using "kill -9 PID" On Mon, May 29, 2023 at 8:47 PM Ilias Miroslav, doc. RNDr., PhD. < miroslav.il...@umb.sk> wrote: > Hello, > > during the instal

Re: [Wien] AMD and oneapi for wien2k

In general, modern CPUs should be more than enough to handle most WIEN2k calculations. CPU performance might depend on the compound of interest as well. There is another option, i.e. running WIEN2k on cloud platforms like AWS. The benefit of cloud computing is that users can change CPU/memory/disk

Re: [Wien] install WIEN2k_21.1 on Ubuntu 21.04

The command should be "source /opt/intel/oneapi/setvars.sh intel64" https://stackoverflow.com/questions/67553895/how-to-source-the-setvars-sh-file-of-oneapi-inside-a-sh-file On Tue, Oct 12, 2021 at 7:12 PM Victor Zenou wrote: > Dear all > > I’m trying to install WIEN2k_21.1 on Ubuntu 21.04. > >

Re: [Wien] Exit code "0" for LAPW1 with an error

The simplest way that I can think of is to check whether the lawp1.error file is empty or not after executing x lapw1. If it is empty after executing 'x lapw1', then lapw1 terminates without any errors. If it is not, then lapw1 terminates with error(s). On Tue, Sep 8, 2020 at 2:23 PM Rubel, Oleg

Re: [Wien] W2Web not starting "Environment variable WIENROOT not set!"

Did you run "source ~/.bashrc" after running userconfig? You can check WIENROOT by running "echo $WIENROOT". And also you can set it by running "export WIENROOT=/path/to/WIEN". Replace /path/to/WIEN with your WIEN2k installation location. On Thu, Jul 2, 2020 at 10:58 AM Perry, Robin wrote: > Hi,

Re: [Wien] A new question about the spin texture calculations in WIEN2k

FYI: x lapw2 -so -up expects to use kpoints in case.klist. And x lapw2 -so -up -band expects to use k points in case.klist_band. You can always find out the input klist by inspecting lapw2.def or uplapw2.def On Monday, June 15, 2020, Artem Tarasov wrote: > Dear Prof Peter Blaha, > > I’m pretty s

Re: [Wien] pdos for restricted k-range or in restricted space

I just want to add that DOS(E) = \sum \delta(E - \epsilon_{nk}). (n is band index). For regular DOS, summation is over the whole Brillouin zone. In your case, summation is restricted to k-points along a path. And weight for each k-point is either 1 (spin polarized calculation) or 2 (non polarized).

Re: [Wien] MKL error

The input parameters for DSTEIN2 can be found here http://www.netlib.org/scalapack/explore-html/dc/deb/dstein2_8f_source.html Parameter 4 and 6 are M and IBLOCK respectively. The number of MPI processes probably is too large. On Thu, Aug 30, 2018 at 12:01 PM, Luis Ogando wrote: > Dear Wien

Re: [Wien] Wien2k 18.2 installation: siteconfig

Hi, Bushra, The error message sys "No such file or directory", which could mean that tcsh is not installed. Here is my suggestion: First try, "sudo apt install tcsh" and "sudo apt install csh" and run ./siteconfig. If the same error message still shows up, then it could be because the tcsh execut

[Wien] join_vectorfiles error

Just a suggestion. Have you tried "x join_vectorfiles " with options? I think I had a similar problem a few years ago. What I did was to use an earlier version of WIEN2k instead say version 11. Yundi On Wed, Aug 1, 2018 at 10:24 PM, Gavin Abo wrote: > In WIEN2k 18.2, line 842 (seen in your er

Re: [Wien] Spin Magnetic susceptibility

Hi, As I understand it, the susceptibility you obtain by shifting DOS is the Pauli susceptibility, i.e. itinerant electrons near the Fermi level. But I might be wrong. On Sat, Sep 30, 2017 at 8:40 AM, karima Physique wrote: > Dear Prof. P. Blaha and Wien2k user; > > > Is the spin part of th

Re: [Wien] DOS

Hi, You might want to increase the emax in case.int file. Hope this helps. On Fri, Sep 29, 2017 at 10:34 PM, delamora wrote: > I calculated ZnO in the Zinc blende structure > FCC > A=B=C=4.6A > Zn: 0,0,0 > O: 1/4,1/4,1/4 > And when I am calculating DOS I get a plot that stops at 3eV which i

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

It happens sometimes. One possible workaround is to set the space group to P1 and use the same a, b, c, alpha, beta and gamma. That way you can select k-points and use the for C2/m structure. On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa < marcelo.b.barb...@gmail.com> wrote: > Dear Sirs, > > I

Re: [Wien] WIEN2k_17.1

Should there be a space between "ifort" and "--prefix"? "./configure FC=ifort --prefix=$LIBXCDIR" On Thu, Sep 21, 2017 at 2:41 AM, wrote: > Dear WIEN users, > > I successfully compiled WIEN2k_17.1 with the exception of lapw0. As > required in User's Guide (11.1.2) I downloaded libxc-3.00. Howe

Re: [Wien] Hardware (i7-7700k?) for WIEN2k

hi, 4 cores with 8 threads is probably OK for using WIEN2k to study transition metal oxides. For post-processing tools, such as wien2wannier, it requires more memory. But 64 GB is enough in most cases. I once bought a Dell XPS with 4 cores and 8 threads, 16 GB memory back in 2011. It worked well f

Re: [Wien] Orbital angular momentum band character

I think for fatband plot, the partial charges are also stored in case.qtl. So I think the following would work x lapw1 -band x qtl x spaghetti On Mon, Sep 4, 2017 at 9:16 AM, Zhu, Jianxin wrote: > Dear Gavin, > > But that qtl is for the partial DOS, not for the fat band structure > plotting.

Re: [Wien] Orbital angular momentum band character

Hi, When calculating DOS, change QSPLIT in case.inq to 1, i.e. DOS in |l, m> basis. And run "x qtl" instead of "x lapw2 -qtl" to obtain DOS in (l,m) basis. For reference, see page 157 of userguide. Hope this helps. On Mon, Sep 4, 2017 at 7:32 AM, wrote: > Dear WIEN2k experts, > > Is there an

[Wien] lapw7

Hi, Sorry for a long question. What I want to do is find out parity eigenvalues of wave functions (with SOC turned on) at 8 time reversal invariant points for space groups with non-symmporphic group operations. I've tried a few workaround without luck. x irrep does not work for k-points on the su

Re: [Wien] potential

an clmsum_old file, just a > case.clmval. x mixer will just convert the clmval file into clmsum. > > On 09/02/2016 02:58 PM, Yundi Quan wrote: > >> Is there a way to automatically convert case.clmval into case.clmsum >> format? case.clmsum has slightly different Y00 ter

Re: [Wien] potential

Is there a way to automatically convert case.clmval into case.clmsum format? case.clmsum has slightly different Y00 term from case.clmval. On Fri, Sep 2, 2016 at 1:26 AM, Víctor Luaña Cabal < vic...@fluor.quimica.uniovi.es> wrote: > On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Q

Re: [Wien] potential

from Y00 term in case.clmsum. Could this be the problem? On Fri, Sep 2, 2016 at 12:21 AM, Yundi Quan wrote: > The lowest value is -0.35234088194673E-02. I'm using modified Beck-John. > > > Yundi > > On Thu, Sep 1, 2016 at 11:30 PM, Víctor Luaña Cabal < > v

Re: [Wien] potential

The lowest value is -0.35234088194673E-02. I'm using modified Beck-John. Yundi On Thu, Sep 1, 2016 at 11:30 PM, Víctor Luaña Cabal < vic...@fluor.quimica.uniovi.es> wrote: > On Thu, Sep 01, 2016 at 11:15:32PM -0700, Yundi Quan wrote: > > What's the sign convention us

Re: [Wien] potential

is it just numerical inaccuracy? In WIEN2k the energy zero point is the average of the potential in the interstitial region. Is it already shifted in case.vcoul? On Thu, Sep 1, 2016 at 4:39 AM, wrote: > yes > > On Thursday 2016-09-01 12:56, Yundi Quan wrote: > > Date: Thu, 1 Sep 2

Re: [Wien] potential

Does the procedure stay the same if I use modified Becke-John potential? Yundi On Wed, Aug 31, 2016 at 5:12 PM, Yundi Quan wrote: > Thanks. > > Yundi > > On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha < > pbl...@theochem.tuwien.ac.at> wrote: > >> As men

Re: [Wien] potential

his format can be used in lapw5 (see UG) to create V on > a grid in a single plane. > > You can also use prepare_xsf_lapw (see UG) to create a 3D grid of the > potential (in a format suitable for viewing in xcrysden, but I'm sure it > can be converted easily to other formats)

Re: [Wien] potential

t; to generate the Fourier coefficients than do your own Fourier > transform of them. > > N.B., you will have to pay attention to norms and be careful otherwise > it will be GIGO. > > On Wed, Aug 31, 2016 at 9:25 AM, Yundi Quan wrote: > > Is there a way to convert the potentia

[Wien] potential

Is there a way to convert the potential in case.vns and case.vsp into a real space grid with Nx, Ny, Nz number of points along \vec{a}, \vec{b} and \vec{c} respectively? Thanks. Yundi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.the

[Wien] fatband in local coordinate axis

Is the following procedure correct for plotting fat band in local coordinate system? Fisrt edit case.inq Second: x lapw1 -band Third: x qtl -band finally x spaghetti ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/m

Re: [Wien] flip magnetic moment

ou can also try directly in case.inst to select a configuration and hope > it survives the scf cycle. > > In many cases, DFT+U is necessary anyway. Then flip the case.dmats; x orb, > runsp -orbc; runsp -orb > > > > On 05/17/2016 08:33 AM, Yundi Quan wrote: > >> Hi

[Wien] flip magnetic moment

Hi, I want to calculate the magnetic exchange J. Is it a reasonable approximation to first converge to the desired magnetic state self-consistently and then swap the spin up charge with the spin down charge of a particular ion (case.valclmup, case.valclmdn and case.clmup, case.clmdn) and do runsp_l

Re: [Wien] format of output2

> spin-dn charges and you have to calculate QOUT yourself from 1-(q_spin-up + > q_spin-dn). > > Why do you case so much about Qout ?? > > Am 29.04.2016 um 09:01 schrieb Yundi Quan: > >> Is it a red flag if QOUT is99.7877? I did a spin polarized soc >> c

[Wien] spin orbit coupling

Hi, Is there a way to manually increase the spin orbit coupling strength \lambda, i.e. manually change the coefficients before L\dot S? Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien S

Re: [Wien] accuracy of magnetic moment

may end up in another magnetic structure, or you > would need to run more SCF iterations to reach the AFM > structure. > > F. Tran > > On Saturday 2016-05-07 08:52, Yundi Quan wrote: > > Date: Sat, 7 May 2016 08:52:37 >> From: Yundi Quan >> Reply-To: A Mailing l

[Wien] accuracy of magnetic moment

Hi, I carried out AFM calculation a Fe compound. The resulting magnetic moments are -1.98 and 2.06. Is it reasonable to assume that they are equal and opposite? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailma

Re: [Wien] number of PW changed

umis.northwestern.edu > Partner of the CFW 100% gender equity project, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > On May 4, 2016 05:56, "Yundi Quan" wrote: > >> Hi, >> I found the following message in the scf file. I searched the mailinglist >> and f

[Wien] number of PW changed

Hi, I found the following message in the scf file. I searched the mailinglist and found a thread about it. Is there any reasonw why PWs would automatically change? I put the total energy below. Is the total energy reliable? The first time when the warning showed up, the total energy changed a lot.

[Wien] rkmax reduced

Hi, Typically, RKMAX is reduced when it exceeds the memory specification in the lapw1 parameter file. But when I specify RKMAX=7, it automatically reduces to 6.99 or even 6.95 without printing out any warning. I checked the scf file and it didn't say anything about why RKMAX is reduced. Is it somet

Re: [Wien] format of output2

gt; > > > On 04/29/2016 05:57 AM, Yundi Quan wrote: > >> Hi, >> How to understand the following lines in output2? I assume that QINSID >> is the charge inside atomic spheres for each orbital quantum number >> l=0,1,2,3. What is Q(U) and Q(UE). At the end, there

[Wien] format of output2

Hi, How to understand the following lines in output2? I assume that QINSID is the charge inside atomic spheres for each orbital quantum number l=0,1,2,3. What is Q(U) and Q(UE). At the end, there is QOUT. Does it stand for the wave function in the interstitial region? Are all these numbers supposed

[Wien] runsp_lapw in bash

Hi, I'm working on a supercomputer which doesn't have csh on their computing nodes. But they do have bash shell enabled. Is there a runsp_lapw and x script written in bash? Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoche

Re: [Wien] BSE

weeks) > it does not run without fast network > > > > > On 03/22/2016 11:11 AM, Yundi Quan wrote: >> >> I have a unit cell with 16 atoms and I ran my jobs on a cluster which >> charges around 0.02 dollar per CPU hour. I guess it would be too >> expensiv

Re: [Wien] BSE

coming from > different users / times, so not all info may be up to date. > > Regards > > On 03/18/2016 08:32 AM, Yundi Quan wrote: >> >> How to download BSE code? I can't find it on the WIEN2k download page. >> ___ &

[Wien] BSE

How to download BSE code? I can't find it on the WIEN2k download page. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theoch

[Wien] base centered structure

Hi, I want to do a spin-orbit coupling calculation for for base centered structures CXZ, is the hkl in case.inso specified in terms of conventional lattice vectors? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/m

[Wien] mBJ tauwrong

Hi, I'm using WIEN2k_14.2. I ran a mBJ calculation without any error messages. However, in the dayfile, there are a few lines (see below) that appear in every iteration. I searched the mailinglist and found a few threads discussing tauwrong. In one email, it was mentioned that so long as tauwrong o

Re: [Wien] plot wave function

Thanks a lot. On Fri, Jan 15, 2016 at 3:53 PM, Elias Assmann wrote: > On 01/15/2016 03:20 AM, Yundi Quan wrote: > > I used lapw7 to generate case.psink which contains the wave > > function on a grid. Is there a program available to plot the data? > > I know that

Re: [Wien] plot wave function

> > gnuplot case.gpl > > It looks like an example is given at: > > http://www.affinity-science.com/wien2k/faq.html#q4 > > The website is in Japanese, but Google Translate [ > https://translate.google.com/ ] can be used to get it in English or > another available lang

[Wien] plot wave function

Hi, I used lapw7 to generate case.psink which contains the wave function on a grid. Is there a program available to plot the data? I know that the wien2wannier has wplot2xsf routine which converts the case.psink and case.psiarg files into case.xsf compatible with xcrysden. _

[Wien] selecting k-path from command line

Is there an existing code for selecting k-path using command line? I have about 30 cases of scf results and selecting k-path one by one using xcrysden is not a good use of time. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.th

Re: [Wien] vector file

gt;> you want. >> >> Or buy a USB drive. >> >> --- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> http://www.numis.northwestern.edu >> Corrosion in 4D http://MURI4D.numis.nort

[Wien] vector file

Is it possible to turn off writing the vector file in the scf run? I'm trying to do a calculation with very fine k-mesh. But the disk space of my computer is limited. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuw

[Wien] fermi level for LSDA+U+SO calculation

Where to find the Fermi level for LSDA+U+SO calculation for the band structure plot? I tried to use the Fermi level in case.scf2up. But it seems to be incorrect. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailm

[Wien] k-mesh

Hi, in most cases, density of states can be generated by using Gaussian broadening as is implemented in WIEN2k. But I'm interested in the very fine details of the DOS at E_f. The parameter NWX in seems to be what limits the maximally number of k-points that can be generated. I tried to increase it

Re: [Wien] complex

em.tuwien.ac.at/msg07747.html > ]. > > On 5/10/2015 8:19 PM, Yundi Quan wrote: > >> Hi, >> For crystal structures without inversion symmetry, the complex option -c >> has to be used. Does the individual subroutines (such as lapw0, lapw1, and >> lapw2) of WIEN2k automa

[Wien] complex

Hi, For crystal structures without inversion symmetry, the complex option -c has to be used. Does the individual subroutines (such as lapw0, lapw1, and lapw2) of WIEN2k automatically detect whether to use -c or not? After scf calculation, I run x lapw1 without the -c option for a crystal with broke

Re: [Wien] U , J and effective U

I think U should stay the same because U is the interaction parameter. The correction to the total DFT energy due to the on-site repulsion is U\sum n_{m\sigma} n_{m'\sigma'}-double counting, if I remember it correctly. So even if we use the same U for both spin channels, the spin-up electron and sp

[Wien] reduce memory usage

Hi, Is there a way of reducing the memory usage? I have a case with 72 atom per unit cell. And my cluster has 8 GB member per node and each node has 8 cores. I submitted the job and got the error message saying that insufficient virtual memory. Can someone give me any suggestions? Yundi _

[Wien] linearization energy

Sir/Madam, I'm trying to studying band folding (or unfolding) using WIEN2k_13. I started with Tl in simple cubic structure (one Tl per unit). Then, I doubled the size of the unit by adopting a fcc structure with two Tls in a primitive cell labelled as Tl1 and Tl2 in Tl.struct file. Structure file i

[Wien] warning message for a few c files under SRC_aim folder

Hi, Sir/Madam, I compiled WIEN2k_13 using intel compiler 2013 (composerxe-2011.3.174) with -O3 optimization and got the following warning: d1mach.c(35): warning #1011: missing return statement at end of non-void function "i1mach" } ^ d1mach.c(54): warning #1011: missing return statement at en

[Wien] case.almblm

Hi, What is the format of case.almblm? And what is the difference between x lapw2 -alm and x lapw2 -almd ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www

[Wien] from xsf file to spherical harmonics

Hi, Is there a script available to convert the xcrysden charge density file case.xsf back to case.clm? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.m

Re: [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz

ll us which atom has RMT=1.65 > (probably O ??) > and most likely you should use mpi AND iterative diagonalization. > > As I said, a case with 72 atoms (or whatever you have) can run in minutes on > a reasonable cluster > and with a proper optimized setup (not just the defaults

Re: [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz

up the code by a > factor of almost 2. (You should see in the dayfile something close to 200 % > instead of ~100% > > > c1208-ib(1) 26558.265u 17.956s 7:34:14.39 97.5%0+0k 0+0io 0pf+0w > > In essence: A matrix size of 1 (real, with inversion) lapw1 should > take in the orde

Re: [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz

erthreading (which does not really > give you much)? How is your NFS structured -- good communications or > just slow ethernet? > > > On Thu, Oct 17, 2013 at 9:33 AM, Yundi Quan > wrote: > > Thanks for your reply. > > a). both machines are set up in a way that once a

Re: [Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz

can see enormous differences. One thing to > look at is the difference between the cpu time and wall time (both in > case.dayfile and at the bottom of case.output1_*). With a good mpi > setup the wall time should be 5-10% more than the cpu time; with a bad > setup it can be several tim

[Wien] Intel(R) Xeon(R) CPU X5550 @ 2.67GHz vs Intel(R) Xeon(R) CPU E5620 @ 2.40GHz

Hi, I have access to two clusters as a low-level user. One cluster (cluster A) consists of nodes with 8 core and 8 G mem per node. The other cluster (cluster B) has 24G mem per node and each node has 14 cores or more. The cores on cluster A are Xeon CPU E5620@2.40GHz, while the cores on cluster B a

[Wien] ssh with password authentication

Hi, Can WIEN2k use multiple nodes which do not share memory with each other and requires password to communicate? Yundi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

[Wien] plot wavefunction

Hi, 3d charge density can be plotted using Xcrysden. But I couldn't find a program to plot the modulus of the 3d wave function. Wave functions are stored in case.vector in binary format. What is the format of case.vector? Is it in the same format as case.clmval.

[Wien] init mbj lapw command not found

Hi, I use WIEN2k_11. I want to do mBJ calculations. But command init_mbj_lapw could not be found. Where is it? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

[Wien] HSE

Is it possible to use HSE functional in the latest verion? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac

Re: [Wien] kinetic energy in WIEN2k

Thanks. Yundi On Tue, Jul 9, 2013 at 11:22 AM, Yundi Quan wrote: > > > -- Forwarded message -- > From: > Date: Tue, Jul 9, 2013 at 11:19 AM > Subject: Re: [Wien] kinetic energy in WIEN2k > To: A Mailing list for WIEN2k users > > > Yes, but not

[Wien] kinetic energy in WIEN2k

Does WIEN2k_12 write kinetic energy term in case.scf file? Yundi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem

Re: [Wien] scratch folder in k-point parallel calculation

Hi, Oleg, Thanks for you advice. Yundi On Thu, Jun 27, 2013 at 8:08 PM, Yundi Quan wrote: > > > -- Forwarded message -- > From: Oleg Rubel > Date: Thu, Jun 27, 2013 at 7:46 PM > Subject: Re: [Wien] scratch folder in k-point parallel calc

Re: [Wien] scratch folder in k-point parallel calculation

13 at 1:37 PM, Yundi Quan wrote: > > > -- Forwarded message -- > From: Stefaan Cottenier > Date: Thu, Jun 27, 2013 at 1:33 PM > Subject: Re: [Wien] scratch folder in k-point parallel calculation > To: A Mailing list for WIEN2k users > > > > I&

[Wien] scratch folder in k-point parallel calculation

I'm working on a cluster with many nodes. Each node has its own /scratch folder which cannot be accessed by other nodes. My own data folder is accessible to all nodes. When the WIEN2k scratch folder is set to './', everything works fine except that all the data write/read are done in my own data fo

Re: [Wien] scp error

that directory as suggested by Michael. I hope it works. Yundi On Tue, Jun 4, 2013 at 2:34 AM, Yundi Quan wrote: > > > -- Forwarded message -- > From: Yundi Quan > Date: Tue, Jun 4, 2013 at 2:19 AM > Subject: [Wien] scp error > To: A Mailing list for WIEN2k use

[Wien] scp error

Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the beginning of my bash file, I always add a line 'cd /home/my_username/w

[Wien] Fwd: maximum number of k points

x,3i4,i8,2f10.5) Please let me know if this fixes the FS problems. I'll then update my source too. Am 31.05.2013 10:26, schrieb Yundi Quan: > Hi, > I'm carrying out a calculation with a very dense k-mesh (166000). > Though scf calculation finished without error, I could not

[Wien] maximum number of k points

Hi, I'm carrying out a calculation with a very dense k-mesh (166000). Though scf calculation finished without error, I could not plot the Fermi surface due to the format of case.outputkgen. In the case.outputkgen file, the maximum number of k points is 9. When the number of k points is larger t

[Wien] parallel

Hi, I'm using WIEN2k_11. I'm working on a cluster with 4 nodes and 8 cores per node plus a master node with 8 cores. The queue system is torque. I did a LDA+spin-orbit coupling calculation using 4 nodes with 8 cores per node. After convergence, I used the command x lapw2 -qtl -so -it -p to calcul

[Wien] lapw7

Hi, Gavin, Thanks for you reply. It helps a lot. Yundi On Mon, Jan 14, 2013 at 5:55 PM, Yundi Quan wrote: > Hi, > I used the following input file for lapw7. But I got an error message > saying 'ERROR: UNKNOWN UNITS OPTION'. In the userguide, units can be ANG, > AU or AT

[Wien] lapw7

Hi, I used the following input file for lapw7. But I got an error message saying 'ERROR: UNKNOWN UNITS OPTION'. In the userguide, units can be ANG, AU or ATU. I tried all of them. But none of them worked. Can anyone offer me any suggestions? 3D RTHO 0 0 0 2 3 0 0 3 0 3 0 3 0 0 3 3 141 141 141 25 2

[Wien] error message

Hi, I'm running wien2k on a cluster. I set the lattice constants to be 10 Angstrom. And there are two atoms per unit cell. (Lattice constants are set to be 10 Angstrom on purpose.) After many iterations, I got following error message. Has anyone ever dealt with it? Thanks. Error in LAPW1 Cholesky

[Wien] warning in the first iteration

Dear Sir/Madam, I'm using WIEN2k_11. My material has 3d electrons. So I used APW+lo for valence electrons. I got a warning message at the first iteration. As I understand it, I need to change energy parameters in the case.in1 so as to avoid ghost band. However, the error message only appears in the

[Wien] scp error

Dear Sir/Madam, I am running WIEN2k on a cluster. I usually use 4 nodes with each node having 8 cores and 8G memory. The queue system is torque. I first did the scf calculation to convergence. Then, I tried to calculate the density of states. I used the following command: x lapw2 -qtl -p -it. Th

[Wien] xcrysden to plot Fermi surface

Dear Sir/Madam, My question may not be directly related to WIEN2k. When plotting Fermi surface using XCrysden, it says that case.in1 should be changed into unit 5. But if I change case.in1 to unit 5, I would always get an error message saying that kpoints in case.in1 is inconsistent with the kpoint

[Wien] force minimization

I am running WIEN2k on a cluster. I requested 32 cores and 32 G memory. I tried to do structure minimization by changing the case.inm into MSR1a (updating both structure and electron density at the same time). The program can run without any error message. However, in the output files, it says that

[Wien] scp error

Dear Sir/Madam, I am running WIEN2k on a cluster. I usually use 4 nodes with each node having 8 cores and 8G memory. I first did the scf calculation to convergence. Then, I tried to calculate the density of states. I used the following command: x lapw2 -qtl -p -it. Though I did not get any error m

[Wien] external potential inside the muffin-tin sphere

gt; "Planewaves, Pseudopotentials, and the LAPW Method" > > Best Regards > > Xavier > > > > On 03/14/2012 07:33 PM, Yundi Quan wrote: > > Hi, Thanks for you reply. > By external potential, I mean the sum of the Coulomb potential of both > nucleus and the el

[Wien] external potential inside the muffin-tin sphere

Hi, Thanks for you reply. By external potential, I mean the sum of the Coulomb potential of both nucleus and the electrons. Such a Coulomb potential is constructed by solving Poisson equation. Is there any technique reports explaining how this is done? (How the potential is constructed and how the

[Wien] external potential inside the muffin-tin sphere

Dear Sir/Madam, How is the external potential chosen inside the Muffin-Tin sphere. Is it just the Coulomb potential due to the ion? -- next part -- An HTML attachment was scrubbed... URL:

[Wien] gmin

Hi, What is the meaning of gmin. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] chemical bonding

; However, in general they are not and a source of endless confusion. >> Depending upon exactly what functional you use the charges change, for >> instance PBE tends to be too covalent and hybrids and/or LDA+U >> improves on this (for d-electrons in Wien2k) making oxides more ioni

[Wien] chemical bonding

.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > On Mar 5, 2012 7:11 PM, "Yundi Quan" wrote: > >> Does LAPW method always underestimate the c

[Wien] chemical bonding

Does LAPW method always underestimate the chemical bonding? For example, Fe2+ and Fe3+ have the same charge around them. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] so calculation error

Dear Sir/Madam, I am using Wien2k package to do SpinOrbit calculation of a perovskite compound . I have spin polarised calculation.I have done exactly same steps to do SO calculation as given in userguide. But at the end LAPW2 is crashed. In error file it is showing the error cp: cannot stat `.in

[Wien] lda+u calculation

> Von: wien-bounces at zeus.theochem.tuwien.ac.at [ > wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Yundi > Quan [quanyundi at gmail.com] > Gesendet: Freitag, 17. Februar 2012 03:34 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] l

[Wien] lda+u calculation

r your approximations there are two locally stable spin states. > Maybe this is real, maybe not, that is hard to say. > > 2012/2/16 Yundi Quan : > > You are right. The spin state is different in two cases. Applying U > after a > > scf calculation seems to tend

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