[Wien] phonon calculation

2011-09-01 Thread Yundi Quan
important. 2011/8/31 Yundi Quan quanyundi at gmail.com By relaxing structure, do you mean internal structure or the crystal structure or both? Yundi 2011/8/31 ??? evgeniya at theochem.tuwien.ac.at Fisrt you have to relax your structure until you have no forces on all

[Wien] phonon calculation

2011-09-01 Thread Yundi Quan
at northwestern.eduwrote: Yes, much to large. Read the FAQ on minimization, you are doing something wrong. 2011/9/1 Yundi Quan quanyundi at gmail.com: Thanks for you reply. My minimization stops with a message saying that the force is minimized and the force and energy are inconsistent. So

[Wien] indmc

2011-09-07 Thread Yundi Quan
Hi, All, How to generate case.indmc? Is it the the same as case.indm? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110907/b025d354/attachment.htm

[Wien] Input of structure of random alloy in Wien2k

2011-09-08 Thread Yundi Quan
If I were you, I would do the following. First, find out alpha, beta, gamma according to your lattice vectors by using cos(alpha)=(b vector dot product c vector) divided by {( modulus of b vector) times (modulus of c vector)}. In wien2k, choose P1 symmetry. Input a,b,c and alpha,beta, gamma and

[Wien] charge disproportionation

2011-09-08 Thread Yundi Quan
Hi, All, How can I prove or disprove charge disproportionation by using WIEN2k? Is it enough to compare the radial charge density plot? Yundi -- next part -- An HTML attachment was scrubbed... URL:

[Wien] partial DOS

2011-09-09 Thread Yundi Quan
Hi, All, When calculating partial DOS, usually px,py,pz, are used. Is it possible to use a new basis set like px+py, px-py and pz. -- next part -- An HTML attachment was scrubbed... URL:

[Wien] structure minimization

2011-09-11 Thread Yundi Quan
Hi, All, When I was doing structure minimization (a,b,c optimization), WIEN2k generated 10 structure files. At the same time, I also turned on internal structure minimization. Is this a good way of finding the structure with minimal force? Or should I only turn on structure minization without

[Wien] aim input

2011-09-14 Thread Yundi Quan
Hi, what does the line nxsh,nysh,nzsh mean? In userguide, it says that nxsh, nysh,nzsh specifies the number of nearest neighbor cells. What does this mean? Does it mean the number of near neighbor unit cells in x, y, and z direction? SURF 1 100 0.0 3.1415926536 100 0.0 6.2831853072 0.07 0.8 2 1.65

[Wien] FGL total force

2011-09-16 Thread Yundi Quan
Thanks for your help. Now I know how to calculate the total force. Yundi On Fri, Sep 16, 2011 at 6:20 AM, Laurence Marks L-marks at northwestern.eduwrote: As a little more information/explanation, calculating the forces is slightly slower than not calculating them so by default they are not

[Wien] change convergence criteria

2011-09-19 Thread Yundi Quan
First, I did a scf calculation with -fc 1.0 and I got a converged result. Now, I want to set -fc to 0.1. Should I restart my calculation without the -NI (i.e. start from scratch) or should I turn on -NI (i.e. use the existing result as the starting point)? Yundi -- next part

[Wien] non-shared memory

2011-09-20 Thread Yundi Quan
nodes of your cluster, it is of course non-shared. Am 20.09.2011 06:58, schrieb Yundi Quan: Hi, what does non-shared memory mean? The cluster I am working on has 8 cores per node and they share 8 Gb of memory. However, different nodes do not share memory. Is this shared or non-shared memory

[Wien] parallel computation

2011-09-22 Thread Yundi Quan
Does wien2k scale well with Gigabit Ethernet? I tried to run a job on 80 cores. They all have the same speed. However, it seems that one or two cores are lagging behind significantly. Is there anything I can do to make it scale well? Yundi

[Wien] radial mesh for total energy

2011-09-25 Thread Yundi Quan
How many radial mesh points (i.e. npt) should be calculated so as to get a very accurate total energy. The compound I'm calculating has oxygen atoms, lanthanide and nickel and iron. Yundi -- next part -- An HTML attachment was scrubbed... URL:

[Wien] phonon calculation

2011-09-26 Thread Yundi Quan
it to phonon 7. get the phonon dispersion you can use -fc 1.0 in min_lapw as well as in phonon. you can then try -fc 0.50 and then so on SG From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Yundi

[Wien] difficult to converge

2011-09-26 Thread Yundi Quan
Hi, What should I do when the calculation is difficult to converge. My system is non-collinear magnetic and has 80 atoms per unit cell. To calculate such a big system takes lifelong. Instead of a non-collinear calculation,I carried out a ferrogmagnetic calculation. Such a simplification may be one

[Wien] phonon calculation

2011-09-26 Thread Yundi Quan
at zeus.theochem.tuwien.ac.at] On Behalf Of Yundi Quan Sent: Monday, September 26, 2011 9:25 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] phonon calculation In the second step, what if the total energy changes with the internal structure so that the so-called energy minimum found

[Wien] phonon calculation

2011-09-27 Thread Yundi Quan
Hi, Thanks for your suggestion. However, it turns out that I did use -fc 0.1. But still the force is very large. I paste the end of scf file below. FGL001: 1.ATOM-5.62300 0.0-0.01050 total forces :FGL002: 2.ATOM 0.0

[Wien] spin texture?

2011-09-30 Thread Yundi Quan
Since the spin of the system changes like a spiral. The magnetic moment is non-collinear. The quantization axis changes. So it is necessary to do a non-collinear calculation. Yundi On Fri, Sep 30, 2011 at 1:24 PM, Ruben Weht ruweht at cnea.gov.ar wrote: Dear Wien users, I am trying to

[Wien] spin texture?

2011-10-01 Thread Yundi Quan
I do not know much about topological insulator. Maybe I'm wrong. Yundi On Sat, Oct 1, 2011 at 1:27 AM, Gerhard Fecher fecher at uni-mainz.de wrote: I guess you have some misconcept about spin, spin magnetic moments, magnetic moments, spin polarisation etc.. There is no non-colinear

[Wien] initial spin split

2011-10-11 Thread Yundi Quan
In WIEN2k, to do ferromagnetic calculation, I need to specify the spin configuration. However, there are only three options for each atom (-up, -dn, -nm). In cases such as Iron whose spin configuration can be either high-spin or low spin, how can I know the initial spin is configured properly? I

[Wien] k mesh

2011-10-15 Thread Yundi Quan
I have a question about k-mesh. I specified 1000 kpoints and found 225 k points in the k list. I assume that the reason why I only have 225 kpoints is because of symmetry considerations. Is it correct? Does anyone whether there will be a workshop in 2012? Yundi -- next part

[Wien] space group

2011-10-16 Thread Yundi Quan
Hi, there are 3 P21/n space group. What are their differences? No matter which one of them I choose, it always becomes the third one. Why is this? Yundi -- next part -- An HTML attachment was scrubbed... URL:

[Wien] DMFT

2011-10-16 Thread Yundi Quan
Will DMFT be included in WIEN2k any time soon? Yundi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111016/3b654b55/attachment.htm

[Wien] LSDA+U

2011-10-16 Thread Yundi Quan
Hi, in the userguide, it says that if LDA+U is used in an unrestricted, general way, it introduces an orbital field in the calculation. And it also recommends turning on spin-orbital interaction first and then slowly turn on LDA+U. What does an unrestricted, general way mean? What is the general

[Wien] LDA+U

2011-10-17 Thread Yundi Quan
Hi, in the userguide, it says that if LDA+U is used in an unrestricted, general way, it introduces an orbital field in the calculation. And it also recommends turning on spin-orbital interaction first and then slowly turn on LDA+U. What does an unrestricted, general way mean? What is the general

[Wien] LDA+U

2011-10-19 Thread Yundi Quan
Hi, in the userguide, it says that if LDA+U is used in an unrestricted, general way, it introduces an orbital field in the calculation. And it also recommends turning on spin-orbital interaction first and then slowly turn on LDA+U. Do I have to include spin-orbit coupling and then turn on LDA+U

[Wien] orbital-projected charge

2011-10-19 Thread Yundi Quan
Hi, Is it possible to plot orbital-projected charge? For example, the 3s, 3p and 3d of atom 1 form valence bands. I want to know the total charge inside the muffin-tin sphere which corresponds to the contribution from 3s, 3p and 3d, i.e. decompose the valence charge into 3s, 3p and 3d charges.

[Wien] mBJ

2011-10-21 Thread Yundi Quan
Hi, mBJ is good for calculating the bandgaps of metals, semiconductors and insulators. It is said in the userguide that the last step of mBJ is to run a scf-cycle. Does it mean just one iteration (i.e. non-self consistent calculation? The screened hybrid functional is reported in the PRB paper

[Wien] orbital-projected charge

2011-10-21 Thread Yundi Quan
for hybrid-DFT for localized electrons (-eece). In this procedure a case.clmval file is created, whose density INSIDE the spheres consists ONLY of the selected s,p,or d orbitals. Am 20.10.2011 05:22, schrieb Yundi Quan: Hi, Is it possible to plot orbital-projected charge? For example

[Wien] ERROR: negative position in rstruc. Please report

2011-10-28 Thread Yundi Quan
Hi, I also got the same error message. I will follow Prof. Blaha's advice by replacing rstruct.f file. I have never encountered such an error before. Changing rstruct.f file would not change the result of my other calculations, would it? Yundi ERROR: negative position in rstruc. Please report

[Wien] ERROR: negative position in rstruc. Please report

2011-10-28 Thread Yundi Quan
Dear Dr. Blaha, I did what you told me to do. But it did not work. Thanks a lot. (I also typed make and cp symmetry. Yundi On Tue, Sep 13, 2011 at 6:42 AM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.inwrote: Dear Dr.Blaha, Thanks for the mail. Do I have to make and compile SRC_symmetry again

[Wien] integrated DOS

2011-11-01 Thread Yundi Quan
Thanks for your help. I have another question. When I changed the z and x-axis because of the tilted octahedral, I specified two axises which are not orthogonal to each other. As a result, I got a message new x and z axes are not orthogonal for atom 2 angle: 87.7509075468577 degrees small

[Wien] rotate axis in DOS calculation

2011-11-08 Thread Yundi Quan
Hi, When calculating partial DOS, I choose new z and x axis. However, my new axis are not quite perpendicular to each other. I got a warning saying that small non-orthogonality is corrected. Where can I find the corrected axis? Thanks a lot. Best Yundi -- next part -- An

[Wien] density matrix

2011-11-08 Thread Yundi Quan
How is density matrix written in case.dmatup/dn? Is it written in the form l,-l| l,-l+1| |l,-ll,-l+2|. |l,-l |l,-l+1 |l,-l+2 -- next part -- An HTML attachment was scrubbed... URL:

[Wien] symmetrize

2011-11-09 Thread Yundi Quan
Hi, In the file case.inq, there is an option symmetrize. What does it do? Yundi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2009/1e316a83/attachment.htm

[Wien] LSDA+U

2011-11-18 Thread Yundi Quan
Hi, what is the purpose of first doing a LSDA calculation before turning on U? Is it related to double counting? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2018/e7ed1aba/attachment.htm

[Wien] warning during initialization

2011-11-19 Thread Yundi Quan
Hi, I got the following error when initializing through init_lapw command. Warning: Cannot convert string nil2 to type FontStruct But when I restart from scratch by using w2web, everything seems to be all right. Is this warning a serious problem to my calculation? Yundi -- next part

[Wien] warning during initialization

2011-11-20 Thread Yundi Quan
mention this to your sysadmin, or if you are consider installing some OS updates. 2011/11/19 Yundi Quan quanyundi at gmail.com: Hi, I got the following error when initializing through init_lapw command. Warning: Cannot convert string nil2 to type FontStruct But when I restart from scratch

[Wien] error in parallel calculation

2011-11-20 Thread Yundi Quan
Hi, I do my calculation on a cluster. And the queue system is torque. I always submit a job to the cluster and get 24 hours of computation time and 4 nodes with each node 8 cores and 8G memory. When WIEN2k is running in parallel, I found error files like dnlapw1_1.error are not empty. However,

[Wien] warning during initialization

2011-11-21 Thread Yundi Quan
. However, the calculation can run perfectly well and give reasonable result. Those error files are automatically cleaned and new error files appear. Has anyone encountered such a problem? On Sun, Nov 20, 2011 at 6:25 PM, Yundi Quan quan at ms.physics.ucdavis.eduwrote: Hi, Professor Laurence, I used

[Wien] warning during initialization

2011-11-21 Thread Yundi Quan
something into lapw1.error and only when it finishes properly, the content of this file will be removed. Otherwise I cannot find out if somebody/somthing has kill the lapw1 executable. Am 21.11.2011 09:43, schrieb Yundi Quan: Hi, Hi, I do my calculation on a cluster. And the queue system

[Wien] integrated DOS

2011-11-01 Thread Yundi Quan
Is there a tool for finding out the integrated DOS? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2001/324a52c6/attachment.htm

[Wien] how to plot continuous band structure for non-symmorphic space group

2011-12-03 Thread Yundi Quan
Hi, For non-symmorphic space group, when I tried to the band structure. I always got the following message. Does this message indicate that there is something wrong with my plot? k-point nr 23 not treated with irrep k-point nr 24 not treated with irrep k-point nr

[Wien] PBS

2012-01-04 Thread Yundi Quan
I'm working on a cluster using torque queue system. I can directly ssh to any nodes without using password. When I use qdel( or canceljob) jobid to terminate a running job, the job will be terminated in the queue system. However, when I ssh to the nodes, the job are still running. Does anyone know

[Wien] PBS

2012-01-07 Thread Yundi Quan
.RegardsFlorentLe 04/01/2012 21:57, Yundi Quan a ?crit :I'm working on a cluster using torque queue system. I can directly ssh toany nodes without using password. When I use qdel( or canceljob) j obid toterminate a running job, thejob will be terminated in the queue

[Wien] lda+u calculation

2012-02-16 Thread Yundi Quan
Dear Sir/Madam, When using LSDA+U, it is recommended to first do an LSDA caculation and then turn on U. I first did an LSDA calculation to convergence. Then, I turned on U. I also did a calculation by turning on U from the very beginning. I compared the two results, and found that the later is

[Wien] lda+u calculation

2012-02-16 Thread Yundi Quan
; if it is not you do not have real convergence (technically it is called a trap). 2012/2/16 Yundi Quan quanyundi at gmail.com: Dear Sir/Madam, When using LSDA+U, it is recommended to first do an LSDA caculation and then turn on U. I first did an LSDA calculation to convergence. Then, I turned

[Wien] lda+u calculation

2012-02-16 Thread Yundi Quan
, that means that for 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 quan at ms.physics.ucdavis.edu: You are right. The spin state is different in two cases. Applying U after a scf calculation seems to tend

[Wien] lda+u calculation

2012-02-16 Thread Yundi Quan
at zeus.theochem.tuwien.ac.at [ wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Yundi Quan [quanyundi at gmail.com] Gesendet: Freitag, 17. Februar 2012 03:34 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] lda+u calculation Both cases are very converged. One gives magnetic solution

[Wien] so calculation error

2012-02-23 Thread Yundi Quan
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

[Wien] band structure for spin orbit coupling

2012-01-31 Thread Yundi Quan
Hi, All, I heard that x irrep is incompatible with spin-orbit calculation. Thus is there a way for me to obtain a continuous band structure for spin-orbit calculations. I have tried the following but failed. 1) using irrep -so and x spaghetti -so. It always gives me error messages. 2) without

[Wien] chemical bonding

2012-03-05 Thread Yundi Quan
-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 quanyundi at gmail.com wrote: Does LAPW method always underestimate the chemical bonding? For example, Fe2+ and Fe3+ have the same charge

[Wien] chemical bonding

2012-03-05 Thread Yundi Quan
Thanks for your explanation. Now I understand that formal valence is different from real charge. However, can we say that anything about the charge based on the magnetic moment. For example, Ni3+ has d7. Now experiments give the magnetic moment of Nickel in one material to be 1.4 and another

[Wien] gmin

2012-03-08 Thread Yundi Quan
Hi, What is the meaning of gmin. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120308/69ac2cd0/attachment.htm

[Wien] external potential inside the muffin-tin sphere

2012-03-10 Thread Yundi Quan
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] external potential inside the muffin-tin sphere

2012-03-14 Thread Yundi Quan
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

2012-03-14 Thread Yundi Quan
manner. 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 electrons. Such a Coulomb potential is constructed

[Wien] scp error

2012-04-07 Thread Yundi Quan
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

[Wien] force minimization

2012-04-07 Thread Yundi Quan
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

[Wien] xcrysden to plot Fermi surface

2012-04-13 Thread Yundi Quan
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

[Wien] scp error

2012-04-20 Thread Yundi Quan
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.

[Wien] error message

2012-12-18 Thread Yundi Quan
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

[Wien] warning in the first iteration

2012-05-03 Thread Yundi Quan
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

[Wien] parallel

2013-05-24 Thread Yundi Quan
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

[Wien] maximum number of k points

2013-05-31 Thread 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 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

[Wien] Fwd: maximum number of k points

2013-05-31 Thread Yundi Quan
100format(i5,5x,3i4,i8,2f10.5) to 100format(i6,4x,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

[Wien] scp error

2013-06-04 Thread Yundi Quan
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

Re: [Wien] scp error

2013-06-04 Thread Yundi Quan
by Michael. I hope it works. Yundi On Tue, Jun 4, 2013 at 2:34 AM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: Yundi Quan quanyu...@gmail.com Date: Tue, Jun 4, 2013 at 2:19 AM Subject: [Wien] scp error To: A Mailing list for WIEN2k users wien

[Wien] scratch folder in k-point parallel calculation

2013-06-27 Thread Yundi Quan
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

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

2013-06-27 Thread Yundi Quan
at 1:37 PM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: Stefaan Cottenier stefaan.cotten...@ugent.be 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 wien

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

2013-06-27 Thread Yundi Quan
Hi, Oleg, Thanks for you advice. Yundi On Thu, Jun 27, 2013 at 8:08 PM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: Oleg Rubel oru...@lakeheadu.ca Date: Thu, Jun 27, 2013 at 7:46 PM Subject: Re: [Wien] scratch folder in k-point parallel calculation

[Wien] kinetic energy in WIEN2k

2013-07-09 Thread Yundi Quan
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:

Re: [Wien] kinetic energy in WIEN2k

2013-07-09 Thread Yundi Quan
Thanks. Yundi On Tue, Jul 9, 2013 at 11:22 AM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: t...@theochem.tuwien.ac.at Date: Tue, Jul 9, 2013 at 11:19 AM Subject: Re: [Wien] kinetic energy in WIEN2k To: A Mailing list for WIEN2k users wien

[Wien] HSE

2013-07-12 Thread Yundi Quan
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:

[Wien] init mbj lapw command not found

2013-07-23 Thread Yundi Quan
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:

[Wien] plot wavefunction

2013-07-27 Thread Yundi Quan
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] ssh with password authentication

2013-08-25 Thread Yundi Quan
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

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

2013-10-17 Thread Yundi Quan
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

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

2013-10-17 Thread Yundi Quan
(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 times it. On Thu, Oct 17, 2013 at 8:44 AM, Yundi Quan quanyu...@gmail.com wrote: Hi, I have access to two clusters as a low

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

2013-10-17 Thread Yundi Quan
is your NFS structured -- good communications or just slow ethernet? On Thu, Oct 17, 2013 at 9:33 AM, Yundi Quan q...@ms.physics.ucdavis.edu wrote: Thanks for your reply. a). both machines are set up in a way that once a node is assigned to a job, it cannot be assigned to another. b

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

2013-10-17 Thread Yundi Quan
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 order of 10 min (no mpi, maybe with OMP_NUM_THREAD=2) On 10/17/2013 04:33 PM, Yundi Quan wrote: Thanks for your reply

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

2013-10-18 Thread Yundi Quan
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). Am 17.10.2013 18:05, schrieb Yundi Quan: Thanks a lot. On cluster A, RKM was automatically

[Wien] from xsf file to spherical harmonics

2013-11-03 Thread Yundi Quan
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:

[Wien] case.almblm

2013-11-07 Thread Yundi Quan
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:

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

2014-04-25 Thread Yundi Quan
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 end

[Wien] linearization energy

2014-07-23 Thread Yundi Quan
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

[Wien] reduce memory usage

2015-02-09 Thread Yundi Quan
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

Re: [Wien] U , J and effective U

2015-04-28 Thread Yundi Quan
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

Re: [Wien] complex

2015-05-10 Thread Yundi Quan
/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 automatically detect whether to use -c or not? After scf

[Wien] complex

2015-05-10 Thread Yundi Quan
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

[Wien] k-mesh

2015-05-21 Thread Yundi Quan
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

[Wien] vector file

2015-11-17 Thread Yundi Quan
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

Re: [Wien] vector file

2015-11-17 Thread Yundi Quan
gt; Corrosion in 4D http://MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> On Nov

[Wien] selecting k-path from command line

2015-11-26 Thread Yundi Quan
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

[Wien] fatband in local coordinate axis

2016-06-09 Thread Yundi Quan
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

[Wien] plot wave function

2016-01-14 Thread Yundi Quan
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.

Re: [Wien] plot wave function

2016-01-14 Thread Yundi Quan
in case.gpl is plotted with gnuplot: > > 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 >

Re: [Wien] plot wave function

2016-01-15 Thread Yundi Quan
Thanks a lot. On Fri, Jan 15, 2016 at 3:53 PM, Elias Assmann <elias.assm...@gmail.com> 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

[Wien] mBJ tauwrong

2016-02-04 Thread Yundi Quan
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

[Wien] base centered structure

2016-02-11 Thread Yundi Quan
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

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