Re: [Wien] Cluster Slurm

done > > echo " " >> .machines > nhost=0 > > echo ${conv[@]}; > > IFS=',' > for node in $list > do > declare -i cpuspernode=${conv[$nhost]}; > echo -n 1: >> .machines > for ((i=0; i<${cpuspernode}; i++)) > do >

Re: [Wien] Electric field induced electronic properties

Read the lapw0 section in the user guide, which gives information on how to apply an electric field. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corro

Re: [Wien] Ambiguity in instructions for XPS/XAS/TELNES

Also...there might be a deeper problem since if one uses an "up" core hole, unless FSM is used the final state can have a spin change. On Tue, Feb 14, 2017 at 4:24 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > I think there is a slightly ambiguity for spin-polarized c

Re: [Wien] regarding patch for mixer.F

l persists. > > So, could I know if the said warnings are not from only mixer.F patch or > it is from something else or if I have made some mistake? > > > Sincerely > Bhamu > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else

Re: [Wien] wien2k parallelization error

what else should i add in the .machines file > to make it fine grain parallelization too? > > Thanks > > > Soumen Kumar Bag > Physical Science Dept. > IISC > > > On Sun, Aug 14, 2016 at 2:15 AM, Laurence Marks <l-ma...@northwestern.edu> > wrote: >> &

Re: [Wien] wien2k installation error in cray

line > "-t" is an invalid command-line option. > ftn-2105 crayftn: ERROR in command line > "-a" is an invalid command-line option. > make[1]: *** [modules.o] Error 1 > > Thanks, > > Soumen Kumar Bag > Physical Science Dept. > IISC >

Re: [Wien] choose ISPLIT in structure

I suggest that you use the options in tetra or qtl to separate your DOS, don't try and alter the isplit value. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu

Re: [Wien] choose ISPLIT in structure

pz,px+py,d,dz2,dx2y2+dxy,dxz+dyz,f (give a > comma-separated list). > > Thanks, > > Soumen Kumar Bag > Physical Science Dept. > IISC > > > On Thu, Aug 25, 2016 at 5:46 PM, Laurence Marks <laurence.ma...@gmail.com> > wrote: >> >> I

Re: [Wien] MPI execution without any SSH access?

+49 6421 2822260 > Mail : jan.oliver.oeler...@physik.uni-marburg.de > Web : > https://urldefense.proofpoint.com/v2/url?u=http-3A__academics.oelerich.org=CwIGaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=8zgpW5YDL2H7nA6zwTTcIC6Sq9GWaTOz1rLxJuhKh

Re: [Wien] MPI execution without any SSH access?

> a) I am able to correctly generate the .machines file, so at least I > know the nodes on which the calculation takes place. > > b) I will experiment with setrlimit() and see if I can patch W2kutils.c. > > Cheers > > On 30.08.2016 15:57, Laurence Marks wrote: >> This is not so ea

[Wien] Fwd: Likely source/s of stupid kgen error

urce/s of stupid kgen error To: Laurence Marks <l-ma...@northwestern.edu> Hello Laurie, I think I may have found the source/s of the kgen error I described. I searched for the exact error message in $WIENROOT/SRC_kgen and found something helpful in basdiv.f . From what I can tell this file t

Re: [Wien] Fwd: Likely source/s of stupid kgen error

t is like: bcc Fe and Fe in a simple cubic cell with 2 atoms/cube. > > For a comparison of fine details one has either to converge both > k-meshes, or double the cell (making the B cell --> P), then > constraining symmetry by labelling some atoms). Then the k-meshes can be > made identi

Re: [Wien] potential

o 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 -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody el

Re: [Wien] SRC_mixer files

.in> wrote: > It works without MPI . But with MPI the problem still there. > > On Sat, Sep 24, 2016 at 9:14 PM, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> Do you mean that with a fresh directory it works fine without mpi, fails >> with mpi or w

Re: [Wien] error in SCF calculation

A__www.imc.tuwien.ac.at_TC-5FBlaha=CwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk=m3OSV5kmIkEc9rFkkC0Ip0vB-EesXVktYOykJvv8bh0=> >>> ---- >>>

Re: [Wien] error in SCF calculation

That will work. Afterwards change the compile options back but don't Recompile. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion

Re: [Wien] error in SCF calculation

problem ? The error > occurs only in wien2k which has installed in the HPC . But, when I tried > the same system on single workstation, it works fine without any problem. > > On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks <laurence.ma...@gmail.com> > wrote: > >> That wi

Re: [Wien] error in SCF calculation

her information . The > problem still persist but it gave me case.scfm file now. > > > Kind Regards, > Paresh > > On Thu, Sep 22, 2016 at 7:13 PM, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> Two things: >> >> a) Attach the struct files (e

Re: [Wien] error in SCF calculation

. I have attached the files kindly find the same. > > On Fri, Sep 23, 2016 at 10:41 PM, Laurence Marks <l-ma...@northwestern.edu > > wrote: > >> Please send the case.scfm. >> >> That it did not exist does not say anything, as with buffered_io the file >> is only

Re: [Wien] SRC_mixer files

mixer.tgz files . Yes, the *seq-err.txt * > is for the HPC. Also I typed ulimit on the terminal and it showed > *unlimited.* > > > > Kind Regards, > Paresh > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think wha

Re: [Wien] error in SCF calculation

tions were successfully done before, but there > also I am facing the same error. This is very strange to me. > > Kind Regards > Paresh > > > > > On Thu, Sep 22, 2016 at 6:37 PM, Laurence Marks <laurence.ma...@gmail.com> > wrote: > >> Unfortunately it is not p

Re: [Wien] error in SCF calculation

then you struct file may be wrong. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gen

Re: [Wien] Mixer Error

ions to sort out the problem so that I can convey it to our > HPC admin. > > Kind Regards, > Paresh > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.

Re: [Wien] Parallel LAPW1 Error

d case.struct files below. Any suggestions > regarding the above mentioned error would be highly appreciated. > > > > Kind Regards, > Paresh Chandra Rout > Graduate student > Indian Institute of Science Education and Research Bhopal > -- Professor Laurence Marks "Rese

Re: [Wien] regarding hanging of job and mBJ

L6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=CDG_DYKUx13PsYrh9eJG9XMEZLoJcxFNBRdEglc4FPM=o1Tj0F8Q9rbQFXAnN9oBfdzxg6LIW5xwcznSKL2MDLw= >> SEARCH the MAILING-LIST at: >> >> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at

Re: [Wien] regarding hanging of job and mBJ

er sge.job file. > > Bhamu > > > On 25-Oct-2016 8:46 PM, "Laurence Marks" <l-ma...@northwestern.edu> wrote: >> >> Are you using mpi or not? Sometimes mpi can hang for reasons I have >> never tracked down; there is also a "bug" in some versions

Re: [Wien] regarding hanging of job and mBJ

. No. +91-9975238952 > > On Tue, Oct 25, 2016 at 8:46 PM, Laurence Marks <l-ma...@northwestern.edu> > wrote: >> >> Are you using mpi or not? Sometimes mpi can hang for reasons I have >> never tracked down; there is also a "bug" in some versions of ssh th

Re: [Wien] Poisson and clmsum

at the discontinuities. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gen

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

of C parameter equal to the unity (01). I > think that to increase of > >this value would improve the gap value to 1 ev. > > > >The question is: Which value for C parameter shall I use to get this gap > value? > > > >Best regards > > > >-- > >Mr

Re: [Wien] How to include the localized d orbitals in the atomic spheres?

Huh?! This is not right. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gen

Re: [Wien] Poisson and clmsum

N.B., there can also be a discontinuity in the charge (small) due to the tails of the core states which can be eliminated by doing "touch .lcore". On Mon, Nov 21, 2016 at 8:36 AM, Laurence Marks <l-ma...@northwestern.edu> wrote: > APW+lo methods have a step in the grad

Re: [Wien] Poisson and clmsum

APW+lo methods have a step in the gradient of the density at the RMT. To avoid this use a lapw basis set: to reduce it increase RKMAX. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-G

Re: [Wien] Fermi level

SJg3F26UrVeF14emPC0S9MJSNW97O6TDgp_4qI= > SEARCH the MAILING-LIST at: https://urldefense.proofpoint. > com/v2/url?u=http-3A__www.mail-2Darchive.com_wien- > 40zeus.theochem.tuwien.ac.at_index.html=CwICAg= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=DGjEXlXXLKryuwmf

[Wien] Inaccurate Tetra integration

don't want to go bug hunting today. -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% progr

Re: [Wien] Inaccurate Tetra integration

y and problems. > > Am 01.11.2016 um 13:50 schrieb Laurence Marks: >> I am continually running in to unacceptably large errors in the TETRA >> integration, e.g. >> >> RESULT OF INTEGRATION: 2856.04291; SHOULD BE: 2856.0 >> >> It is a large cell of 63.8 x

Re: [Wien] Intel compilers and MPI

do I > have to buy the licence for the complete "cluster edition" ( > https://software.intel.com/en-us/intel-parallel-studio-xe ) ? >All the best, > Luis > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and t

[Wien] Wien2k under bash/Ubuntu/Windows

Just for fun, has anyone tried compiling/using Wien2k in the Ubuntu distro that is part of the Windows 10 Anniversay release? -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northw

Re: [Wien] Which notation for the spin direction in hexagonal structure

A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=CwMFAw=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=i_NNbcCJ2wUSLYH05Jc-dTmpuaLndiS9Y2iIKeFsh48=Tm1xogQJ28p7SUw_xURCrt8rkqFvZC2VnzRoCvW-P-g=> > > > -- Professor Laurence Marks &q

Re: [Wien] Change of structure symmetry

I agree with you -- it would be nice if 90 was kept although formally I believe it is crystallographically wrong. I have never tried to tweak the code as it is in C which I don't like much. Maybe someone who likes C can look. --- Professor Laurence Marks "Research is to see what ever

Re: [Wien] Ghost band error

le itself. What could be the remedy? > > I am attaching the struct file here with this mail. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Associate > Electroceramics Lab > Dept. of Metallurgical & Materials Engineering > IIT Kharagpur > Kharagp

[Wien] [SPAM?] Re: [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

.indm files, cp .indm .indmc, > initso_lapw again, and run the LDA+SOC+spin-polarized+U scf calculation. I > tried to search the mailing list but not much was done on the case in which > one has U on 2 orbitals and includes SOC as well. I'm not sure this is a > bug or I am actually doing some

Re: [Wien] Change of structure symmetry

Sometimes changing the 90 to 92 before sgroup, then changing it back works. To be used with extreme care. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu

Re: [Wien] Change of structure symmetry

I meant "correct" when the cell is C11m, which is better for Wien. On Wed, Oct 12, 2016 at 10:50 AM, Laurence Marks <l-ma...@northwestern.edu> wrote: > My two cents worth. If you look at, for instance, https://en. > wikipedia.org/wiki/List_of_space_groups, Cm #8 is a

Re: [Wien] Change of structure symmetry

ps://urldefense.proofpoint.com/v2/url?u=http-3A__zeus. > theochem.tuwien.ac.at_mailman_listinfo_wien=CwICAg= > yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_ > T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=UIz_ > tYDpioGmLaxB1CnCBXVDaiikF8Qxt6cbXR08z-k=ojPWMOGoECaqOg0dia6WDukTKYKxyt > eOD0snF0XRq2c= > SEARCH the MAILING-L

Re: [Wien] WIEN2k_16

qc5PrsqIMxIM=> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=CwMFAg=yHlS04HhBraes5BQ9u

Re: [Wien] WIEN2k and gfortran II

. I doubt that gfortran is as good an optimizing compiler as ifort. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northw

Re: [Wien] Phonon Density of States

This is not the sort of question that should be posted; you are asking for free teaching. You need to do some work yourself, e.g. type "what information from phonon density of states" into Google and start reading. --- Professor Laurence Marks "Research is to see what everybod

Re: [Wien] The results of the 2Doptimize package

, https://en.m.wikipedia.org/wiki/Curve_fitting https://en.m.wikipedia.org/wiki/Overfitting --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion

Re: [Wien] Tb metal

have attached my structure file in case you want to test it youself. > > I can not figure out why wien did this all incorrect. > > Any help is greatly appreciated. > > Best regards, > > Guoping > -- Professor Laurence Marks "Research is to see what everybody else h

Re: [Wien] case.scfdmup': No such file or directory

I am pretty certain this is not a real error. For runsp_c only one spin is needed, the other does not matter as it is the same. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-G

Re: [Wien] Calculation of Ueff

ndex.html >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=O7-03TkSPbowoFoVcd14aXi40g0l5mDGsFeVmYbVYV4=VVnzkIzm0smIF0UlCuqlN5OvFXUVo_w4_

[Wien] Electric Field -- is energy right?

rged unit cell. -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, ww

Re: [Wien] Electric Field -- is energy right?

es should be correct, years ago they were checked as the energy change of a proton/ion. I don't know of a way to check for a missing constant in the energy. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought&q

Re: [Wien] nnn too small

As the code suggests, change dlimit & dstmax, e.g. enter 2 1.d-5 20 (not "2"). I am 98% certain this will remove the issue. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought",

Re: [Wien] a doubt from threads in case.InM

he structure files? I just tested it for two > different structures and I saw two different kind of case.inM. > Yes, different structures with different symmetries have different symmetry constrained sites so different case.inM. > > > Thank you in advance > > regards > Fatim

Re: [Wien] Problem with dstart in new version 17.1

gt; > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > -- Professor Laurence Marks

Re: [Wien] Charge convergence

, but in my case this is happening > for more than 10 iterations without convergence. >Could you please kindly explain what may be happening ? >Thank you ! > Luis > -- Professor Laurence Marks "Research is to see what everybody else has seen, and

Re: [Wien] Charge convergence

hing bad happens, I will "kill" the optimization. >Thank you again. > All the best, > Luis > > > 2017-07-11 13:13 GMT-03:00 Laurence Marks <l-ma...@northwestern.edu>: >> >> It is possible for :ENE (Ener

Re: [Wien] Charge convergence

REGULARIZATION: 3.72E-06 GREED: 0.022 LMStep 0.72 1.27 > Step > :ENE : *WARNING** TOTAL ENERGY IN Ry =-5118.71317174 > >Any suggestion or just wait a little ? >Thank you ! >All the best, >Luis > > 2017-07-11 16:20 GMT-03:00 Laurence Marks &l

Re: [Wien] experimental vs relaxed parameters using wien2k

_ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwMFaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d01

[Wien] Looking for volunteers to test mixer 9.3 "Mango"

it is 2-3 times faster. Some cases which did not converge except with great difficulty in previous releases now converge cleanly. If interested and willing to do some tests in short order and report back any issues, please contact me directly and I can send a tar file. -- Professor Laurence Marks

[Wien] Knight's Landing

Has anyone testing Wien2k -- clues what is best? -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of t

Re: [Wien] Fwd: Re: error in vorb

Check the format of case.inorb, it sounds like it is right for Ni but you did it wrong when you added V. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corro

Re: [Wien] symmetry broken for Cccm

resulting bands have > proper symmetry - even though the underlying unit cell is orthorhombic. > So, the problem appears if the cell is base-centered. > > Thanks! -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has

Re: [Wien] help doping while preserving symmetry

erial Science > Ecole Normale Supérieure > Mohammed V University, Rabat. > Tel : +212 6 94 59 57 60 > > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwest

Re: [Wien] running wien2k on cluster

#!/bin/bash > #SBATCH --mem=1024 > #SBATCH --ntasks=12 > #SBATCH --nodes=2 > #SBATCH --output=job.out > > # set .machines for parallel job > # lapw0 running on one node > echo -n "lapw0: " > .machines > echo -n $(hostlist -e $SLURM_JOB_NODELIST | tail -1) >>

Re: [Wien] optimization crashes

2D_V-10.0_COA__3.0 > step and start the calculation from the point where it gave sphere size > error? > > > > I will be grateful if some useful tips are given to solve the issue. > > Regards > Bhamu -- Professor Laurence Marks "Research is to see what everybod

Re: [Wien] magnetization

y > difference is due to some artifacts of some probable integrations in > calculations so that, they are fine and I still can call them identical > atoms, OR, there is a problem in my calculations and you also expect to get > identical magnetization for them? > > Thanks for you

Re: [Wien] nnn too small

phy(Physics) candidate > Department of Physics, > Faculty of Science, > Universiti Teknologi Malaysia, > 81310 UTM Johor Bahru, JOHOR, > MALAYSIA. > af...@live.utm.my afiqradzwan1...@gmail.com > +601112108576 > > On Wed, Aug 2, 2017 at 7:41 PM, Laurence Marks <l-ma...@no

Re: [Wien] How to simulate the ionic state of a compound?

moving atom that one can get from a Berry phase calculation. 1)-4) are all different, and if you use them inappropriately GIGO. For instance, there is the infamous polar catastrophy at surfaces/interfaces that arises when people nievely use 2). --- Professor Laurence Marks "Research is to se

Re: [Wien] XC fit for mBJ

Remember, in output0grr we calculate just the average of grad rho / rho > > For this average inside the sphere, only the lm=0 term is essential, > non-spherical terms of the fit of grad rho/rho do not enter. > > On 05/03/2017 03:39 PM, Laurence Marks wrote: >> I just had a lo

Re: [Wien] negative fermi energy

it. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-

Re: [Wien] overflow on array size calculation

sing 13 version there was no >> error but in wien2k 16 it gives error. >> >> >> So can you suggest me where will be a possible error. >> >> >> -- >> Thanks & Regards >> Rajneesh Chaurasiya >> Research Scholar >> IIT Jodhpur, India >> Mob. No. +9

Re: [Wien] Restarting HF with SO

7MB (less than a half of the expected size, see >>> below) I got an error. >>> >>> -rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector >>> -rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 >>> GaPwurtHSE-DielSO-1.vectorhf >>> -rw-r--r-- 1 luiso

[Wien] How to monitor a -hf calculation

I am running a -hf calculation, watching the energy change. I have a suspicion that the case.vectorhfup_old is changing (hopefully converging), but I don't see any good way to monitor this. Is there something beyond the standard terms in case.scfm, case.scf2hf$updn ? -- Professor Laurence Marks

Re: [Wien] force optimisation for a high symmetry direction

tRnV0= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=tBsoi4tePJTclg-pJDCiTYGEMCYKcC-VL378rxHTjxI

Re: [Wien] Understanding the subroutine in SRC_lapw1/RINT13.f

to a numerically more stable integral, mainly lapw[0-2]. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.e

Re: [Wien] convergence problem

.70Z: 8.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -20: X=0.90755800 Y=0.52433200 Z=0.7500 > MULT= 1 ISPLIT=15 > O

Re: [Wien] convergence problem

-249.861216.588 > 29.335 partial forces > :FOR009: 9.ATOM139.215 93.874 -101.544 > -16.037 partial forces > :FOR010: 10.ATOM122.251 86.574 84.608 > 17.075 partial forces > :FOR011: 11.ATOM 41.272-18.360

Re: [Wien] convergence problem

tialized the structure it shows a warning and automatic > stabilize in Pnma SG. > > Is this normal? > > > > > On Fri, May 26, 2017 at 8:51 PM, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> Most structures (almost all) have higher symmetry. You probably u

Re: [Wien] Coult not reproduced results of CoSb3

ntJ9AKW-VgUuD6yW9B-pxzAOqw4sXMdE=_hoP_W4hyktT97dRpzyIhnwGaqCClOso1H_q2o7Oo_c= >>> >>> _______ >>> Wien mailing list >>> >>> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.

Re: [Wien] Terminal strange output when running at different nodes

Done ( ( $remote $machine[$p] "cd $PWD;$t >>$taskset0 $exe ${def}_${loop}.def $loop;fixerror_lapw ${def}_$loop >>"; rm -f .lock_$lockfile[$p] ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) >>bashtime2csh.pl_lapw .stdout2_$loop > .temp2_$loop; grep \% .temp >>2_$loop

Re: [Wien] Restarting HF with SO

here it crashed, does not work. > Without this, I am afraid that even your suggestion will not help. >Thank you again, >Luis > > > 2017-05-18 14:39 GMT-03:00 Laurence Marks <l-ma...@northwestern.edu>: >> >> I don't have the answer, but you

Re: [Wien] installation error in lapwso and lapw1

xAJC1g6ur0EbwBkhQ= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=qjRB4ChXq2yfNKYuN-esozdZvv2oMHXQUO5RZ

Re: [Wien] optimisation of a alloyed structure

Do the lattice changes by hand -- after all you are a scientist and can work out simple problems like this. On Jun 2, 2017 9:33 PM, "fatima DFT" wrote: Dear Sir, Please suggest me any possible solution. The alloyed structure is showing 44 space group with a, b=c and

Re: [Wien] Convergence problem in mbj potential calculation

It is impossible to help without more information: a) What is the output of the Check command? b) What are the RMTs etc, struct --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-G

Re: [Wien] Convergence problem in mbj potential calculation

To add one small thing; you can remove all the Li and it will still "match" the XRD. If it is powder data, you can probably remove all the O and it will still "match". --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody

Re: [Wien] Convergence problem in mbj potential calculation

mail for your consideration. > > with regards, > > > On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks <l-ma...@northwestern.edu> > wrote: >> >> It is impossible to help without more information: >> a) What is the output of the Check command? >> b) What ar

Re: [Wien] Convergence problem in mbj potential calculation

e R-factor? Are the temperature factors sane? Is there an independent​ measurement of the composition, e.g. ICP? Have you measured that it is FM? --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.nu

Re: [Wien] DOS of slab

010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwIGaQ=yHl

Re: [Wien] Optimization of fraction of exact exchange

thod since it is defined via change in occupancy. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CF

Re: [Wien] forces warning

t; Should I care for this warning? > > next is I have to apply mBJ on this -SO calculations. > > > > Kind regards > Bhamu > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szen

Re: [Wien] mixer error with gfortran

Normally this means that one of the other programs (lapwso, lapw2 etc) crashed. Please check the *.error files & *.dayfile --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Sze

Re: [Wien] convergence problem

RMS 2.469E+00 , 2.717E-01 % > :RANK : ACTIVE 8.62/10 = 86.20 % > :DIRM : MEMORY 10/8 RESCALE 205.64 RED 1.43 PRED 0.44 NEXT 0.32 > :DIRP : |MSR1|= 1.965E-01 |PRATT|= 1.274E+00 ANGLE= 82.3 DEGREES > :DIRQ : |MSR1|= 4.560E-01 |PRATT|= 1.943E+00 ANGLE= 79.2 DEGREES > :

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

I would say that -cc 0.001 -ec 0.001 are certainly too large. Also, a more subtle point. When you say you use "-eece" what hybrid fraction? Is that the right fraction? How do you know if it is the right value to use? On Sep 8, 2017 9:13 AM, "Fecher, Gerhard" wrote: > Now I

[Wien] 1-D potential plots.

A useful diagram with pseudopotential codes is the plane average (e.g. x,y) of the potential. Any suggestions about how to do the equivalent in Wien2k, e.g. plot/calculate V_tot-V_core (without writing code, which is not hard, but...)? ___ Wien mailing

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

Why are you using 0.05 for the amount of exact exchange? You must justify that this is valid (you, not me). On Sep 11, 2017 2:24 PM, "Abderrahmane Reggad" wrote: > Hi all > > I have repeated the calculation using ec and cc criterion equal to 0.1 > and 0.0001 respectively

Re: [Wien] _home_gentai_WIEN2k_YIG_YIG-2

Which version of Wien2k? On Sep 11, 2017 3:13 PM, "xukuncug" wrote: > Dear professors: > We are the users of Wien2k soft in the Tsinghua University > .China, There are some unsolved problem we have encountered，the problem is > listed as following: > we conducted

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

The only point I was making was that you have to be able to justify whatever fraction is used. On Sep 11, 2017 2:55 PM, "Abderrahmane Reggad" wrote: > Hi Laurence > > The amount of 0.05 of exact exchange is the value that gives a gap value > equal to the experimental one for

Re: [Wien] Installation problem

You have a typo in the configuration; it should be -llapack (missing "-"). --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu

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