[Wien] Hybrid Test on MgO

of the file was 117,020 bytes. Best wishes, Paul Fons On Mar 13, 2015, at 11:37 PM, t...@theochem.tuwien.ac.at wrote: What is the size of aCGT.weighhf? Is it empty? Also, before continuing further with your big system, it would be interesting to know if the same

[Wien] Update on hybrid troubles

I attempted to run a SCF loop using a hybrid functional and have run into some problems. In my earlier try I had a incorrectly specified .machines file now I have addressed this problem. I also changed the SCRATCH environment variable to “./“ so that it points to the main directory for the

[Wien] Update on hybrid troubles

I attempted to run a SCF loop using a hybrid functional and have run into some problems. In my earlier try I had a incorrectly specified .machines file now I have addressed this problem. I also changed the SCRATCH environment variable to “./“ so that it points to the main directory for the

[Wien] Problems with hybrid calculations: case.vectorhf_old file missing

I have an update and some questions on hybrid calculations on a 96 atom cluster. I am running my initial tests with two 24 core machines connected by Infiniband. I have included 4 k-points using a 2x2x2 MP grid. My .machines file is as below. lapw0:localhost:12 1:localhost:12 1:localhost:12

[Wien] Problems with hybrid calculations: case.vectorhf_old file missing

I have an update and some questions on hybrid calculations on a 96 atom cluster. I am running my initial tests with two 24 core machines connected by Infiniband. I have included 4 k-points using a 2x2x2 MP grid. My .machines file is as below. lapw0:localhost:12 1:localhost:12 1:localhost:12

Re: [Wien] Problems with hybrid calculation

processors available with infiniband interconnects. Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take? Paul Fons On Mar 3, 2015, at 4:56 PM, t...@theochem.tuwien.ac.at wrote: Hi, init_hf_lapw executes

[Wien] Problems with parallel hybrid functional calculation

and 770 bands as I have 1536 electrons. Thanks, Paul Fons (.machines file) lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 #1:draco-ib:12

[Wien] Problems with hybrid calculation

aware of the cost of the PBE0 calculations. Any advice? Best wishes, Paul Fons .machines lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1

Re: [Wien] QTL-B error for Zn K-edge ELNES

this clarifies the unclear discussion on the mailing list. Peter Blaha --- Subject: Re: [Wien] QTL-B error for Zn K-edge ELNES From: Paul Fons paul-f...@aist.go.jp Date: 08/27/2014 06:37 AM To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Hi

Re: [Wien] Parity determination by group theory analysis question

BILBAO, Spain tel. +34 946012473 fax. +34 946013500 *** El 04/06/2014, a las 09:29, Paul Fons escribió: Hi, I have been using the irreducible representations calculated by irrep to determine the parity of the wavefunction

[Wien] Parity determination by group theory analysis question

Hi, I have been using the irreducible representations calculated by irrep to determine the parity of the wavefunction for particular k-points for each band. A typical case is shown below for the gamma point.As I am solving the system without spin, each band is at least two-fold

[Wien] Problems with mpi for Wien12.1

assume from your email that it was, just checking. N.B., there is a small chance that this will hang your computer. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Dr. Paul Fons

[Wien] Problems with mpi for Wien12.1

is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Aug 24, 2012 8:22 AM, Paul Fons paul-fons at aist.go.jp mailto:paul-fons at aist.go.jp wrote: Dear Prof. Blaha, Thank you for your earlier email. Running the command manually

[Wien] Problems with mpi for Wien12.1

Greetings all, I have compiled Wien2K 12.1 under OpenSuse 11.4 (and OpenSuse 12.1) and the latest Intel compilers with identical mpi launch problems and I am hoping for some suggestions as to where to look to fix things. Note that the serial and k-point parallel versions of the code

[Wien] Problems with mpi for Wien12.1

is in $WIENROOT/parallel_options ? MPI_REMOTE should be 0 ! Otherwise run lapw0_mpi by hand: mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def (or including .machinefile .machine0) Am 24.08.2012 02:24, schrieb Paul Fons: Greetings all, I have compiled Wien2K 12.1 under OpenSuse 11.4

[Wien] Electric Field Effects

for the latest revision of the Wien code (Wien12)? Let me close, by thanking you again for your time. I hope my questions are not too naive and can help others as well. I hope to see you in Tokyo next month. Best Wishes, Paul Fons On Aug 6, 2012, at 11:59 PM, Peter

[Wien] Spin Texture

in reciprocal space of the above topologically insulating structure) would be greatly appreciated. I have surveyed the literature, but there are no details of how the spin texture maps were calculated in any of the papers I have read. Thanks for any help in advance. Paul Fons -- next part

[Wien] Electric Field Effects

cell sizes would be appropriate would be gratefully received. Paul Fons

[Wien] Spin texture in reciprocal space

Dear All, I am trying to reproduce the results of some spin texture calculations on topological insulators in the literature, specifically the work of Basak et al in PRB84, 121401 (2011) on Bi2T3. They calculated the spin texture (the helical nature) of the in-plane spin components in

[Wien] Spin texture in reciprocal space

Dear All, I am trying to reproduce the results of some spin texture calculations on topological insulators in the literature, specifically the work of Basak et al in PRB84, 121401 (2011). They calculated the spin texture (the helical nature) of the in-plane spin components in

[Wien] Spin texture in reciprocal space

in reciprocal space of the above topologically insulating structure) would be greatly appreciated. I have surveyed the literature, but there are no details of how the spin texture maps were calculated in any of the papers I have read. Thanks for any help in advance. Paul Fons -- next part

[Wien] Spin texture in reciprocal space

Dear All, I am trying to reproduce the results of some spin texture calculations on topological insulators in the literature, specifically the work of Basak et al in PRB84, 121401 (2011). They calculated the spin texture (the helical nature) of the in-plane spin components in

[Wien] Run Wien2k on Mac OS X Lion

Mac software in that some developers may assume that case differences are indistinguishable, however, they will be distinguishable for the case sensitive system. Best Wishes, Paul Fons On Jun 2, 2012, at 11:28 PM, Marcelo Barbosa wrote: Hi Gilles Sorry for such a late late

[Wien] MPI Problem

what is wrong. Thanks. Dr. Paul Fons Functional Nano-phase-change Research Team Team Leader Nanodevice Innovation Research Center (NIRC) National Institute for Advanced Industrial Science Technology METI AIST Central 4, Higashi 1-1-1 Tsukuba, Ibaraki JAPAN 305-8568 tel. +81-298

[Wien] MPI Problem

-line-advisor/ For reference, with openmpi it is _openmpi_ instead of _intelmpi_, and similarly for sgi. 2012/1/22 Paul Fons paul-fons at aist.go.jp: Hi, I have Wien2K running on a cluster of linux boxes each with 32 cores and connected by 10Gb ethernet. I have compiled Wien2K

[Wien] WIEN2k on Xeon 5500 Series

I am trying to compile Wien2K as well with the latest intel compilers. At first I thought it might be a stack overflow problem (of course limit stacksize was set to unlimited) and I tried the suggestion -heap-arrays from intel