[Wien] "Plane average potential" for surface
Dear Wien2k User, The work function could be clearly calculated via (E(vac)-E(F)) where E(vac) is the coulomb potential either at Z=0 or Z=0.5 of a slab-vacuum unit cell, however, I was wondering if it is possible to have coulomb potential in the different Z of the unitcell aslo? Actually, I would like to plot "Plane average potential" respect to Z for a slab-vacuum model. So, any suggestions would be appreciated in advance. Cheers, Salman Zarrini E-mail: salman.zarr...@tu-darmstadt.de ___ 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.at/index.html
[Wien] Insufficient virtual memory - LAPW2
== Dear Wien2k user, Wien2k-12 is running in our machines which have enough memory as it is clear below, however, all the jobs (even a very small one)are crashed in LAPW2 either in k-point parallel or nonparallel mode thanks to insufficient virtual memory. So, any helpful comments would be appreciated in advance. Regards, Salman == forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource lapw2 0053B8FA Unknown Unknown Unknown lapw2 0053A475 Unknown Unknown Unknown lapw2 004E0646 Unknown Unknown Unknown lapw2 0049D2F6 Unknown Unknown Unknown lapw2 004C69F6 Unknown Unknown Unknown lapw2 0044A6EC fourir_ 112 fourir_tmp_.F lapw2 00475AD5 MAIN__595 lapw2_tmp_.F lapw2 00403FAC Unknown Unknown Unknown libc.so.6 2B45BB33EEAD Unknown Unknown Unknown lapw2 00403EA9 Unknown Unknown Unknown == cpuinfo: 2 cpu sockets with 8core - AMD Opteron(tm) Processor 6320 == cat /proc/meminfo MemTotal: 66094780 kB MemFree:60913536 kB Buffers: 136360 kB Cached: 3471304 kB SwapCached:0 kB Active: 3727996 kB Inactive:1212544 kB Active(anon):1332968 kB Inactive(anon): 287908 kB Active(file):2395028 kB Inactive(file): 924636 kB Unevictable: 192 kB Mlocked: 192 kB SwapTotal: 99143676 kB SwapFree: 99143676 kB Dirty: 63208 kB Writeback: 0 kB AnonPages: 1335024 kB Mapped: 302476 kB Shmem:288016 kB Slab: 64468 kB SReclaimable: 38904 kB SUnreclaim:25564 kB KernelStack:1856 kB PageTables:15696 kB NFS_Unstable: 0 kB Bounce:0 kB WritebackTmp: 0 kB CommitLimit:132191064 kB Committed_AS:8457532 kB VmallocTotal: 34359738367 kB VmallocUsed: 409296 kB VmallocChunk: 34309016104 kB HardwareCorrupted: 0 kB AnonHugePages: 0 kB HugePages_Total: 0 HugePages_Free:0 HugePages_Rsvd:0 HugePages_Surp:0 Hugepagesize: 2048 kB DirectMap4k: 84544 kB DirectMap2M: 5140480 kB DirectMap1G:61865984 kB == = ___ 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.at/index.html
Re: [Wien] Insufficient virtual memory - LAPW2
= Dear Prof. Blaha, Thank you for your answer, actually, there are no unlimited restriction on the machines. I tested a sample case on multiple (a, b and c) machines which have the same installation of WIEN2K-12 (OS and software), they just differ in CPU, RAM and Diskspeed. The SCF was converged successfully in machine "c" but it was crashed in the first and third iteration of "a" and "b" machines respectively, because of insufficient virtual memory. Convergence successfully in one machine shows the input files are all right and there is no error in the binaries/rights. So, I was wondering why it works in one machine and not in the other. Best regards, Salman = a) 2 Socket, Dual Core AMD Opteron(tm) Processor 270, 8GB RAM b) 2 Socket, (8Core) AMD Opteron(tm) Processor 6320, 64GB RAM c) 2 Socket, (8Core(*2=HT)) Intel(R) Xeon(R) CPU E5-2680 0 @ 2.70GHz, 256GB RAM $ ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 515879 max locked memory (kbytes, -l) 64 max memory size (kbytes, -m) unlimited open files (-n) 1024 pipe size(512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 515879 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited = on machines (a) and (b) failed (a) failed in the first iteration (b) failed in the third iteration the error message was: forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource lapw2 0053B8FA Unknown Unknown Unknown lapw2 0053A475 Unknown Unknown Unknown lapw2 004E0646 Unknown Unknown Unknown lapw2 0049D2F6 Unknown Unknown Unknown lapw2 004C69F6 Unknown Unknown Unknown lapw2 0044A6EC fourir_ 112 fourir_tmp_.F lapw2 00475AD5 MAIN__595 lapw2_tmp_.F lapw2 00403FAC Unknown Unknown Unknown libc.so.6 2AB7F8770EAD Unknown Unknown Unknown lapw2 00403EA9 Unknown Unknown Unknown stop error Message: 16 Date: Tue, 08 Oct 2013 20:12:03 +0200 From: Peter Blaha To: A Mailing list for WIEN2k users Subject: Re: [Wien] Insufficient virtual memory - LAPW2 Message-ID: <52544af3.6020...@theochem.tuwien.ac.at> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Eventually your sysadmin (or a special Linux version) has restricted some resources for the users. Use limit or ulimit commands to find out/set these values or ask your sys-admin. Am 08.10.2013 18:54, schrieb Salman Zarrini: == Dear Wien2k user, Wien2k-12 is running in our machines which have enough memory as it is clear below, however, all the jobs (even a very small one)are crashed in LAPW2 either in k-point parallel or nonparallel mode thanks to insufficient virtual memory. So, any helpful comments would be appreciated in advance. Regards, Salman == forrtl: severe (41): insufficient virtual memory Image PCRoutineLineSource lapw2 0053B8FA Unknown Unknown Unknown lapw2 0053A475 Unknown Unknown Unknown lapw2 004E0646 Unknown Unknown Unknown lapw2 0049D2F6 Unknown Unknown Unknown lapw2 004C69F6 Unknown ___ 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.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 -- Message: 17 Date: Tue, 08 Oct 2013 20:12:42 +0200 From: Peter Blaha To: A Mailing list for WIEN2k users Subject: Re: [Wien] Insufficient virtual memor
[Wien] RMT
Dear Wien2k user, I would be appreciated if anybody could answer two below questions concerning to the muffin-tin radius(RMT): 1. The RMT should be usually reduced for some percent in surface relaxation(MSR1a) as we know, however, for a correct comparison of some physical properties(surface energy, work function...) between a relaxed and unrelaxed surface(to see the relaxation effects), if a new scf should be again done for the relaxed one with original RMT? 2. I was wonering if the physical properties (surface energy ...) of two different surfaces of a solid, let say Ni3B(110) and Ni3B(101), are comparable if different RMT have been used in their calculation? Best regards, Salman ___ 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.at/index.html
[Wien] DOS unit
Dear all, As far as I know the density of states (DOS) is generally defined as the number of electron states per unit volume per unit energy which simply means that the unit of DOS should be states/(cm^3 eV) or states/(\AA^3 eV) in agreement with unit 1/(m^3 J) given for DOS in IUPAC Green Book - Solid states section. Nevertheless, the unit assigned for DOS in most of the literatures as well as here in Wien2k is just states/eV (or state/energy) so that the 1/volume is somehow missing! So, I would be so thankful if one could elaborate where I am wrong and what the proper unit for DOS is? One more issue (at least for me) is the concepts such as `` Projected DOS'', `` Partial DOS'' and `` Local DOS'' which are heavily intermixed in literatures, so, would you please let me know what the differences among Projected, Partial and Local DOS are? And where each should be used? Best regards, Salman Zarrini Chemical Engineering Department Drexel University Philadelphia, PA, US. ___ 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.at/index.html
[Wien] WARN : bad integral in ELNES
= Dear Wien2k user, In the ELNES calculation of B-K edge for Ni3B by TELNES3, warnings followed by "bad integral" phrases like below show up in the "case.outputelnes" in radial integration, while the other edge's ELNES calculation can be smoothly calculated. I would be appreciated if anybody let me know where such warnings are usually originated from and how I can get rid of them. :WARN : bad integral E= La= l= i= 0Typ= I= 0.30E-01err = 0.30E-03 or 1% q= 0.36E+00 :WARN : bad integral E= La= l= i= 0Typ= I= 0.18E-02err = 0.35E-04 or 2% q= 0.36E+00 :WARN : bad integral E= La= l= i= 0Typ= I= -0.76E-02err = 0.14E-03 or 2% q= 0.36E+00 Sincerely yours, Salman Zarrini E-mail: salman.zarr...@tu-darmstadt.de = ___ 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.at/index.html
[Wien] "TOT" to "FOR" in case.in2 "-I"
Dear Wien2k user, I was wondering why "TOT" would switch to "FOR" in case.in2-files despite using "-I" flag? Cheers, Salman ___ 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.at/index.html
Re: [Wien] "TOT" to "FOR" in case.in2 "-I"
The change of TOT to FOR is controlled by the -fc option. The meaning of -I is that FOR is switched back to TOT at the start of a new scf cycle. If -fc is present, than it will switch to FOR again for the last iteration of that scf cycle. Stefaan Dear Stefaan, Thank you for your answer. My MSR1a minimization job was set up to "TOT" in the beginning but switched to "FOR" in the first cycle and it is still in "FOR" mood in the 12th cycle. So "A new scf cycle" does not necessarily mean the first or second cycle, but it switches back to "TOT" as soon as -fc lets and continues with "TOT" till the last iteration. Cheers, Salman ___ 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.at/index.html
[Wien] Number of surface dangling bonds
Dear Wien2k users, The rates of surface dangling bonds can be represented in the surfaces energy, however, I was wondering if there are any other ways to number the surface dangling bonds of a multi-element metallic surface? Cheers, Salman ___ 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.at/index.html
[Wien] CPU usage
+++ Dear Wien2k user, I was wondering why CPU usage in my machine oscillates around 200 in lapw1&2, although, The "OMP_NUM_THREADS" equals to 1 in my .bashrc (export OMP_NUM_THREADS=1)? P.S."setenv USE_REMOTE 0" in the parallel_options. Cheers, Salman ___ 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.at/index.html
[Wien] Restoring a MSR1a
+ Dear Wien2k user, I have a converged "MSR1a" calculation of a single water molecule on top of a partly free (partly frozen) surface while the initial distance between them is "d1", I want to recalculate exactly the same job (MSR1a), but with the new initial distance between the molecule and surface let's say "d2". I know when and how to save and restore a converged job for changing factors like "RmtKmax", "k-point", "Gmax" and so on, however, I am not sure if it is possible to do the same for changing the initial distance from "d1" to "d2" as well, or I have a completely new system which has to be started from the beginning. Any helpful command would be appreciated in advance. Sincerely yours, Salman ___ 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.at/index.html
[Wien] Force on frozen atoms in a MSR1a
Dear Wien2k user, All the convergence criteria including energy, charge and total force on all the free atoms have already met their thresholds in my MSR1a calculation, however, the total force on all the frozen atoms are far away from the force convergence threshold, and so, the job is still running. So, I was wondering if the frozen atoms are included from force convergence in a MSR1a minimization? If so, is there any way to exclude frozen atoms and if does it make sense? Cheers, Salman Zarrini ___ 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.at/index.html
[Wien] Bridging from Physics to Chemistry
+++ Dear Wien2k users, I get always confused while bridging from Physics to Chemistry in explaining "spin" and "Magnetism". So, I would be highly appreciated if anybody kindly equalized (if it is possible)in DFT the concepts like "Nonmagnetic", "Paramagnetic", "Ferromagnetic", "Anti-ferromagnetic" and "Ferrimagnetic" in one hand and "Closed shell", "Open shell", "Spin restricted" and "Spin unrestricted" configurations in the another hand, specially in the case of infinite system like an usual bulk (magnetic or nonmagnetic) which is possible to be easily treated in a plane wave code like Wien2k. To start, I can just say: doing a non-spin polarized calculation in for example Wien2k (run_lapw) equals to a "Closed shell" calculation. And also, for me a "Ferrimagnetic" looks like a "Spin unrestricted" configuration ... . Best regards, Salman Zarrini +++ ___ 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.at/index.html
Re: [Wien] Wien Digest, Vol 107, Issue 6
+ Dear Victor, Thank you for your answer, I know the concepts one by one (at least I think I know), however, my question is still about their equalization, for example, when we run an "Anti ferromagnetic" calculation in Wien2k for a bulk system, which one of the "Closed shell", "open shell", "Restricted or unrestricted configuration" would be really applied in this case? For example as I mentioned: A non-spin polarized calculation in Wien2k(run_lapw) apparently looks like a "closed shell" system which usually is used for nonmagnetic or Diamagnetic materials. So, again what is important for me is approximate equalization of these two groups of definition. And it is always easy to understand to see how the orbital are filled out for example in "O2" molecule (in the gas phase or as a impurity in large system)and predict the magnetic or spin ordering behavior of "O2" molecule, but it would be a bit challenging when we want to explain for example Anti ferromagnetic behavior of "NiO" or ferromagnetic behavior of "Gd5Ge4", but not by plotting DOS or band structure but by presenting the molecule orbitals exactly like what is doing for "O2" molecule. Cheers, Salman + Subject: [Wien] Bridging from Physics to Chemistry +++ Dear Wien2k users, I get always confused while bridging from Physics to Chemistry in explaining "spin" and "Magnetism". So, I would be highly appreciated if anybody kindly equalized (if it is possible)in DFT the concepts like "Nonmagnetic", "Paramagnetic", "Ferromagnetic", "Anti-ferromagnetic" and "Ferrimagnetic" in one hand and "Closed shell", "Open shell", "Spin restricted" and "Spin unrestricted" configurations in the another hand, specially in the case of infinite system like an usual bulk (magnetic or nonmagnetic) which is possible to be easily treated in a plane wave code like Wien2k. To start, I can just say: doing a non-spin polarized calculation in for example Wien2k (run_lapw) equals to a "Closed shell" calculation. And also, for me a "Ferrimagnetic" looks like a "Spin unrestricted" configuration ... . Best regards, Salman Zarrini +++ You are asking an impressive list of things and it is not easy to answer them. You would need a complete master course for this. 1) Let me start from the electronic structure concept of closed and open shell. A closed shell corresponds to have all orbital levels empty or containing a complete collection of electrons. So a ns(2), np(6), nd(10) or nf(14) are closed shells. An open shell corresponds to have nl(N), for 0http://azufre.quimica.uniovi.es/ (being reworked) ___ 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.at/index.html
[Wien] Bridging from Physics to Chemistry
+ Dear Victor, Thank you for your answer, I know the concepts one by one (at least I think I know), however, my question is still about their equalization, for example, when we run an "Anti ferromagnetic" calculation in Wien2k for a bulk system, which one of the "Closed shell", "open shell", "Restricted or unrestricted configuration" would be really applied in this case? For example as I mentioned: A non-spin polarized calculation in Wien2k(run_lapw) apparently looks like a "closed shell" system which usually is used for nonmagnetic or Diamagnetic materials. So, again what is important for me is approximate equalization of these two groups of definition. And it is always easy to understand to see how the orbital are filled out for example in "O2" molecule (in the gas phase or as a impurity in large system)and predict the magnetic or spin ordering behavior of "O2" molecule, but it would be a bit challenging when we want to explain for example Anti ferromagnetic behavior of "NiO" or ferromagnetic behavior of "Gd5Ge4", but not by plotting DOS or band structure but by presenting the molecule orbitals exactly like what is doing for "O2" molecule. Cheers, Salman Zarrini + [Hide Quoted Text] Subject: [Wien] Bridging from Physics to Chemistry +++ Dear Wien2k users, I get always confused while bridging from Physics to Chemistry in explaining "spin" and "Magnetism". So, I would be highly appreciated if anybody kindly equalized (if it is possible)in DFT the concepts like "Nonmagnetic", "Paramagnetic", "Ferromagnetic", "Anti-ferromagnetic" and "Ferrimagnetic" in one hand and "Closed shell", "Open shell", "Spin restricted" and "Spin unrestricted" configurations in the another hand, specially in the case of infinite system like an usual bulk (magnetic or nonmagnetic) which is possible to be easily treated in a plane wave code like Wien2k. To start, I can just say: doing a non-spin polarized calculation in for example Wien2k (run_lapw) equals to a "Closed shell" calculation. And also, for me a "Ferrimagnetic" looks like a "Spin unrestricted" configuration ... . Best regards, Salman Zarrini +++ You are asking an impressive list of things and it is not easy to answer them. You would need a complete master course for this. 1) Let me start from the electronic structure concept of closed and open shell. A closed shell corresponds to have all orbital levels empty or containing a complete collection of electrons. So a ns(2), np(6), nd(10) or nf(14) are closed shells. An open shell corresponds to have nl(N), for 0http://azufre.quimica.uniovi.es/ (being reworked) ___ 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.at/index.html
Re: [Wien] Wien Digest, Vol 107, Issue 6 (Bridging from Physics to Chemistry)
+++ My background is Physics but working in a Chemistry department where I have to always switch the language from Physics to Chemistry when I wanna discuss something which makes life a bit tough for me. Any way, thank you for the links, I think I have the one from Roald Hoffmann in my archive. Cheers, Salman Zarrini +++ I guess that you are a chemist (may I ask your main subject?) trying to follow a road to solid state physics. Wellcome to the road. May be you will find useful the book by Roald Hoffmann that tries to introduce chemists to solid state: Roald Hoffmann, Solid State Physics: An Introduction, 2nd ed <http://eu.wiley.com/WileyCDA/WileyTitle/productCd-3527412824.html> There is a book by Dronskowski devoted to computational methods: Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others by Richard Dronskowski <http://eu.wiley.com/WileyCDA/Section/id-WILEYEUROPE2_SEARCH_RESULT.html?query=Dronskowski> Regards, Dr. Víctor Luaña -- \|/a "After years of working on a problem the genius shout: |^.^| what an idiot I am ... the solution is trivial!' +-!OO--\_/--OO!--+--- !Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: vic...@fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) ___ 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.at/index.html ___ 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.at/index.html
Re: [Wien] Bridging from Physics to Chemistry
Dear Prof. Blaha,
Thank you for your prompt and nice answer.
So can you confirm me please that, in comparison of a "paramagnetic"
METAL and a "antiferromagnetic" solid I would say that "paramagnetic"
METAL is a kind of a "closed shell" system while a "antiferromagnetic"
solid is a "open shell" but both of them have zero spin/unit
cell,singlet state or so to speak, a "paramagnetic" METAL is a
"singlet closed shell" system but "antiferromagnetic" is a "singlet
open shell" system.
I have to more questions which your answer would be highly appreciated:
1. What happen in a bulk case that we start a scf spin-polarized
calculation (runsp_lapw) where all the spin for example are aligned up
in initialization (instgen_lapw -> case.inst) but at the end no spin
magnetic moment or a nonmagnetic system would be harvested. Means we
started from a "Open shell" system (in this case triplet or even more)
but the SCF finished by a "closed shell" system, is it meaningful such
changes?
2. Do you think does it make sense talking about paramagnetic behavior
or call a system paramagne in the DFT calculation? as in one hand the
"zero kelvin" is the temperature considered in all the DFT level
calculations and codes, and in another hand we know that
"paramagnetic" behavior shows up at higher than specific temperatures
like "curie and neel" in solid states
Best regards,
Salman Zarrini
Quoting "Peter Blaha" :
It is a bit beyond the topics of the mailing list, but I still will
try to contribute to your understanding hoping that I'm not getting
oversimplifying:
The terms "closed" and "open" shell in atoms/molecules usually means
that you have only paired electrons (each atomic/molecular orbital
is occupied by a spin-up AND dn electron), or also unpaired electrons.
From this definition it is also clear that any atom/molecule with an
odd number of electrons will be open-shell, and in an open-shell
systems there is a net spin-magnetic moment since the number of
up/dn electrons is (usually) different).
In a bigger molecule you could have several unpaired electrons in
different MOs, but the be arranged in different ways in spin-up or
dn, and one usually classifies them by specifying the
"spin-multiplicity"
(singlet, duplet,triplet,...)
And last but not least, one can make an approximation restrict
spin-up and dn-orbitals to be the same or not
(restricted/unrestricted).
In solids things are a bit different:
If all electrons are paired and we have an insulator/semiconductor,
we talk about a diamagnet (="closed shell") and it implies again
that the number of electrons is even.
However, in contrast to atoms/molecules, we can have a paramagnetic
METAL, which can have an odd number of electrons and still the up
and dn-electrons are equal. This is a consequence of the large
("infinite") number of atoms in a 3D solid and the resulting
delocalization of the electronic states, so that ONE atom may have
only a small fraction of an electron in a particular "orbital"
(better a Bloch-state).
So the Na atom is a open shell system with 1 unpaired electron,
while metallic Na is a paramagnet (and we do run_lapw, i.e. forcing
equal number and orbitals for up and dn spin).
Also in a solid you can have unpaired electrons (take the metals Fe
or Cr), but then these "open shell" solutions may differ in the way
they have long-range order (something that does of course not exist
in molecules). If the spins on all atoms point into the same
direction, we speak about a ferromagnet (Fe), but they could also be
antiferromagnetic (spin-up on one atom, spin-dn on the next,...) or
even more complicated (spin-spirals, non-collinear (or canted),
Cr you can consider as AFM (although, actually it has a long spin-spiral...).
So for AFM-Cr we do a "spin-unrestricted" calculation with a total
singlet (zero) spin/unit cell), while for ferromagnetic Fe the total
spin is non-zero (note, Fe has a NON-INTEGER spin-moment of 2.2 uB,
something which does (to my knowledge) not exist in a finite system.
And last but not least, an Antiferromagnet in "MO"-language is a
system where there are more occupied orbitals of spin-up on atom 1;
but more of spin-dn on atom 2.
Or if you like: When we do the O2 molecule in a periodic code using
a big supercell, the triplet O2 molecular state is a "ferromagnet",
while the singlet state would be an antiferromagnet.
Thank you for your answer, I know the concepts one by one (at least I
think I know), however, my question is still about their eq
[Wien] Crystal field splitting
Dear Wien2k users, I was wondering that how can I find out which kinds of "crystal field splitting" (Octahedral, Tetrahedral, Pentagonal bipyramidal,...) have been applied on my bulk metallic structure? Best regards, Salman ___ 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.at/index.html
Re: [Wien] Crystal field splitting
+++ Dear Martin and Delamora, Many thanks for your answer, actually, controversial state for me here is "3d" orbitals of Ni elements crystalline together with "boron" in a orthorhombic structure, Pnma space group. I can see different kind of point group in case.outputsgroup(1,1,C1 for sort one, m,m,Cs for atom sort 2 and m,m,Cs for atom sort 3 and a "mmm,2/m,2/m 2/m,D2h" in the end for the whole structure)but I can not make a link between them and potential crystal filed splitting for this structure, for convenience the struct file has been enclosed, I would be thankful if you guided me to find the proper crystal filed. Cheers, Salman +++ ni3b P362_Pnma RELA 9.85 12.494418 8.292604 90.00 90.00 90.00 ATOM -1: X=0.18024000 Y=0.06237541 Z=0.15479748 MULT= 8 ISPLIT= 8 -1: X=0.81976000 Y=0.93762459 Z=0.84520252 -1: X=0.68024000 Y=0.06237541 Z=0.34520252 -1: X=0.31976000 Y=0.93762459 Z=0.65479748 -1: X=0.31976000 Y=0.56237541 Z=0.65479748 -1: X=0.68024000 Y=0.43762459 Z=0.34520252 -1: X=0.81976000 Y=0.56237541 Z=0.84520252 -1: X=0.18024000 Y=0.43762459 Z=0.15479748 Ni NPT= 781 R0=0.5000 RMT=2.1100 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.02795073 Y=0.2500 Z=0.63114648 MULT= 4 ISPLIT= 8 -2: X=0.97204927 Y=0.7500 Z=0.36885352 -2: X=0.52795073 Y=0.2500 Z=0.86885352 -2: X=0.47204927 Y=0.7500 Z=0.13114648 Ni NPT= 781 R0=0.5000 RMT=2.1100 Z: 28.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 ATOM -3: X=0.38206182 Y=0.2500 Z=0.43792072 MULT= 4 ISPLIT= 8 -3: X=0.61793818 Y=0.7500 Z=0.56207928 -3: X=0.88206182 Y=0.2500 Z=0.06207928 -3: X=0.11793818 Y=0.7500 Z=0.93792072 B NPT= 781 R0=0.0001 RMT=1.5600 Z: 5.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 -1 0 0 0.5000 0-1 0 0. 0 0 1 0.5000 3 -1 0 0 0. 0 1 0 0.5000 0 0-1 0. 4 -1 0 0 0.5000 0 1 0 0.5000 0 0 1 0.5000 5 1 0 0 0.5000 0-1 0 0.5000 0 0-1 0.5000 6 1 0 0 0. 0-1 0 0.5000 0 0 1 0. 7 1 0 0 0.5000 0 1 0 0. 0 0-1 0.5000 8___ 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.at/index.html
