[Wien] spin moment in case.scf and case.scfdmup
Dear all, I intend to calculate the orbital moment and MAE by using Force theorem. First I did a self-consistent calculation then did the non-scf calculation with different magnetization directions by using the commands as following. x lapwso -up -p -orb -c x lapw2 -up -p -so -c x lapw2 -dn -p -so -c x lapwdm -up -p -so -c (-orb for using GGA+U in the system) In this way, I obtain the orbital moment in the case.scfdmup file, for example :ORB001: ORBITAL MOMENT: -0.00187 0.00855 0.49744 PROJECTION ON M 0.49744 :SPI001: SPIN MOMENT: -0.2 0.8 1.90505 PROJECTION ON M 1.90505 however, I found there is a difference (about 0.5 muB) between the spin moment in case.scfdmup and case.scf produced by the scf calculation. :MMI001: MAGNETIC MOMENT IN SPHERE 1=2.45641 I have searched the maillist and found the answer to the difference provided by Prof. Novak in LAPWDM you calculate the spin moment from selected electrons only > (usually d or f), > while moment in the sphere is the sum from all electrons: you can check it > by running > LAPWDM for all s,p, d and f states. > But I think the spin moment from s, p states would not larger than 0.5 muB. So how the difference comes from? spin orbit coupling? Any suggestion will be appreciated, thank you in advanced. Best, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120105/376f35a7/attachment.htm>
[Wien] spin moment in case.scf and case.scfdmup
Dear Prof. Peter Blaha, Thank you for your reply. I check the part charge in sphere in case.scf2up/dn and found the spin moment from d is about 1.9 muB which is the same with that in case.scfdmup. The case.scf would not be written in non-scf calculation, so can I conclude that after spin-orbit coupling, the spin moment changed? best regards, On Fri, Jan 6, 2012 at 12:33 AM, Peter Blaha wrote: > Check case.scf2up/dn. From the differences in these files you can also get > the spin moment (and also decomposed into s,p,d,.. from :QTLxxx) > It should agree with lapwdm. > > Am 05.01.2012 15:53, schrieb Bin Shao: > >> Dear all, >> >> I intend to calculate the orbital moment and MAE by using Force theorem. >> First I did a self-consistent calculation then did the non-scf calculation >> with different magnetization >> directions by using the commands as following. >> >> x lapwso -up -p -orb -c >> x lapw2 -up -p -so -c >> x lapw2 -dn -p -so -c >> x lapwdm -up -p -so -c >> >> (-orb for using GGA+U in the system) >> >> In this way, I obtain the orbital moment in the case.scfdmup file, for >> example >> >> --**--** >> --**--** >> :ORB001: ORBITAL MOMENT: -0.00187 0.00855 0.49744 PROJECTION ON M >> 0.49744 >> :SPI001: SPIN MOMENT: -0.2 0.8 1.90505 PROJECTION ON M >> 1.90505 >> --**--** >> --**--** >> >> however, I found there is a difference (about 0.5 muB) between the spin >> moment in case.scfdmup and case.scf produced by the scf calculation. >> >> --**--** >> --**--** >> :MMI001: MAGNETIC MOMENT IN SPHERE 1=2.45641 >> --**--** >> --**--** >> >> I have searched the maillist and found the answer to the difference >> provided by Prof. Novak >> >> in LAPWDM you calculate the spin moment from selected electrons >> only (usually d or f), >>while moment in the sphere is the sum from all electrons: you can >> check it by running >> LAPWDM for all s,p, d and f states. >> >> But I think the spin moment from s, p states would not larger than 0.5 >> muB. So how the difference comes from? spin orbit coupling? >> >> Any suggestion will be appreciated, thank you in advanced. >> >> Best, >> >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: bshao at mail.nankai.edu.cn <mailto:bshao at >> mail.nankai.edu.**cn >> > >> >> >> >> __**_ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > -- > > P.Blaha > --**--** > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > --**--** > -- > __**_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120106/43a9624f/attachment.htm>
[Wien] how to kill wien2k job instantly under pbs queuing system
Dear all, how to kill wien2k job instantly under pbs queuing system? The processes will stay on the computer, through the job has already been killed by the command of pbs system. Best, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120123/aa7b60a4/attachment.htm>
[Wien] errors in lapw
Dear all,
I am running wien2k 11.1 on a cluster with Centos 6 under a pbs queuing
system. The job is submitted in a k-point parallel mode and the total 36
kpoints are divided by 16 cups. But there comes some errors in lapw2 and
the dnlapw2_18/19/20.error files are not empty. At the same time, the job
in pbs system seems dead and can not be killed by the pbs command. The
administrator check the computing node and command top shows that the node
is experiencing very heavy load above 40. Further, ps aux shows that there
are 16 lapw2 processes but not running or say suspended. The jobs caused a
heavy load and triggered the self-protection mechanism of the OS, which
automatically suspends any running process including ssh login except root
account.
Any comments will be appreciated and thanks in advanced.
The followings are the error files and case.dayfile.
dnlapw2_18/19/20.error--
Error in LAPW2
-case.output2dn_19
...
KVEC( 73563) = -19 -599.10461
KVEC( 73564) = -19 24 -99.10461
KVEC( 73565) = -19 2499.10461
KVEC( 73566) =19 -24 -99.10461
KVEC( 73567) =19 -2499.10461
KVEC( 73568) =195 -99.10461
KVEC( 73569) =19599.10461
KVE
case.dayfile---
...
[14] Done ( ( $remote $machine[$p] "cd $PWD;$t
$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 \% .temp2_$loop >>
.time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " )
[9]Done ( ( $remote $machine[$p] "cd $PWD;$t
$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 \% .temp2_$loop >>
.time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " )
[4]Done ( ( $remote $machine[$p] "cd $PWD;$t
$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 \% .temp2_$loop >>
.time2_$loop; grep -v \% .temp2_$loop | perl -e "print stderr " )
[4] 18809
-
-:log
...
Thu Feb 2 17:58:03 CST 2012> (x) lapw1 -c -dn -p -orb
Thu Feb 2 19:46:53 CST 2012> (x) lapw2 -c -up -p
Thu Feb 2 19:51:36 CST 2012> (x) sumpara -up -d
Thu Feb 2 19:52:07 CST 2012> (x) lapw2 -c -dn -p
--------
(If more information is needed, I will provide.)
Best,
--
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] errors in lapw
Dear Prof. Peter Blaha,
Thank you for your reply.
In principle you can use 36,18,9,6,4,or 3 parallel jobs, but 16 us not
> meaningful.
The computing node has really 16 cores (two AMD Opteron(tm) Processor 6136
cpus) and 32 Gb momery. So the 36 k-points are divided by 16 cores, 3
k-points for 4 cores and 2 k-points for the other 12 cores. As you
suggestion, if I only use 12 cores, it might be take less time in lapw1.
ii) try to use a (local) $SCRATCH directory, which reduces the NFS load.
> But this works only
>if your k-list and .machines file is "compatible" as mentioned above.
Actually, the administrator just changed my /home directory to a local disk
in the login node. Before this, the heavy I/O has never happened through a
network disk array. I guess this may be the reason for the crash.
Any comments will be appreciated.
Best,
On Fri, Feb 3, 2012 at 9:53 PM, Peter Blaha wrote:
>
>
> Clearly you should write your job script such that it divides the 36
> k-points in a
> "meaningful" way.
> In principle you can use 36,18,9,6,4,or 3 parallel jobs, but 16 us not
> meaningful.
>
> Furthermore, it seems that your cluster has problems with heavy I/O (NFS)
> and this is
> most likely the reason for the observed high load and the crash. Thus I
> would
> i) not use too many cores. Has one node of your cluster really 16 cores,
> or is this just due
> to "multithreading" and in fact it has only 8 ? Do you have enough memory
> per node ?
> ii) try to use a (local) $SCRATCH directory, which reduces the NFS load.
> But this works only
>if your k-list and .machines file is "compatible" as mentioned above.
>
> It also seems a bit of a bigger calculations (lapw1 took nearly 2h), thus
> you may either need MPI
> or you should not use all cores on one node at your cluster because of
> memory restrictions.
>
>
> Am 03.02.2012 13:56, schrieb Bin Shao:
>
>> Dear all,
>>
>> I am running wien2k 11.1 on a cluster with Centos 6 under a pbs queuing
>> system. The job is submitted in a k-point parallel mode and the total 36
>> kpoints are divided by 16 cups.
>> But there comes some errors in lapw2 and the dnlapw2_18/19/20.error files
>> are not empty. At the same time, the job in pbs system seems dead and can
>> not be killed by the pbs
>> command. The administrator check the computing node and command top shows
>> that the node is experiencing very heavy load above 40. Further, ps aux
>> shows that there are 16 lapw2
>> processes but not running or say suspended. The jobs caused a heavy load
>> and triggered the self-protection mechanism of the OS, which automatically
>> suspends any running process
>> including ssh login except root account.
>>
>> Any comments will be appreciated and thanks in advanced.
>>
>> The followings are the error files and case.dayfile.
>> dnlapw2_**18/19/20.error**--
>> Error in LAPW2
>> --**--**
>>
>>
>> -case.**output2dn_19--**--
>> ...
>>KVEC( 73563) = -19 -599.10461
>>KVEC( 73564) = -19 24 -99.10461
>>KVEC( 73565) = -19 2499.10461
>>KVEC( 73566) =19 -24 -99.10461
>>KVEC( 73567) =19 -2499.10461
>>KVEC( 73568) =195 -99.10461
>>KVEC( 73569) =19599.10461
>>KVE
>> --**--**
>>
>>
>> case.**dayfile---**
>> ...
>> [14] Done ( ( $remote $machine[$p] "cd $PWD;$t
>> $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 \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop
>> | perl -e "print stderr " )
>> [9]Done ( ( $remote $machine[$p] "cd $PWD;$t
>> $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 \% .temp2_$loop >> .time2_$loop; grep -v \% .temp2_$loop
>> | perl -e "print stderr " )
>> [4]Done ( ( $remote $machine[$p] "cd $PWD;$t
&g
[Wien] errors in lapwso
I searched the maillist and found your reply to Problem with LAPWSO + ORB(nmod=3) * * * >I could verify the problem. * * > >It is in SRC_orb/main.f > >Find the line: > thetaloc=ACOS(xloc(3)) > >and put just BEFORE this line: > if(xloc(3).gt.1.d0) xloc(3)=1.d0 > >and recompile. > >Reason: numerical rounding problems. After rotations from (111) direction into local (001), >the vector was (0,0,1.5) and the ACOS(1.5) of a number gt. 1. >leads to NANs *Did I need to add the line? Since my case.inso file is WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) And my wien2k version is wien2k_09.2 on a cluster with Centos 5.4. Any suggestions will be appreciated. Thank you in advance. Best, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100504/35afe4fb/attachment.htm>
[Wien] How to calculate orbital moment and HFF?
Dear all, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get quantity orbital moment, HFF of spin contribution and orbital contribution. For testing, I use a simple case bcc Fe. I have read the ref. Notes about spin-orbit and New notes, Hyperfinefield calculations by P. Novak, Prague and userguider. And I note that in usergudier :ORBxx Orbital magnetic moment of atom xx (needs SO calculations and LAPWDM). :HFFxx Hyperfine field of atom xx (in kGauss). So I did a calculation without SO, then did a calculation with SO (by using initso_lapw) and LAPWDM (manually). Here is the content of my input files: Fe.inso -- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0number of atoms for which SO is switch off; atoms -- Fe.indm & Fe.indmc -- -9. 1 1 1 2 3 3 -- When the calculation finished, I checked the file of Fe.scf, but did not find the :ORBxx. And I did not understand that whether the quantity of HFF from the spin (orbit) contribution can be get by setting RINDEX=3 LSINDEX=3 (RINDEX=3 LSINDEX=5). Any suggestions will be appriciate. Thank you in advance. Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/b039265a/attachment.htm>
[Wien] How to calculate orbital moment and HFF?
Dear Stefaan, Thank you for your kindly suggestions. >* execute lapwdm for spin-up, with the same options as you see in :log >for lapw2 (x lapwdm -up <+other options>) I check :log and find that "(x) lapw2 -c -up -so -p", so I did a calculation by using command: x lapwdm -c -up -so -p, but some errors come bash: lapwdmc: command not found it seems the program did not found the command lapwdmc. I don't know whether this error comes from my installation or the code itself. Then I check the install_dir and find the scripts lapwdm, lapwdmcpara -> lapwdmpara, lapwdmpara -> lapwdmpara_lapw, and lapwdmpara_lapw. Besides I can do a SO calculation by command: x lapwso -c -up -p. Next, I try a calculation by command: x lapwdm -up -p -so and it finishes successfully. But the file Fe.scfdmup is empty. I am puzzled: 1) What the difference between lapwdm and lapwdmc? 2) Why the Fe.scfdmup is empty. Thank you in advance. Best wishes, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/d2645f26/attachment.htm>
[Wien] How to calculate orbital moment and HFF?
Dear Lyudmila Dobysheva, Thank you for your advice. It's my fault and I adopt your suggestion. Fe.inso --- WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) 0 number of atoms for which RLO is added 0 0 0 0 0number of atoms for which SO is switch off; atoms --- -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/f3236893/attachment.htm>
[Wien] Magnetism of dilute alloys
Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get the magnetic property of Fe doped Zn. I generate the structure of FeZn35 by using the lattice parameter of pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. In the process, I don't adopt any new structures provided in the Wien script *initialize calc.* and run the program by command line. After the scf calculation, it comes to that the system is magnetic with 2.54149 bohr magnetic moment. However, I did a calculation using another DFT software VASP with the same lattice parameter, the same exchange correlation, except k-mesh. In the VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is nonmagnetism. Although in the calculations I did before, the results of the two software have something different within 0.1 bohr magnetic moment. The huge difference of the above result puzzled me. Any suggestion will be greatly appreciated! Thanks in advanced. Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100514/ed31b011/attachment.htm>
[Wien] Magnetism of dilute alloys
Thank you for the reply. I'll try it. And if the difference comes from the precision of Wien2K, e.g. the rkmax should be set larger, now rkmax = 7. On Fri, May 14, 2010 at 1:20 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > Probably the magnetism got lost during your vasp calculation. Is it > possible to do fixed-spin-moment calculations in vasp? If so, do the vasp > calculation with a fixed moment of 2.5 mu_B, and use the result of the > latter calculation as starting point of a regular vasp scf-cycle. > > Another way to convince you about the feasibility of the magnetic result in > wien2k, is to make a nonmagnetic calculation for this system by wien2k. Is > the energie larger or smaller than the energy of the magnetic result? (once > you have the magnetic and nonmagnetic energies with both codes, you can even > compare the energy difference for the two codes). > > Stefaan > > > > Bin Shao wrote: > >> Dear wien2k users, >> >> I am running wien version 9.2 on a machine of type cluster with operating >> system Centos 5.4, fortran compiler ifort and math libraries intel mkl. >> >> The purpose of my calculations in to get the magnetic property of Fe doped >> Zn. I generate the structure of FeZn35 by using the lattice parameter of >> pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe >> atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. >> >> In the process, I don't adopt any new structures provided in the Wien >> script _/initialize calc./_ and run the program by command line. >> >> After the scf calculation, it comes to that the system is magnetic with >> 2.54149 bohr magnetic moment. >> >> However, I did a calculation using another DFT software VASP with the same >> lattice parameter, the same exchange correlation, except k-mesh. In the >> VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is >> nonmagnetism. >> >> Although in the calculations I did before, the results of the two software >> have something different within 0.1 bohr magnetic moment. The huge >> difference of the above result puzzled me. >> >> Any suggestion will be greatly appreciated! Thanks in advanced. >> >> Best regards, >> >> >> -- >> Bin Shao >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> >> _______ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100514/556fd965/attachment.htm>
[Wien] Magnetism of dilute alloys
Dear Stefaan, I note that the value RMT = 2.25 in my calculation FeZn35 and the value is generated automatically according the structure parameters of the system. In my opinion, the limitation of the value is zero, in my opinion, the calculation equates to VASP in this case. My question is whether the value RMT will effect the magnetism property of a metal system? How to choose the value of RMT? Best wishes, Bin Shao On Fri, May 14, 2010 at 1:20 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > Probably the magnetism got lost during your vasp calculation. Is it > possible to do fixed-spin-moment calculations in vasp? If so, do the vasp > calculation with a fixed moment of 2.5 mu_B, and use the result of the > latter calculation as starting point of a regular vasp scf-cycle. > > Another way to convince you about the feasibility of the magnetic result in > wien2k, is to make a nonmagnetic calculation for this system by wien2k. Is > the energie larger or smaller than the energy of the magnetic result? (once > you have the magnetic and nonmagnetic energies with both codes, you can even > compare the energy difference for the two codes). > > Stefaan > > > > Bin Shao wrote: > >> Dear wien2k users, >> >> I am running wien version 9.2 on a machine of type cluster with operating >> system Centos 5.4, fortran compiler ifort and math libraries intel mkl. >> >> The purpose of my calculations in to get the magnetic property of Fe doped >> Zn. I generate the structure of FeZn35 by using the lattice parameter of >> pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe >> atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. >> >> In the process, I don't adopt any new structures provided in the Wien >> script _/initialize calc./_ and run the program by command line. >> >> After the scf calculation, it comes to that the system is magnetic with >> 2.54149 bohr magnetic moment. >> >> However, I did a calculation using another DFT software VASP with the same >> lattice parameter, the same exchange correlation, except k-mesh. In the >> VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is >> nonmagnetism. >> >> Although in the calculations I did before, the results of the two software >> have something different within 0.1 bohr magnetic moment. The huge >> difference of the above result puzzled me. >> >> Any suggestion will be greatly appreciated! Thanks in advanced. >> >> Best regards, >> >> >> -- >> Bin Shao >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> >> _______ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100518/b49c42ef/attachment.htm>
[Wien] Magnetism of dilute alloys
Thank you for the reply! When the RMT is set to be smaller and keep the value of RMT*KMAX the same, there will be more plane waves in Wien. On the other hand, VASP is package using a plan wave basis, so I think the results of the two package will be almost the same when the RMT set to be smaller. And I did the calculations of the same system FeZn35 with spin and no spin. The result shows that the total energy of no-spin is -128273.80637250 Ry and that of spin is -128273.83372717 Ry. The former is smaller, about 0.03 Ry. On Tue, May 18, 2010 at 2:40 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > I note that the value RMT = 2.25 in my calculation FeZn35 and the value is >> generated automatically according the structure parameters of the system. In >> my opinion, the limitation of the value is zero, in my opinion, the >> calculation equates to VASP in this case. >> > > (I'm sorry, I don't catch the meaning of your last sentence.) > > > My question is whether the value RMT will effect the magnetism property of >> a metal system? How to choose the value of RMT? >> > > The value of RMT should not affect the type of result you get (i.e. whether > you find a magnetic or nonmagnetic solution). Small changes in RMT will > changes to some extent the value of the spin moment reported in :MMIxxx, > because the latter is the spin moment *within* the muffin tin sphere. > However, this is only an apparent change. Roughly spoken, you get the same > charge and spin densities, irrespective of the value of RMT. Only the > portion of the total spin moment (:MMTOT) which you assign to a particular > atom (:MMIxxx) is different. > > Stefaan > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100519/8667806a/attachment.htm>
[Wien] d-electron of pure Zn
Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get the DOS of pure Zn. I generate the structure of pure Zn with the lattice parameter from experiment. I use the exchange correlation of PBE-GGA and klist 11x11x11. The result shows that the main peak of d-electron in the DOS diagram is about 7.5eV below Fermi energy (attach is the diagram), but result from XPS is 10 eV below Fermi energy. The difference puzzled me and how can I move the peak to -10 eV. Any suggestion will be appreciated, thank you in advance. Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/7d7f6bde/attachment.htm>
[Wien] d-electron of pure Zn
Attachment is the diagram of the pure Zn's DOS. On Thu, May 27, 2010 at 9:06 AM, Bin Shao wrote: > Dear wien2k users, > > I am running wien version 9.2 on a machine of type cluster with operating > system Centos 5.4, fortran compiler ifort and math libraries intel mkl. > > The purpose of my calculations in to get the DOS of pure Zn. I generate the > structure of pure Zn with the lattice parameter from experiment. I use the > exchange correlation of PBE-GGA and klist 11x11x11. > > The result shows that the main peak of d-electron in the DOS diagram is > about 7.5eV below Fermi energy (attach is the diagram), but result from XPS > is 10 eV below Fermi energy. The difference puzzled me and how can I move > the peak to -10 eV. > > Any suggestion will be appreciated, thank you in advance. > > Best regards, > > -- > Bin Shao > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: binshao1118 at gmail.com > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/ba4c8088/attachment.htm> -- next part -- A non-text attachment was scrubbed... Name: Zn_DOS.jpg Type: image/jpeg Size: 23417 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/ba4c8088/attachment.jpg>
[Wien] orbital moment and LDA+U
Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get the magnetic property of Fe doped Zn. I generate the structure of FeZn35 by using the lattice parameter of pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. The DOS of d-electron of Zn atom shows that the peak is 7.5 eV below the fermi energy, but the experimental result is about 10 eV below fermi energy. So I use LDA+U and U = 0.5 Ry and the peak of d-electon move to -10 eV. Now I want to calculate the orbital moment of Fe atom and I have some problems: 1 Should I do the calculation with SOC if I want to calculate the orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in the runsp command. 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get the orbital moment? 3 In the notes about spin-orbit, I found "s-o non-scf" and how can I achieve this? Any suggestions will be appriciate and thank you in advance! Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100614/0c14335b/attachment.htm>
[Wien] orbital moment and LDA+U
Dear Peter Blaha, Thank you for your reply. If I want to do a calculation using LDA+U+SO to get HFF, how to set the values of RINDEX and LSINDEX, thank you in advance. On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha wrote: > Now I want to calculate the orbital moment of Fe atom and I have some >> problems: >> > Yes, you need to include SO to get the orbital moment. > > > >> 1 Should I do the calculation with SOC if I want to calculate the orbital >> moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in >> the runsp command. >> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a >> correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get >> the orbital moment? >> > > When using SO + LDA+U the orbital moment will be automatically printed > (with the default RINDEX=0LSINDEX=0). > > > 3 In the notes about spin-orbit, I found "s-o non-scf" and how can I >> achieve this? >> > > runsp -orb -so -i 1 > -- > - > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > - > _______ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100615/c081cfd9/attachment.htm>
[Wien] mini. position
Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations is to relax the system of diluted metal - FeZn35. I used the function of mini. postion. In order to getting a quick calculation, I set the RMT*KMAX = 5.5 following the suggestion in optimize note for d electron and the kpoints = 1000. The job finished successfully. Then I used the relax structure to do a regular calculation, setting the RMAX = 7.0 and the kpoints 11x11x11. But the result shows the FORCE is still large, not < 2 mRy/a.u. What's the problem? Now I did another relaxtion, by setting the RMAX = 6.0 and kpoints still equals 1000. I find there is something different between the file FeZn35_relax.scf and FeZn35_relax.scf_mini ---FeZn35_relax.scf :FOR002: 2.ATOM 55.376 45.633 31.372 0.068 partial forces :FOR002: 2.ATOM 67.590 56.196 37.556 0.052 partial forces :FOR002: 2.ATOM 73.927 61.579 40.906 0.023 partial forces :FOR002: 2.ATOM125.826105.571 68.460 -0.112 partial forces :FOR002: 2.ATOM132.626111.224 72.242 -0.082 partial forces :FOR002: 2.ATOM136.570114.077 75.085 0.012 partial forces :FOR002: 2.ATOM133.440111.171 73.806 -0.016 partial forces :FOR002: 2.ATOM128.884107.276 71.434 -0.027 partial forces :FOR002: 2.ATOM126.989105.807 70.221 -0.026 partial forces :FOR002: 2.ATOM124.793104.020 68.941 -0.019 partial forces :FOR002: 2.ATOM120.540100.665 66.306 -0.014 partial forces :FOR002: 2.ATOM117.034 97.726 64.394 -0.027 partial forces :FOR002: 2.ATOM115.334 96.375 63.354 -0.024 partial forces -- ---FeZn35_relax.scf_mini -- :FOR002: 2.ATOM 10.382 8.314 6.217 -0.053 total forces --- I read the UG and notice that the case.scf_mini can be used to monitor the relaxtion process and the above value in case.scf_mini shows there comes to one relax structure. While the case.scf file shows the process of self-consistent of one structure. However, there should not be such a huge difference between the two files of the force on the same atom. Any suggestion will be appriciated. Thank you in advanced! Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100626/2e2e2486/attachment.htm>
[Wien] mini. position
Thank you for your kindly reply. I'm very sorry for my misunderstanding the meaning of partial forces and total forces. Actually, I did the calculation with the command "min -j 'runsp_lapw -p -I -i 100 -fc 1.0 -orb ' " by setting RKmax = 5.5 and it contained five results and finished successfully. Then I did a regular calculation by setting RKmax = 7 (default) and the result shows a large partial forces on the same atom in case.scf. Since I misunderstood the meaning of partial forces and total forces, I think, maybe there came some problems. Now I have another question. In your reply, you said "With the switch -fc xx, it will switch in the last scf to "total forces".". How can I get the total forces in my regular calculation? Need I do another scf calculation by adding -fc xx? PS: The command I used for the regular calculation is "runsp_lapw -it0 -p -i 100 -ec 0.01 -NI -orb". Thank you in advance. On Mon, Jun 28, 2010 at 1:22 PM, Peter Blaha wrote: > It is not really clear what exactly you did, but definitely you did lot of > "handwork" without knowing the details. > > RKmax =5.5 is probably a bit small for 3d elements. > > Compare the two lines: One says "partial forces", the other one "total > forces". > Partial forces are incomplete and only used during scf to monitor > scf-convergence. > With the switch -fc xx, it will switch in the last scf to "total forces". > (You did read the UG ?) > > > :FOR002: 2.ATOM115.334 96.375 63.354 >> -0.024 partial forces >> >> -- >> >> >> ---FeZn35_relax.scf_mini >> -- >> :FOR002: 2.ATOM 10.382 8.314 6.217 >> -0.053 total forces >> >> --- >> >> I read the UG and notice that the case.scf_mini can be used to monitor the >> relaxtion process and the above value in case.scf_mini shows there comes to >> one relax structure. While the case.scf file shows the process of >> self-consistent of one structure. However, there should not be such a huge >> difference between the two files of the force on the same atom. >> > > With which command did you produce case.scf_mini, such that it contains > only > one result and stopped with large forces ??? > > -- > - > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > - > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100628/f8ebc9eb/attachment.htm>
[Wien] errors in lapwso
Dear all, I intend to do SO calculation and before that I have finished a regular scf calculation. But the calculation crashed. Here is the error report: - cleaning /home/bshao/wien2k/FeAl31 LAPW0 END grep: .processes: No such file or directory grep: .processes: No such file or directory LAPW1 END LAPW1 END LAPW1 END ... LAPW1 END LAPW1 END LAPW1 END LAPWSO END ... LAPWSO END LAPWSO END forrtl: severe (64): input conversion error, unit 5, file /home/bshao/wien2k/FeAl31/FeAl31.in2c Image PCRoutineLineSource lapw2c 00990E8D Unknown Unknown Unknown lapw2c 0098F995 Unknown Unknown Unknown lapw2c 00930199 Unknown Unknown Unknown lapw2c 008ED0ED Unknown Unknown Unknown lapw2c 008EC93A Unknown Unknown Unknown lapw2c 00910F6E Unknown Unknown Unknown lapw2c 0090EB27 Unknown Unknown Unknown lapw2c 00489FEF MAIN__215 lapw2_tmp_.F lapw2c 0040C4FC Unknown Unknown Unknown libc.so.6 003DF541D974 Unknown Unknown Unknown lapw2c 0040C409 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory > stop error -- How can I remove this error? Thank you in advance. Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100426/a32442cd/attachment.htm>
[Wien] errors in lapwso
Dear P.Blaha, Thank you for your reply. >It tells you, where the problem is. >Did you initialize so using initso_lapw ? >Do you have a case.in2c file (not just case.in2) ? >Is the file correct ? Actually, I initialized so using initso_lapw before doing so calculation. And I checked the file case.in2c, but there was something different between case.in2c and case.in2. -FeAl31.in2- TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 4 0 4 4 6 0 6 4 12.00 GMAX NOFILEFILE/NOFILE write recprlist end of FeAl31.in2- -FeAl31.in2c TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 293.0 0.50 0.05EMIN, NE, ESEPERMIN, ES TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) --end of FeAl31.in2c- Should this two files be the same? Since I noted the error report in dayfile and output file. And I read the userguider and noticed that in SO calculation, the LAPW2 is added -c automatically. ---dayfile-- > lapw2 -c -up -so -p (22:11:58) running LAPW2 in parallel mode ** LAPW2 crashed! 0.079u 0.205s 0:00.65 41.5% 0+0k 0+0io 16pf+0w error: command /home/opt/wien2k/wien2k_09.2/lapw2cpara -up -c -so uplapw2.def failed > stop error end of dayfile--- -FeAl31.o1738--- forrtl: severe (24): end-of-file during read, unit 5, file /home/bshao/wien2k/FeAl31/FeAl31.in2c Image PCRoutineLineSource lapw2c 00990E8D Unknown Unknown Unknown lapw2c 0098F995 Unknown Unknown Unknown lapw2c 00930199 Unknown Unknown Unknown lapw2c 008ED0ED Unknown Unknown Unknown lapw2c 008EC93A Unknown Unknown Unknown lapw2c 0090EAD9 Unknown Unknown Unknown lapw2c 00489FEF MAIN__215 lapw2_tmp_.F lapw2c 0040C4FC Unknown Unknown Unknown libc.so.6 003DF541D974 Unknown Unknown Unknown lapw2c 0040C409 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory > stop error -end---------- Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100430/2df98a7a/attachment.htm>
[Wien] MAE of Co hcp
Dear all, I intend to calculate the MAE of hcp Co with force theorem. After the nosoc scf calculation, I add the soc non-selfconsistently with the directions of M || c and M || a, respectively. I use the initso_lapw to prepare the input files which creats new structs and new klists for spin-polarized case. Then I run the program by commands x lapwso -up -p x lapw2 -c -up -p x lapw2 -c -dn -p But here comes some errors in lapw2, "dnlapw2.error" 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! ** testerror: Error in Parallel LAPW2 Before Co hcp, I calculated the case of Fe monolayer with the same approach, but no errors. How to deal with the problem or do I need to provide some more input files? Any suggestion will be appriciated, thank you in advance! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101012/5e03222a/attachment.htm>
[Wien] MAE of Co hcp
Dear Prof. Peter Blaha, Thank you for your suggestion. So if I use the space group P1 for all the cases, it will be ok just for more cpu time. On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha wrote: > If you change the k-mesh, you need to recalculate also lapw1. > > However, the proper approach is to find a symmetry (usually the "lower" > one), which accommodates > both directions of the magnetization (usually you can run also the "higher" > symmetry case with the > low symmetry). Run already the non-SO calculation in this symmetry and then > use only > lapwso/lapw2 with the two directions in case.inso. > > > > Am 12.10.2010 05:24, schrieb Bin Shao: > >> Dear all, >> >> I intend to calculate the MAE of hcp Co with force theorem. After the >> nosoc scf calculation, I add the soc non-selfconsistently with the >> directions of M || c and M || a, >> respectively. I use the initso_lapw to prepare the input files which >> creats new structs and new klists for spin-polarized case. Then I run the >> program by commands >> >> x lapwso -up -p >> x lapw2 -c -up -p >> x lapw2 -c -dn -p >> >> But here comes some errors in lapw2, >> >> "dnlapw2.error" >> >> >> 'FERMI' - number of k-points inconsistent when reading kgen >> 'FERMI' - check IN1 and KGEN files! >> ** testerror: Error in Parallel LAPW2 >> >> >> >> Before Co hcp, I calculated the case of Fe monolayer with the same >> approach, but no errors. How to deal with the problem or do I need to >> provide some more input files? >> >> Any suggestion will be appriciated, thank you in advance! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101012/ee92a30b/attachment.htm>
[Wien] MAE of Co hcp
Dear Prof. Peter Blaha, With your suggestion, I recalculate the hcp Co in P1 symmetry with experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in (001), (100) and (010) direction. But I find that the energy in (100) is large than (001) and that in (010) is smaller than (001). In my opinion, they should be the same in (100) and in (010) direction. Please give me some comments, and the attachment is my struct file. Thank you in advance! Best, On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha wrote: > If you change the k-mesh, you need to recalculate also lapw1. > > However, the proper approach is to find a symmetry (usually the "lower" > one), which accommodates > both directions of the magnetization (usually you can run also the "higher" > symmetry case with the > low symmetry). Run already the non-SO calculation in this symmetry and then > use only > lapwso/lapw2 with the two directions in case.inso. > > > > Am 12.10.2010 05:24, schrieb Bin Shao: > >> Dear all, >> >> I intend to calculate the MAE of hcp Co with force theorem. After the >> nosoc scf calculation, I add the soc non-selfconsistently with the >> directions of M || c and M || a, >> respectively. I use the initso_lapw to prepare the input files which >> creats new structs and new klists for spin-polarized case. Then I run the >> program by commands >> >> x lapwso -up -p >> x lapw2 -c -up -p >> x lapw2 -c -dn -p >> >> But here comes some errors in lapw2, >> >> "dnlapw2.error" >> >> >> 'FERMI' - number of k-points inconsistent when reading kgen >> 'FERMI' - check IN1 and KGEN files! >> ** testerror: Error in Parallel LAPW2 >> >> >> >> Before Co hcp, I calculated the case of Fe monolayer with the same >> approach, but no errors. How to deal with the problem or do I need to >> provide some more input files? >> >> Any suggestion will be appriciated, thank you in advance! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101013/d288d967/attachment.htm> -- next part -- A non-text attachment was scrubbed... Name: nosoc.struct Type: application/octet-stream Size: 1753 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101013/d288d967/attachment.dll>
[Wien] MAE of Co hcp
Thank you very much for your suggestions! On Fri, Oct 15, 2010 at 8:01 PM, Peter Blaha wrote: > No, you are NOT using P1 symmetry (but you have 24 symops.) > > As I said, you have to find a "common" symmetry for all your cases. Your > struct file definitely > does not do this. > > If you are unable to manage this by yourself, eventually you may have to > use a trick like > "adding a 3rd atom at some arbitrary position", so that the WIEN2k > initialization programs > really find P1 symmetry with only ONE symop. (or the common one). Stop the > initialization > after kgen. > After you have this, remove the 3rd atom from struct and in* files and run > lstart and dstart > to complete the initialization. > The runsp > save_lapw > The do the spinorbit+lapw2 for the two directions. > > PS: Please note: As far as I remember, the MAE of Co is only a few mycroRy, > i.e. one had to use > enormous k-meshes to get anything meaningful (and LDA/GGA is wrong anyway > ?). Check literature. > > > Am 13.10.2010 10:27, schrieb Bin Shao: > >> Dear Prof. Peter Blaha, >> >> With your suggestion, I recalculate the hcp Co in P1 symmetry with >> experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in >> (001), (100) and (010) direction. >> But I find that the energy in (100) is large than (001) and that in (010) >> is smaller than (001). In my opinion, they should be the same in (100) and >> in (010) direction. >> >> Please give me some comments, and the attachment is my struct file. >> >> Thank you in advance! >> >> Best, >> >> On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha < >> pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> >> wrote: >> >>If you change the k-mesh, you need to recalculate also lapw1. >> >>However, the proper approach is to find a symmetry (usually the "lower" >> one), which accommodates >>both directions of the magnetization (usually you can run also the >> "higher" symmetry case with the >>low symmetry). Run already the non-SO calculation in this symmetry and >> then use only >>lapwso/lapw2 with the two directions in case.inso. >> >> >> >>Am 12.10.2010 05:24, schrieb Bin Shao: >> >>Dear all, >> >>I intend to calculate the MAE of hcp Co with force theorem. After >> the nosoc scf calculation, I add the soc non-selfconsistently with the >> directions of M || c and M || a, >>respectively. I use the initso_lapw to prepare the input files >> which creats new structs and new klists for spin-polarized case. Then I run >> the program by commands >> >>x lapwso -up -p >>x lapw2 -c -up -p >>x lapw2 -c -dn -p >> >>But here comes some errors in lapw2, >> >>"dnlapw2.error" >> >> >> >>'FERMI' - number of k-points inconsistent when reading kgen >>'FERMI' - check IN1 and KGEN files! >>** testerror: Error in Parallel LAPW2 >> >> >> >> >>Before Co hcp, I calculated the case of Fe monolayer with the same >> approach, but no errors. How to deal with the problem or do I need to >> provide some more input files? >> >>Any suggestion will be appriciated, thank you in advance! >> >>Best regards, >> >>-- >>Bin Shao, Ph.D. Candidate >>College of Information Technical Science, Nankai University >>94 Weijin Rd. Nankai Dist. Tianjin 300071, China >>Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>> >> >> >> >>___ >>Wien mailing list >>Wien at zeus.theochem.tuwien.ac.at > Wien at zeus.theochem.tuwien.ac.at> >> >>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >>-- >> >> P.Blaha >> >> -- >>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >>Email:
[Wien] MAE of Co hcp
Dear Prof. Peter Blaha, Thank you for your suggestion about calculating MAE. I adopt it and successfully create the case.struct file using P1 symmetry. But when I used the w2web to initialize the calculation of a cubic system, the kgen program produces only 2052 k-point since I specified the divisions of the reciprocal unit-cell vectors, 16x16x16 without shift the k-mesh and not adding inversion symmetry (for clicking the complex calculation in the session information). So why there is only almost half of the k-point? Or I must manually create the klist file with command x kgen -so? Thank you in advance! Best regards, On Fri, Oct 15, 2010 at 8:01 PM, Peter Blaha wrote: > No, you are NOT using P1 symmetry (but you have 24 symops.) > > As I said, you have to find a "common" symmetry for all your cases. Your > struct file definitely > does not do this. > > If you are unable to manage this by yourself, eventually you may have to > use a trick like > "adding a 3rd atom at some arbitrary position", so that the WIEN2k > initialization programs > really find P1 symmetry with only ONE symop. (or the common one). Stop the > initialization > after kgen. > After you have this, remove the 3rd atom from struct and in* files and run > lstart and dstart > to complete the initialization. > The runsp > save_lapw > The do the spinorbit+lapw2 for the two directions. > > PS: Please note: As far as I remember, the MAE of Co is only a few mycroRy, > i.e. one had to use > enormous k-meshes to get anything meaningful (and LDA/GGA is wrong anyway > ?). Check literature. > > > Am 13.10.2010 10:27, schrieb Bin Shao: > >> Dear Prof. Peter Blaha, >> >> With your suggestion, I recalculate the hcp Co in P1 symmetry with >> experiment parameters, and the k-mesh is 40x40x24. Then I get the energy in >> (001), (100) and (010) direction. >> But I find that the energy in (100) is large than (001) and that in (010) >> is smaller than (001). In my opinion, they should be the same in (100) and >> in (010) direction. >> >> Please give me some comments, and the attachment is my struct file. >> >> Thank you in advance! >> >> Best, >> >> On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha < >> pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> >> wrote: >> >>If you change the k-mesh, you need to recalculate also lapw1. >> >>However, the proper approach is to find a symmetry (usually the "lower" >> one), which accommodates >>both directions of the magnetization (usually you can run also the >> "higher" symmetry case with the >>low symmetry). Run already the non-SO calculation in this symmetry and >> then use only >>lapwso/lapw2 with the two directions in case.inso. >> >> >> >>Am 12.10.2010 05:24, schrieb Bin Shao: >> >>Dear all, >> >>I intend to calculate the MAE of hcp Co with force theorem. After >> the nosoc scf calculation, I add the soc non-selfconsistently with the >> directions of M || c and M || a, >>respectively. I use the initso_lapw to prepare the input files >> which creats new structs and new klists for spin-polarized case. Then I run >> the program by commands >> >>x lapwso -up -p >>x lapw2 -c -up -p >>x lapw2 -c -dn -p >> >>But here comes some errors in lapw2, >> >>"dnlapw2.error" >> >> >> >>'FERMI' - number of k-points inconsistent when reading kgen >>'FERMI' - check IN1 and KGEN files! >>** testerror: Error in Parallel LAPW2 >> >> >> >> >>Before Co hcp, I calculated the case of Fe monolayer with the same >> approach, but no errors. How to deal with the problem or do I need to >> provide some more input files? >> >>Any suggestion will be appriciated, thank you in advance! >> >>Best regards, >> >>-- >>Bin Shao, Ph.D. Candidate >>College of Information Technical Science, Nankai University >>94 Weijin Rd. Nankai Dist. Tianjin 300071, China >>Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>> >> >> >> >>_
[Wien] select complex calculation by using init_lapw
Dear all, I intend to initialize a complex calculation by using init_lapw, but I have no idea how to make it for the information in init_lapw -h do not mention option about complex calculation (e.g. -c), or I just need to initialize a normal calculation and then copy the case.in* files into case.in*c? Thank you in advance! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101027/024c34a8/attachment.htm>
[Wien] select complex calculation by using init_lapw
Dear Prof. Peter Blaha, Thank you for your reply! On Wed, Oct 27, 2010 at 3:37 PM, Peter Blaha wrote: > init_lapw will determine the symmetry by itself and will find out that you > do not have inversion symmetry. > No need to worry. > > Am 27.10.2010 09:12, schrieb Bin Shao: > >> Dear all, >> >> I intend to initialize a complex calculation by using init_lapw, but I >> have no idea how to make it for the information in init_lapw -h do not >> mention option about complex >> calculation (e.g. -c), or I just need to initialize a normal calculation >> and then copy the case.in <http://case.in>* files into case.in < >> http://case.in>*c? >> >> >> Thank you in advance! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > ------ > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101027/12269579/attachment.htm>
[Wien] Magnetocrystalline anisotropy energy
Dear all, I intend to calculate magetocrystalline anisotropy (MCA) energy of the bcc Fe monolayer. Since the MCA energy usually has an order of magnitude about 10^-6 eV, it's a tough work to get its calculated numerical value. The reference PRB. *54*. 61 proposes a torque method and the MCA energy can be easily evaluated through the expectation value of the angular derivative of the spin-orbit coupling Hamiltonian at an certain angle with this method. The paper gives an example of the free monolayer Fe using FLAPW method and mentioned that "one only needs the self-consistent scalar relativistic charge-spin density or potential and then performs one second-variational calculation with the SOC hamiltonian invoked." So, I want to know how to do this calculation, or to get the angular derivative of the derivative of the spin-orbit coupling Hamiltonian in Wien2K. Please give me some comments, thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100920/037473da/attachment.htm>
[Wien] Magnetocrystalline anisotropy energy
Dear Pavel, Thank you for your reply? You are definitely right. In general cases, the expression of the total energy should be modified. But in a uniaxial system, especially in cubic case, the torque method is correct and we can get the MAE from the expectation value of the derviative of the spin-orbit coupling Hamiltonian at the angle of 45. The author has calculated the magnetostriction in Fe-Ga alloy with variation of the c/c0 value in J. Phys.: Condens. Matter 15 S587. However, it's difficult for me to implement the torque method in Wien2K, since I am not familar with Fortran language. Would you like to tell me how to do the implement? for example, which part of the code do you need to change? On the other hand, How many k-points do you need to get a precise using the ' force theorem' for fe monolayer? Thank you! Best regards, On Tue, Sep 21, 2010 at 5:39 PM, Pavel Novak wrote: > Dear Bin Shao, > > we did implement the torque method in WIEN2k some years ago, but after > gaining some experience we stopped using it. The problem is that the > conception is not quite correct: when s-o coupling is strong and > magnetization is in a general direction, spin is not along the quantization > axis as we input it in .inso, exception being symmetrical directions, where > Etot(M) has extrema - in case of (001) Fe film these are e.g. [001], [100], > [110]. Then, however torque is zero by definition. It is thus more reliable > to use the 'force theorem' > (i) converge calculation without s-o > (ii) using converged non s-o calculation run lapwso, lapw2up/dn for >M along symmetry directions. Anisotropy is then given by differences > of [:SUMup + :SUMdn] for M along say [001] and [100]. > To get reliable results for Fe film is not too difficult, as the symmetry > is axial. For bulk Fe it does not work - cubic anisotropy is too small. > > Regards > Pavel > > > > On Mon, 20 Sep 2010, Bin Shao wrote: > > Dear all, >> >> I intend to calculate magetocrystalline anisotropy (MCA) energy of the bcc >> Fe monolayer. Since the MCA energy usually has an order of magnitude about >> 10^-6 eV, it's a tough work to get its calculated numerical value. The >> reference PRB. *54*. 61 proposes a torque method and the MCA energy can be >> easily evaluated through the expectation value of the angular derivative >> of >> the spin-orbit coupling Hamiltonian at an certain angle with this method. >> The paper gives an example of the free monolayer Fe using FLAPW method and >> mentioned that "one only needs the self-consistent scalar relativistic >> charge-spin density or potential and then performs one second-variational >> calculation with the SOC hamiltonian invoked." >> >> So, I want to know how to do this calculation, or to get the angular >> derivative of the derivative of the spin-orbit coupling Hamiltonian in >> Wien2K. >> >> Please give me some comments, thank you in advanced! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com >> >> > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100922/14dc04df/attachment.htm>
[Wien] sum of eigenvalue
Dear all, According the force theorem method, we can calculate MAE by the following steps in wien2k: 1. nosoc-scf 2. x lapwso -up 3. x lapw2 -so -up/dn 4. add "SUM of EIGENVALUE" of spin-up and that of spin-dn 5. get the difference of the above value with different directions of magnetization But when I intend to find the MAE contribution from different k-points, I encountered some problems. I tried to sum the eigenvalues at some special k-point manually from the case.energysodn/up files and used the fermi energy to determine the occupied states. Next I sum the eigenvalue of this occupied states including spin-up and spin-down and then get the difference of this values with different directions. In some cases, the contribution to MAE at a k-points maybe very large and the reason is that there may be one less occupied band near the fermi level in one direction than another. I have check the references and found a method called state-tracking to avoid this. So here is my question, how does the wien2k code obtain the "SUM of EIGENVALUE" in lapw2 to avoid the problem mentioned above? Please give me some comments, thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/45d0609d/attachment.htm>
[Wien] sum of eigenvalue
Dear Prof. Peter Blaha, Thank you for your quick reply! I recheck the description of input file of lapw2 in UG and note the "efmod". But how to sum up eigenvalues at one single k-point in wien2k, can you give me some suggestions? On Fri, Dec 10, 2010 at 4:08 PM, Peter Blaha wrote: > No, state-tracking is not implemented. > > Summing up eigenvalues "by hand" is not that easy for a metal. > > You need to consider the different weights for different k-points, and > you need to consider that near EF some eigenvalues will not necessarily > have > occupation 0/1, but better "integration methods" like TETRA or TEMP(S) > ( and not the primitive "root-sampling" which you attempt) will > lead to partial occupations of those states. > > For sure, SO can change the occupation of some states and I don't see > anything "bad" by that. > > Am 10.12.2010 08:25, schrieb Bin Shao: > >> Dear all, >> >> According the force theorem method, we can calculate MAE by the following >> steps in wien2k: >> >> 1. nosoc-scf >> 2. x lapwso -up >> 3. x lapw2 -so -up/dn >> 4. add "SUM of EIGENVALUE" of spin-up and that of spin-dn >> 5. get the difference of the above value with different directions of >> magnetization >> >> >> But when I intend to find the MAE contribution from different k-points, I >> encountered some problems. I tried to sum the eigenvalues at some special >> k-point manually from the >> case.energysodn/up files and used the fermi energy to determine the >> occupied states. Next I sum the eigenvalue of this occupied states including >> spin-up and spin-down and then get >> the difference of this values with different directions. In some cases, >> the contribution to MAE at a k-points maybe very large and the reason is >> that there may be one less >> occupied band near the fermi level in one direction than another. I have >> check the references and found a method called state-tracking to avoid this. >> >> So here is my question, how does the wien2k code obtain the "SUM of >> EIGENVALUE" in lapw2 to avoid the problem mentioned above? Please give me >> some comments, thank you in advanced! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/bbf2837b/attachment.htm>
[Wien] sum of eigenvalue
Dear Prof. Peter Blaha, Thank you for your suggestion! I check the "help" file and find the "weight", the following is the eigenvalue at GAMMA point and the Fermi energy is 0.61087 Ry. BAND# 50 E= 0.60975 WEIGHT= 0.0090090 L= 00.00443 0.004 0.000 0.000 0.000 0.000 L= 10.0 0.000 0.000 0.000 0.000 0.000 PX: 0.0 0.000 0.000 0.000 0.000 0.000 PY: 0.0 0.000 0.000 0.000 0.000 0.000 PZ: 0.0 0.000 0.000 0.000 0.000 0.000 L= 20.00046 0.000 0.000 0.001 0.000 0.000 DZ2: 0.00046 0.000 0.000 0.001 0.000 0.000 DX2Y2: 0.0 0.000 0.000 0.000 0.000 0.000 DXY: 0.0 0.000 0.000 0.000 0.000 0.000 DXZ: 0.0 0.000 0.000 0.000 0.000 0.000 DYZ: 0.0 0.000 0.000 0.000 0.000 0.000 L= 30.0 0.000 0.000 0.000 0.000 0.000 L= 40.1 0.000 0.000 0.000 0.000 0.000 L= 50.0 0.000 0.000 0.000 0.000 0.000 L= 60.0 0.000 0.000 0.000 0.000 0.000 BAND# 51 E= 0.61232 WEIGHT= 0.0090090 L= 00.0 0.000 0.000 0.000 0.000 0.000 L= 10.0 0.000 0.000 0.000 0.000 0.000 PX: 0.0 0.000 0.000 0.000 0.000 0.000 PY: 0.0 0.000 0.000 0.000 0.000 0.000 PZ: 0.0 0.000 0.000 0.000 0.000 0.000 L= 20.00109 0.001 0.000 0.004-0.001-0.001 DZ2: 0.0 0.000 0.000 0.000 0.000 0.000 DX2Y2: 0.00108 0.001 0.000 0.004-0.001-0.001 DXY: 0.1 0.000 0.000 0.000 0.000 0.000 DXZ: 0.0 0.000 0.000 0.000 0.000 0.000 DYZ: 0.0 0.000 0.000 0.000 0.000 0.000 L= 30.0 0.000 0.000 0.000 0.000 0.000 L= 40.00010 0.000 0.000 0.000 0.000 0.000 L= 50.0 0.000 0.000 0.000 0.000 0.000 L= 60.0 0.000 0.000 0.000 0.000 0.000 BAND# 52 E= 0.62412 WEIGHT= 0.0090090 L= 00.0 0.000 0.000 0.000 0.000 0.000 L= 10.11412 0.114 0.000 0.000 0.000 0.000 PX: 0.0 0.000 0.000 0.000 0.000 0.000 PY: 0.0 0.000 0.000 0.000 0.000 0.000 PZ: 0.11412 0.114 0.000 0.000 0.000 0.000 L= 20.0 0.000 0.000 0.000 0.000 0.000 DZ2: 0.0 0.000 0.000 0.000 0.000 0.000 DX2Y2: 0.0 0.000 0.000 0.000 0.000 0.000 DXY: 0.0 0.000 0.000 0.000 0.000 0.000 DXZ: 0.0 0.000 0.000 0.000 0.000 0.000 DYZ: 0.0 0.000 0.000 0.000 0.000 0.000 L= 30.00069 0.001 0.000 0.000 0.000 0.000 L= 40.0 0.000 0.000 0.000 0.000 0.000 L= 50.0 0.000 0.000 0.000 0.000 0.000 L= 60.0 0.000 0.000 0.000 0.000 0.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.61087 It seems the "WEIGHT" keeps the same at different bands, or I find it in the wrong place? For a metal, or I just should add the second column from L=0 to L=6 and that is the weight of this band? The integration should be done for all the bands in the energy window at one k-point and the occupied state should not be judge from the Fermi level because of partial occupations. Am I right? On Fri, Dec 10, 2010 at 5:41 PM, Peter Blaha wrote: > The "weight" files as well as the "help" files (option -help) contain the > "integration weights" > for each k-point and eigenvalue. > > Am 10.12.2010 09:30, schrieb Bin Shao: > >> Dear Prof. Peter Blaha, >> >> Thank you for your quick reply! >> >> I recheck the description of input file of lapw2 in UG and note the >> "efmod". But how to sum up eigenvalues at one single k-point in wien2k, can >> you give me some suggestions? >> >> On Fri, Dec 10, 2010 at 4:08 PM, Peter Blaha < >> pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> >> wrote: >> >>No, state-tracking is not implemented. >> >>Summing up eigenvalues "by hand" is not that easy for a metal. >> >>You need to consider the different weights for different k-points, and >>you need to consider that near
[Wien] sum of eigenvalue
Thank you very much! I'll recheck my files. If I just give one single k-point in the case.klist, whether I would get "sum of eigenvalue" in the case.scf2 file after rerunning lapw2? On Fri, Dec 10, 2010 at 9:55 PM, Peter Blaha wrote: > No, the weights are not always constant for a given k-point, but they > could. > However, they can also change, can even be negative (TETRA with Bl?chl > corrections) and eigenvalues > above EF may have quite a large weight because of the integration. > > The sum of all weights should give the number of valence electrons. > > Eg. for a simple tic test I get: > > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.86727 > BAND# 1 E= -3.26258 WEIGHT= 0.0312500 > BAND# 2 E= -1.49651 WEIGHT= 0.0312500 > BAND# 3 E= -1.49651 WEIGHT= 0.0312500 > BAND# 4 E= -1.49651 WEIGHT= 0.0312500 > BAND# 5 E= -0.08469 WEIGHT= 0.0312500 > BAND# 6 E= 0.92224 WEIGHT= 0.0257860 above EF, but still large w > BAND# 7 E= 0.92224 WEIGHT= 0.0257860 > BAND# 8 E= 0.92224 WEIGHT= 0.0257860 > BAND# 9 E= 0.99313 WEIGHT=-0.651 negative w ! > BAND# 10 E= 0.99313 WEIGHT=-0.651 > BAND# 11 E= 0.99313 WEIGHT=-0.651 > BAND# 1 E= -3.25813 WEIGHT= 0.250 > BAND# 2 E= -1.52461 WEIGHT= 0.250 > BAND# 3 E= -1.49897 WEIGHT= 0.250 > BAND# 4 E= -1.49897 WEIGHT= 0.250 > BAND# 5 E= 0.02466 WEIGHT= 0.250 > BAND# 6 E= 0.64700 WEIGHT= 0.2504040 > BAND# 7 E= 0.72336 WEIGHT= 0.2535309 close to EF larger w than > below > BAND# 8 E= 0.72336 WEIGHT= 0.2535309 > BAND# 9 E= 1.01544 WEIGHT=-0.0008899 > BAND# 10 E= 1.01544 WEIGHT=-0.0008899 > BAND# 1 E= -3.25364 WEIGHT= 0.125 > BAND# 2 E= -1.55117 WEIGHT= 0.125 > BAND# 3 E= -1.50157 WEIGHT= 0.125 > BAND# 4 E= -1.50157 WEIGHT= 0.125 > BAND# 5 E= 0.20974 WEIGHT= 0.125 > BAND# 6 E= 0.39818 WEIGHT= 0.125 > BAND# 7 E= 0.62467 WEIGHT= 0.125 > BAND# 8 E= 0.62467 WEIGHT= 0.125 all w constant > BAND# 1 E= -3.25671 WEIGHT= 0.1875000 > BAND# 2 E= -1.52182 WEIGHT= 0.1875000 > BAND# 3 E= -1.50556 WEIGHT= 0.1875000 > BAND# 4 E= -1.50556 WEIGHT= 0.1875000 > BAND# 5 E= 0.03641 WEIGHT= 0.1875000 > BAND# 6 E= 0.58861 WEIGHT= 0.1879710 > BAND# 7 E= 0.80969 WEIGHT= 0.1865482 > BAND# 8 E= 0.83200 WEIGHT= 0.1019824 > BAND# 9 E= 0.83200 WEIGHT= 0.1019824 > BAND# 1 E= -3.25227 WEIGHT= 0.750 > BAND# 2 E= -1.54015 WEIGHT= 0.750 > BAND# 3 E= -1.51595 WEIGHT= 0.750 > BAND# 4 E= -1.50813 WEIGHT= 0.750 > BAND# 5 E= 0.13902 WEIGHT= 0.750 > BAND# 6 E= 0.52475 WEIGHT= 0.750 > BAND# 7 E= 0.63523 WEIGHT= 0.750 > BAND# 8 E= 0.71248 WEIGHT= 0.750 > BAND# 9 E= 0.98758 WEIGHT=-0.0075898 > BAND# 1 E= -3.25371 WEIGHT= 0.375 > BAND# 2 E= -1.53522 WEIGHT= 0.375 > BAND# 3 E= -1.51754 WEIGHT= 0.375 > BAND# 4 E= -1.50160 WEIGHT= 0.375 > BAND# 5 E= 0.13833 WEIGHT= 0.375 > BAND# 6 E= 0.51271 WEIGHT= 0.375 > BAND# 7 E= 0.64842 WEIGHT= 0.375 > BAND# 8 E= 0.65307 WEIGHT= 0.375 > BAND# 9 E= 1.04897 WEIGHT=-0.0022389 > BAND# 1 E= -3.25089 WEIGHT= 0.0937500 > BAND# 2 E= -1.54388 WEIGHT= 0.0937500 > BAND# 3 E= -1.51460 WEIGHT= 0.0937500 > BAND# 4 E= -1.51460 WEIGHT= 0.0937500 > BAND# 5 E= 0.08511 WEIGHT= 0.0937500 > BAND# 6 E= 0.60765 WEIGHT= 0.0937500 > BAND# 7 E= 0.72329 WEIGHT= 0.0937500 > BAND# 8 E= 0.86574 WEIGHT= 0.0492509 > BAND# 9 E= 0.86574 WEIGHT= 0.0492509 > BAND# 1 E= -3.25084 WEIGHT= 0.1875000 > BAND# 2 E= -1.52943 WEIGHT= 0.1875000 > BAND# 3 E= -1.52943 WEIGHT= 0.1875000 > BAND# 4 E= -1.51581 WEIGHT= 0.1875000 > BAND# 5 E= 0.13981 WEIGHT= 0.1875000 > BAND# 6 E= 0.61914 WEIGHT= 0.1875000 > BAND# 7 E= 0.61914 WEIGHT= 0.1875000 > BAND# 8 E= 0.64556 WEIGHT= 0.1875000 > BAND# 9 E= 1.09991 WEIGHT=-0.029 > BAND# 10 E= 1.09991 WEIGHT=-0.029 > > > > Am 10.12.2010 14:16, schrieb Bin Shao: > >> Dear Prof. Peter Blaha, >> >> Thank you for your suggestion! >> >> I check the "help" file and find the "weight", the following is the >> eigenvalue at GAMMA point and the Fermi energy is 0.61087 Ry. >> >> BAND# 50 E= 0.60975 WEIGHT= 0.0090090 >> L= 00.00443 0.004 0.000 0.000 0.000 0.000 >> L= 10.0 0.000 0.000 0.000 0.000 0.000 >> PX: 0.0 0.0
[Wien] sum of eigenvalue
Dear Prof. Peter Blaha, Thank you for your suggestion for summing up eigenvalues! But something still puzzle me. After soc, I find the eigenvalues in case.energyso or case.help_files of spin-up and spin-down keep the same value, while the values given in the last line of case.scf2_up/dn are different. Why? Please give me some comments, thank you in advanced! Best, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101216/82e41de9/attachment.htm>
[Wien] sum of eigenvalue
Dear Prof. Peter Blaha, Thank you for your reply! where to find the weight of spin-up and spin-dn? I compared "E" and "WEIGHT" of spin-up and spin-dn, but they keep the same values. Please give me some suggestions, thank you! On Thu, Dec 16, 2010 at 3:04 PM, Peter Blaha wrote: > SO mixes spin up and down, thus there are the same eigenvalues in the up/dn > files. > However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn > > Am 16.12.2010 04:00, schrieb Bin Shao: > >> Dear Prof. Peter Blaha, >> >> Thank you for your suggestion for summing up eigenvalues! >> >> But something still puzzle me. After soc, I find the eigenvalues in >> case.energyso or case.help_files of spin-up and spin-down keep the same >> value, while the values given >> in the last line of case.scf2_up/dn are different. Why? >> >> >> Please give me some comments, thank you in advanced! >> >> Best, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > - > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > - > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101216/3ba9e56e/attachment.htm>
[Wien] sum of eigenvalue
Thank you very much! On Thu, Dec 16, 2010 at 5:29 PM, Peter Blaha wrote: > In the case.norm* files > > Am 16.12.2010 08:16, schrieb Bin Shao: > >> Dear Prof. Peter Blaha, >> >> Thank you for your reply! >> >> >> where to find the weight of spin-up and spin-dn? I compared "E" and >> "WEIGHT" of spin-up and spin-dn, but they keep the same values. >> >> Please give me some suggestions, thank you! >> >> On Thu, Dec 16, 2010 at 3:04 PM, Peter Blaha < >> pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> >> wrote: >> >>SO mixes spin up and down, thus there are the same eigenvalues in the >> up/dn files. >>However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn >> >> >>Am 16.12.2010 04:00, schrieb Bin Shao: >> >>Dear Prof. Peter Blaha, >> >>Thank you for your suggestion for summing up eigenvalues! >> >>But something still puzzle me. After soc, I find the eigenvalues in >> case.energyso or case.help_files of spin-up and spin-down keep the same >> value, while the values given >>in the last line of case.scf2_up/dn are different. Why? >> >> >>Please give me some comments, thank you in advanced! >> >>Best, >> >>-- >>Bin Shao, Ph.D. Candidate >>College of Information Technical Science, Nankai University >>94 Weijin Rd. Nankai Dist. Tianjin 300071, China >>Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>> >> >> >> >>___ >>Wien mailing list >>Wien at zeus.theochem.tuwien.ac.at > Wien at zeus.theochem.tuwien.ac.at> >> >>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >>-- >>- >>Peter Blaha >>Inst. Materials Chemistry, TU Vienna >>Getreidemarkt 9, A-1060 Vienna, Austria >>Tel: +43-1-5880115671 >>Fax: +43-1-5880115698 >>email: pblaha at theochem.tuwien.ac.at > pblaha at theochem.tuwien.ac.at> >>- >> >>___ >>Wien mailing list >>Wien at zeus.theochem.tuwien.ac.at > Wien at zeus.theochem.tuwien.ac.at> >> >>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101216/07a2c582/attachment.htm>
[Wien] how to plot 3D fermi surface using XCrySDen
Dear all, I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions I save the data and start the following to prepare the data for Fermi surface plotting with XCrySDen (k points have been prepared without shift as required by XCrySDen) --- x lapw1 -p x lapwso -p x lapw2 -so -fermi -p so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But when the XCrySDen read the data, there came a error saying ERROR: while excuting exec ~/XCrySDen/bin/wn_readbakgen bakgen.def. So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101118/402b4a1a/attachment.htm>
[Wien] how to plot 3D fermi surface using XCrySDen
Dear Prof. Peter Blaha, Thank you for your reply! I will first test it without parallelization. Best regards, On Thu, Nov 18, 2010 at 11:18 PM, Peter Blaha wrote: > Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by > standard xcrysden. > > A quick test you could make is to > a) test it first without parallelization: > b) cp case.outputso case.output1 > can it now plot the FS ? > > If not, you need to download the source code and modify some > scripts/programs to > allow this. > > The relevant routines are probablyTcl/fs/wnFS.tcland > F/wn_readbands.f > > In the tcl script you can see that it will always use case.output1(up/dn), > but not case.outputso (creation of the def file). > > Then it executes the fortran programreadbands > and I'm not sure if this can read the outputso file properly. > You may need to adjust it. > > The error in wn_readbakgen is probaly a follow-up error (unless you do not > have > case.outputkgen). > > > Am 18.11.2010 03:03, schrieb Bin Shao: > >> Dear all, >> >> I intended to plot the fermi surface by using XCrySDen. First I searched >> the maillist and found some suggestions >> >> I save the data and start the following to prepare the data for Fermi >> surface plotting with XCrySDen (k points have been prepared without >> >> >> shift as >> required by XCrySDen) --- >> >> x lapw1 -p >> x lapwso -p >> x lapw2 -so -fermi -p >> >> so I ran the above command in cluster and put the files produced in >> parallel mode, such as case.klist and case.output*, into one sigle file and >> then transfer them to my PC. But >> when the XCrySDen read the data, there came a error saying >> >> ERROR: while excuting >> exec >> ~/XCrySDen/bin/wn_readbakgen bakgen.def. >> >> So if I use the XCrySDen without calling the wien2k command, which kind of >> data did the program need to plot fermi surface? >> >> Thank you in advanced! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.atWWW: > http://info.tuwien.ac.at/theochem/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101119/a79fd9ca/attachment.htm>
[Wien] The eigenvalues of special k-point after doing spin-orbita coupling
Dear all, I intend to calculate the MAE with the force theory and now I want to find the contribution of the special k-point to MAE. I can find the sum of occupied eigenvalues in bottom of the scf2dn/up files, but where to find the occupied eigenvalues of the special k-point after doing spin-orbit coupling? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101126/5de0e350/attachment.htm>
[Wien] local axis of PDOS
Dear all, As we know, the d-electron orbitals will split to eg and t2g in a octahedron structure. However, there will be a rotation between the local axis of the octahedron and the globe axis of the supercell in *.struct in some cases. In my opinion, the *.struct will give the projected DOS according to the globe axis, am i right? I wander how to get the projected DOS according to the local axis. Please give me some suggestions, thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110721/e2e1bb37/attachment.htm>
[Wien] hubbard Us on two orbitals at the same atom
Dear all, I intend to apply Us on two orbitals at the same atom, so how to set input files (case.inorb and case.indm) case.inorb - 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 L1 L2iatom nlorb, lorb 3 2 L1 L2iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM U1_L1_atom1 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 U2_L2_atom1 0.00 U1_L1_atom3 0.00 U J U2_L2_atom3 0.00 - case.indm - -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 2 L1 L2 index of 1st atom, number of L's, L1 3 2 L1 L2dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index -- am I right? Thank you in advanced! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110918/cd08f671/attachment.htm>
[Wien] lapwdm
Dear all, I intend to calculate the orbital moment of A atom in my system with LDA+U and spin-orbital coupling. First, I did a scf calculation with LDA+U, then I did a nos-scf calculation with soc. As the UG said that the orbital moment will be automatic printed in the case.scfdmup/dn. But I forgot to include A atom which I care about in case.indm. To get the orbital moment of A atom, I ran lapwdm -up/dn -so with the new input files case.indm. It seems the program only update the case.scfdmup. My question is whether the orbital moment of A in the new case.scfdmup is what I need. If not, which file? Thank you very much! Best -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/14cb8357/attachment.htm>
[Wien] lapwdm
Dear Stefaan, Thank you for your replying. Actually, I intend to calculate the magnetic anisotropy energy (mae) with force theorem, so I need to do non-scf soc calculation after the scf non-soc. At the same time, the LDA+U is needed for the system, but U is not applied to atom A. As a result, I did not include atom A in case.indmc at the scf-calculation step. However, at the nos-scf soc step, the orbital moment of atom A is also what I want. so my step is scf-calculation with LDA+U x lapwso -up -p -orb -c x lapw2 -up -p -so -c x lapw2 -dn -p -so -c x lapwdm -up -p -so -c x lapwdm -dn -p -so -c Am I right? Best, Bin On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > I intend to calculate the orbital moment of A atom in my system with >> LDA+U and spin-orbital coupling. First, I did a scf calculation with >> LDA+U, then I did a nos-scf calculation with soc. As the UG said that >> the orbital moment will be automatic printed in the case.scfdmup/dn. But >> I forgot to include A atom which I care about in case.indm. To get the >> orbital moment of A atom, I ran lapwdm -up/dn -so with the new input >> files case.indm. It seems the program only update the case.scfdmup. My >> question is whether the orbital moment of A in the new case.scfdmup is >> what I need. If not, which file? >> > > Indeed, case.scfdmup is the place to look. However, do you have a specific > reason why to do a non-selfconsistent spin-orbit calculation? If not, do it > selfconsistently (and use case.indmc and x lapwdm -c -up -so instead). > > Stefaan > __**_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/844745d1/attachment.htm>
[Wien] lapwdm
x lapwdm -up -p -so -c (add atom A to case.indmc) x lapwdm -dn -p -so -c On Wed, Oct 26, 2011 at 9:55 PM, Bin Shao wrote: > Dear Stefaan, > > Thank you for your replying. > > Actually, I intend to calculate the magnetic anisotropy energy (mae) with > force theorem, so I need to do non-scf soc calculation after the scf > non-soc. At the same time, the LDA+U is needed for the system, but U is not > applied to atom A. As a result, I did not include atom A in case.indmc at > the scf-calculation step. However, at the nos-scf soc step, the orbital > moment of atom A is also what I want. > > so my step is > > scf-calculation with LDA+U > x lapwso -up -p -orb -c > x lapw2 -up -p -so -c > x lapw2 -dn -p -so -c > x lapwdm -up -p -so -c > x lapwdm -dn -p -so -c > > Am I right? > > Best, > > Bin > > > On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier < > Stefaan.Cottenier at ugent.be> wrote: > >> >> I intend to calculate the orbital moment of A atom in my system with >>> LDA+U and spin-orbital coupling. First, I did a scf calculation with >>> LDA+U, then I did a nos-scf calculation with soc. As the UG said that >>> the orbital moment will be automatic printed in the case.scfdmup/dn. But >>> I forgot to include A atom which I care about in case.indm. To get the >>> orbital moment of A atom, I ran lapwdm -up/dn -so with the new input >>> files case.indm. It seems the program only update the case.scfdmup. My >>> question is whether the orbital moment of A in the new case.scfdmup is >>> what I need. If not, which file? >>> >> >> Indeed, case.scfdmup is the place to look. However, do you have a specific >> reason why to do a non-selfconsistent spin-orbit calculation? If not, do it >> selfconsistently (and use case.indmc and x lapwdm -c -up -so instead). >> >> Stefaan >> __________**_ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > > > -- > Bin Shao, Ph.D. Candidate > College of Information Technical Science, Nankai University > 94 Weijin Rd. Nankai Dist. Tianjin 300071, China > Email: bshao at mail.nankai.edu.cn > > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/c0f25dde/attachment.htm>
[Wien] .machines files and pbs system
Dear all, I use PBS system to submit jobs to a cluster with the K-point parallelization mode. I intend to do a nos-scf calculation (soc) after a scf calculation. In the scf calculation, the .machines files were created by the script in the wien2k website. Then, I copy the directory including the old .machines files of scf to a new directory to do the nonscf calculation with the same submitting script, just replacing the scf wien2k command with nonscf one. When I submit the new job, the pbs system shows that the new job run in the new nodes, but it actually run in the old nodes. The following is the script to submit jobs: # setting up local SCRATCH #setenv SCRATCH /tmp/$PBS_JOBID # creating .machines cat $PBS_NODEFILE > .machines_current set aa=`wc .machines_current` echo '#' > .machines # run lapw1/2 using k-point parallel set i=1 while ($i <= $aa[1]) echo -n '1:' >> .machines # head -$i .machines_current |tail -1 >> .machines set nn = `head -$i .machines_current |tail -1` echo $nn >> .machines # echo -n '1:' >> .machines # echo $nn >> .machines # rsh $nn mkdir -p $SCRATCH @ i++ end echo 'granularity:1' >>.machines echo 'extrafine:1' >>.machines # setup $delay and $sleepy setenv LAPW_DELAY 1 setenv LAPW_SLEEPY 1 # Wien2k command runsp_lapw -p -i 100 -ec 0.01 -NI (scf) - # Wien2k command x lapwso -up -p -c (nonscf) x lapw2 -up -p -so -c x lapw2 -dn -p -so -c So how can I submit the new job (nonscf) to a different nodes? Thank you in advanced. Any suggestion will be appreciated! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2008/42afae8c/attachment.htm>
[Wien] .machines files and pbs system
Dear Prof. Peter Blaha, Thank your for your reply! Best, On Wed, Nov 9, 2011 at 12:23 AM, Peter Blaha wrote: > The problem is the following: > > When doing a scf calculation (run_lapw -p), the > x lapw1 -p step will use the.machines file > for parallelization (usually created on the fly by the PBS job), > but at the same time it will create automatically a > .processes file, which will be used for parallelization > of the later steps of an scf (lapwso, lapw2). > > This scheme allows to modify the .machines file DURING a running > scf calculation. > > Thus what you have to do is modify your PBS script and create instead of > the .machines file the .processes file. > > Just examine an existing file, its content should be clear from that. > > Am 08.11.2011 12:07, schrieb Bin Shao: > >> Dear all, >> >> I use PBS system to submit jobs to a cluster with the K-point >> parallelization mode. I intend to do a nos-scf calculation (soc) after a >> scf calculation. In the scf >> calculation, the .machines files were created by the script in the wien2k >> website. Then, I copy the directory including the old .machines files of >> scf to a new directory to >> do the nonscf calculation with the same submitting script, just replacing >> the scf wien2k command with nonscf one. When I submit the new job, the pbs >> system shows that the >> new job run in the new nodes, but it actually run in the old nodes. >> >> The following is the script to submit jobs: >> >> # setting up local SCRATCH >> #setenv SCRATCH /tmp/$PBS_JOBID >> >> # creating .machines >> cat $PBS_NODEFILE > .machines_current >> set aa=`wc .machines_current` >> echo '#' > .machines >> >> # run lapw1/2 using k-point parallel >> set i=1 >> while ($i <= $aa[1]) >> echo -n '1:' >> .machines >> # head -$i .machines_current |tail -1 >> .machines >> set nn = `head -$i .machines_current |tail -1` >> echo $nn >> .machines >> # echo -n '1:' >> .machines >> # echo $nn >> .machines >> # rsh $nn mkdir -p $SCRATCH >> @ i++ >> end >> echo 'granularity:1' >>.machines >> echo 'extrafine:1' >>.machines >> >> # setup $delay and $sleepy >> setenv LAPW_DELAY 1 >> setenv LAPW_SLEEPY 1 >> >> # Wien2k command >> runsp_lapw -p -i 100 -ec 0.01 -NI (scf) >> --**--** >> - >> # Wien2k command >> x lapwso -up -p -c (nonscf) >> x lapw2 -up -p -so -c >> x lapw2 -dn -p -so -c >> >> So how can I submit the new job (nonscf) to a different nodes? >> >> Thank you in advanced. Any suggestion will be appreciated! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: bshao at mail.nankai.edu.cn <mailto:bshao at >> mail.nankai.edu.**cn >> > >> >> >> >> __**_ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > -- > --**--- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > --**--- > __**_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: bshao at mail.nankai.edu.cn -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2009/afdcf6ae/attachment.htm>
[Wien] How to set the occupation number in Wien2k?
Dear all, I want to calculate an excited state of Er ion and need to set the occupation number of f electron. Can we achieve it in Wien2k? Since the orbital occupations are expressed into a spherical harmonics basis, can we set them manually and do a constrained DFT calculation? any comments will be appreciated and thank you in advance, Best regards, Bin Shao -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] How to set the occupation number in Wien2k?
Dear Prof. P.Blaha, Thank you very much! Best, Bin Shao On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha wrote: > In an GGA+U calculation you can manipulate case.dmatup/dn and specify > occupations as you like. (Note, this will most likely also involve > off-diagonal elements because you need to form "real-spherical harmonics" > out of the complex dmats). > > Then runx orb -up/dn(producing case.vorbup/dn > > runsp -orbc > > makes a constraint calculations with fixed orbital potentials. However, > there is no guarantee that this leads then the the desired occupancy !! > All it does is: it will lower the potential of the occupied orbitals and > if this shift is large enough, it may work. > > after scf you can use > > x lapwdm -up/dn to create new case.damt (and check if this has the > desired occupation). Eventually afterwards you continue with > > runsp -orb > > to see if this configuration remains (meta-)stable or if the dmats change > back to something differently ... > > > Alternatively, you can treat 4f electrons as "core" with a specific number > of 4f electrons. I think there is some description by P.Novak on the web > for this. (I would not recommend this) > > > On 07/16/2015 09:55 AM, Bin Shao wrote: > >> Dear all, >> >> I want to calculate an excited state of Er ion and need to set the >> occupation number of f electron. Can we achieve it in Wien2k? Since the >> orbital occupations are expressed into a spherical harmonics basis, can >> we set them manually and do a constrained DFT calculation? >> >> any comments will be appreciated and thank you in advance, >> >> Best regards, >> >> Bin Shao >> >> -- >> Bin Shao >> Postdoc >> Department of Physics, Tsinghua University >> Beijing 100084, P. R. China >> Email: binshao1...@gmail.com <mailto:binshao1...@gmail.com> >> >> >> ___ >> 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 >> >> > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > ------ > ___ > 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 > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] How to set the occupation number in Wien2k?
7E-08 -1.25454263E-07 1.55945590E-08 -3.83747134E-08 1.02980616E-08 -2.52676732E-07 4.58406152E-07 -7.38149567E-05 2.11893162E-04 -1.40686856E-09 -6.27484363E-10 3.75010176E-08 5.40545717E-085.79413329E-01 0.E+00 -5.68524961E-08 2.64274454E-08 8.48249718E-04 8.02329527E-043.83747134E-08 -1.02980616E-08 -3.64139093E-07 3.51643524E-077.65780707E-05 -1.65560451E-04 -1.25454263E-07 -1.55945590E-08 -5.68524961E-08 -2.64274454E-08 5.79105531E-01 0.E+00 -- Best, Bin On Fri, Jul 17, 2015 at 8:41 PM, Bin Shao wrote: > Dear Prof. P.Blaha, > > Thank you very much! > > Best, > > Bin Shao > > On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha > wrote: > >> In an GGA+U calculation you can manipulate case.dmatup/dn and specify >> occupations as you like. (Note, this will most likely also involve >> off-diagonal elements because you need to form "real-spherical harmonics" >> out of the complex dmats). >> >> Then runx orb -up/dn(producing case.vorbup/dn >> >> runsp -orbc >> >> makes a constraint calculations with fixed orbital potentials. However, >> there is no guarantee that this leads then the the desired occupancy !! >> All it does is: it will lower the potential of the occupied orbitals and >> if this shift is large enough, it may work. >> >> after scf you can use >> >> x lapwdm -up/dn to create new case.damt (and check if this has the >> desired occupation). Eventually afterwards you continue with >> >> runsp -orb >> >> to see if this configuration remains (meta-)stable or if the dmats change >> back to something differently ... >> >> >> Alternatively, you can treat 4f electrons as "core" with a specific >> number of 4f electrons. I think there is some description by P.Novak on the >> web for this. (I would not recommend this) >> >> >> On 07/16/2015 09:55 AM, Bin Shao wrote: >> >>> Dear all, >>> >>> I want to calculate an excited state of Er ion and need to set the >>> occupation number of f electron. Can we achieve it in Wien2k? Since the >>> orbital occupations are expressed into a spherical harmonics basis, can >>> we set them manually and do a constrained DFT calculation? >>> >>> any comments will be appreciated and thank you in advance, >>> >>> Best regards, >>> >>> Bin Shao >>> >>> -- >>> Bin Shao >>> Postdoc >>> Department of Physics, Tsinghua University >>> Beijing 100084, P. R. China >>> Email: binshao1...@gmail.com <mailto:binshao1...@gmail.com> >>> >>> >>> ___ >>> 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 >>> >>> >> -- >> >> P.Blaha >> -- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> -- >> ___ >> 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 >> > > > > -- > Bin Shao > Postdoc > Department of Physics, Tsinghua University > Beijing 100084, P. R. China > Email: binshao1...@gmail.com > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] How to set the occupation number in Wien2k?
Dear Gavin Abo, Thank you so much! Best, Bin On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo wrote: > See below. > > I don't know the format of the dmat file, would you please explain it? > following is the context of a dmatup file. Thank you in advance! > > > The numbers on the following two lines are followed by their corresponding > labels of what they should be. > >13 atom density matrix > 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system > > > Refer to the previous post in the mailing list by Dr. Cottenier [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html > ]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix of > complex numbers, which is a 7x7 matrix as L=3 above. > > 5.76270339E-01 0.E+00 -8.66790974E-08 3.29043727E-08 > -2.24161752E-07 1.72347313E-075.58531331E-05 2.30086491E-04 > -5.37530708E-07 -7.01312031E-071.98862942E-09 -8.58493382E-09 > 5.78151009E-04 -3.74224657E-04 > -8.66790974E-08 -3.29043727E-085.76633315E-01 0.E+00 > 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07 > 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07 > -1.98862942E-09 8.58493382E-09 > -2.24161752E-07 -1.72347313E-075.57130017E-08 4.36780408E-08 > 5.77158509E-01 0.E+00 -6.12646581E-10 -1.11388230E-09 > -1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05 > -5.37530708E-07 -7.01312031E-07 > 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07 > -6.12646581E-10 1.11388230E-095.75297567E-01 0.E+00 > 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07 > -5.58531331E-05 -2.30086491E-04 > -5.37530708E-07 7.01312031E-075.90667580E-05 9.47502784E-05 > -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09 > 5.77158509E-01 0.E+00 -5.57130017E-08 4.36780408E-08 > -2.24161752E-07 1.72347313E-07 > 1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07 > -5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07 > -5.57130017E-08 -4.36780408E-085.76633315E-01 0.E+00 > 8.66790974E-08 -3.29043727E-08 > 5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09 > -5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04 > -2.24161752E-07 -1.72347313E-078.66790974E-08 3.29043727E-08 > 5.76270339E-01 0.E+00 > > > The lines below have the same format as above, but for atom 14. > > >14 atom density matrix > 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system > 5.76261515E-01 0.E+001.30110587E-07 -3.87381465E-08 > -2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04 > -5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09 > 5.56822811E-04 -3.92737053E-04 > 1.30110587E-07 3.87381465E-085.76667494E-01 0.E+00 > -7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07 > -4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07 > 6.72709049E-09 7.82570204E-09 > -2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08 > 5.77143274E-01 0.E+001.03693597E-08 1.14348564E-08 > -1.32001537E-07 9.39887986E-074.07689274E-05 -1.00478739E-04 > -5.32417957E-07 -6.82260781E-07 > -1.15173902E-04 3.27901601E-04 -1.16875692E-07 -1.48407965E-07 > 1.03693597E-08 -1.14348564E-085.75319573E-01 0.E+00 > -1.03693597E-08 -1.14348564E-08 -1.16875692E-07 1.48407965E-07 > 1.15173902E-04 3.27901601E-04 > -5.32417957E-07 6.82260781E-07 -4.07689274E-05 -1.00478739E-04 > -1.32001537E-07 -9.39887986E-07 -1.03693597E-08 1.14348564E-08 > 5.77143274E-01 0.E+007.75148059E-08 -4.53572943E-08 > -2.25277705E-07 1.75501792E-07 > -6.72709049E-09 7.82570204E-09 -4.68619014E-07 5.95991576E-07 > 4.07689274E-05 1.00478739E-04 -1.16875692E-07 -1.48407965E-07 > 7.75148059E-08 4.53572943E-085.76667494E-01 0.E+00 > -1.30110587E-07 3.87381465E-08 > 5.56822811E-04 3.92737053E-046.72709049E-09 -7.82570204E-09 > -5.32417957E-07 6.82260781E-071.15173902E-04 -3.27901601E-04 > -2.25277705E-07 -1.75501792E-07 -1.30110587E-07 -3.87381465E-08 > 5.76261515E-01 0.E+00 > > > _______ > 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 > > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] LDA+U and external magnetic field
Dear all, I intend to calculated the split of f-band in the external magnetic field. Normally, the Hubbard U should be applied to the f-orbital. So how to achieve LDA+U and the external magnetic field in a single scf calculation? Best, Bin -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] How to set the occupation number in Wien2k?
Dear Gavin Abo, Thank you for your reply. The previous post is very helpful. But I am confused about the occupation number in my dmat files. According to previous post, for atom 13 (Gd^3+ f7) the occupation numbers of m = 3 2 1 0 -1 -2 -3 orbital in majority spin are 5.76270339E-01, 5.76633315E-01, 5.77158509E-01, 5.75297567E-01, 5.77143274E-01, 5.76633315E-01 and 5.76270339E-01, respectively, which are not 1. And I checked the dmatdn files in which the occupation numbers are almost zero. Why the occupation numbers in majority spin are not equal to 1? Best, Bin On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao wrote: > Dear Gavin Abo, > > Thank you so much! > > Best, > > Bin > > On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo wrote: > >> See below. >> >> I don't know the format of the dmat file, would you please explain it? >> following is the context of a dmatup file. Thank you in advance! >> >> >> The numbers on the following two lines are followed by their >> corresponding labels of what they should be. >> >>13 atom density matrix >> 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal >> system >> >> >> Refer to the previous post in the mailing list by Dr. Cottenier [ >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html >> ]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix of >> complex numbers, which is a 7x7 matrix as L=3 above. >> >> 5.76270339E-01 0.E+00 -8.66790974E-08 3.29043727E-08 >> -2.24161752E-07 1.72347313E-075.58531331E-05 2.30086491E-04 >> -5.37530708E-07 -7.01312031E-071.98862942E-09 -8.58493382E-09 >> 5.78151009E-04 -3.74224657E-04 >> -8.66790974E-08 -3.29043727E-085.76633315E-01 0.E+00 >> 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07 >> 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07 >> -1.98862942E-09 8.58493382E-09 >> -2.24161752E-07 -1.72347313E-075.57130017E-08 4.36780408E-08 >> 5.77158509E-01 0.E+00 -6.12646581E-10 -1.11388230E-09 >> -1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05 >> -5.37530708E-07 -7.01312031E-07 >> 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07 >> -6.12646581E-10 1.11388230E-095.75297567E-01 0.E+00 >> 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07 >> -5.58531331E-05 -2.30086491E-04 >> -5.37530708E-07 7.01312031E-075.90667580E-05 9.47502784E-05 >> -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09 >> 5.77158509E-01 0.E+00 -5.57130017E-08 4.36780408E-08 >> -2.24161752E-07 1.72347313E-07 >> 1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07 >> -5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07 >> -5.57130017E-08 -4.36780408E-085.76633315E-01 0.E+00 >> 8.66790974E-08 -3.29043727E-08 >> 5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09 >> -5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04 >> -2.24161752E-07 -1.72347313E-078.66790974E-08 3.29043727E-08 >> 5.76270339E-01 0.E+00 >> >> >> The lines below have the same format as above, but for atom 14. >> >> >>14 atom density matrix >> 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal >> system >> 5.76261515E-01 0.E+001.30110587E-07 -3.87381465E-08 >> -2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04 >> -5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09 >> 5.56822811E-04 -3.92737053E-04 >> 1.30110587E-07 3.87381465E-085.76667494E-01 0.E+00 >> -7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07 >> -4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07 >> 6.72709049E-09 7.82570204E-09 >> -2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08 >> 5.77143274E-01 0.E+001.03693597E-08 1.14348564E-08 >> -1.32001537E-07 9.39887986E-074.07689274E-05 -1.00478739E-04 >> -5.32417957E-07 -6.82260781E-07 >> -1.15173902E-04 3.27901601E-04 -1.16875692E-07 -1.48407965E-07 >> 1.03693597E-08 -1.14348564E-085.75319573E-01 0.E+00 >> -1.03693597E-08 -1.14348564E-08 -1.16875692E-07 1.48407965E-07 >> 1.15173902E-04 3.27901601E-04 >> -5.32417957E-07 6.82260781E-07 -4.07689274E-05 -1.00478739E-04 >> -1.32001537E-07 -9.39887986E-07 -1.03693597E-08 1.14348564E-08 >> 5.77143274E-01 0.E+007.7514805
Re: [Wien] How to set the occupation number in Wien2k?
BTW, the spin-orbit coupling was included in the calculation. Best, Bin On Fri, Jul 31, 2015 at 4:20 PM, Bin Shao wrote: > Dear Gavin Abo, > > Thank you for your reply. The previous post is very helpful. > > But I am confused about the occupation number in my dmat files. According > to previous post, for atom 13 (Gd^3+ f7) the occupation numbers of m = 3 2 > 1 0 -1 -2 -3 orbital in majority spin are 5.76270339E-01, > 5.76633315E-01, 5.77158509E-01, 5.75297567E-01, 5.77143274E-01, > 5.76633315E-01 and 5.76270339E-01, respectively, which are not 1. And I > checked the dmatdn files in which the occupation numbers are almost zero. > Why the occupation numbers in majority spin are not equal to 1? > > Best, > > Bin > > On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao wrote: > >> Dear Gavin Abo, >> >> Thank you so much! >> >> Best, >> >> Bin >> >> On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo wrote: >> >>> See below. >>> >>> I don't know the format of the dmat file, would you please explain it? >>> following is the context of a dmatup file. Thank you in advance! >>> >>> >>> The numbers on the following two lines are followed by their >>> corresponding labels of what they should be. >>> >>>13 atom density matrix >>> 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal >>> system >>> >>> >>> Refer to the previous post in the mailing list by Dr. Cottenier [ >>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html >>> ]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix >>> of complex numbers, which is a 7x7 matrix as L=3 above. >>> >>> 5.76270339E-01 0.E+00 -8.66790974E-08 3.29043727E-08 >>> -2.24161752E-07 1.72347313E-075.58531331E-05 2.30086491E-04 >>> -5.37530708E-07 -7.01312031E-071.98862942E-09 -8.58493382E-09 >>> 5.78151009E-04 -3.74224657E-04 >>> -8.66790974E-08 -3.29043727E-085.76633315E-01 0.E+00 >>> 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07 >>> 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07 >>> -1.98862942E-09 8.58493382E-09 >>> -2.24161752E-07 -1.72347313E-075.57130017E-08 4.36780408E-08 >>> 5.77158509E-01 0.E+00 -6.12646581E-10 -1.11388230E-09 >>> -1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05 >>> -5.37530708E-07 -7.01312031E-07 >>> 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07 >>> -6.12646581E-10 1.11388230E-095.75297567E-01 0.E+00 >>> 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07 >>> -5.58531331E-05 -2.30086491E-04 >>> -5.37530708E-07 7.01312031E-075.90667580E-05 9.47502784E-05 >>> -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09 >>> 5.77158509E-01 0.E+00 -5.57130017E-08 4.36780408E-08 >>> -2.24161752E-07 1.72347313E-07 >>> 1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07 >>> -5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07 >>> -5.57130017E-08 -4.36780408E-085.76633315E-01 0.E+00 >>> 8.66790974E-08 -3.29043727E-08 >>> 5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09 >>> -5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04 >>> -2.24161752E-07 -1.72347313E-078.66790974E-08 3.29043727E-08 >>> 5.76270339E-01 0.E+00 >>> >>> >>> The lines below have the same format as above, but for atom 14. >>> >>> >>>14 atom density matrix >>> 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal >>> system >>> 5.76261515E-01 0.E+001.30110587E-07 -3.87381465E-08 >>> -2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04 >>> -5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09 >>> 5.56822811E-04 -3.92737053E-04 >>> 1.30110587E-07 3.87381465E-085.76667494E-01 0.E+00 >>> -7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07 >>> -4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07 >>> 6.72709049E-09 7.82570204E-09 >>> -2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08 >>> 5.77143274E-01 0.E+001.03693597E-08 1.14348564E-08 >>> -1.32001537E-07 9.39887986E-074.07689274E-05 -1.00478739E-04 &g
Re: [Wien] LDA+U and external magnetic field
Dear Gavin Abo, Thank you very much! Best, Bin On Sat, Aug 1, 2015 at 1:06 AM, Gavin Abo wrote: > If you are trying to combine the LDA+U (nmod = 1) and external magnetic > field (nmod = 3) option of orb, I believe that you still cannot do that > without hacking the code: > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05180.html > > http://wien.zeus.theochem.tuwien.ac.narkive.com/QtGeqKM4/lda-u-external-field > (or > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000970.html > ) > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-January/001820.html > > > On 7/31/2015 1:10 AM, Bin Shao wrote: > > Dear all, > > I intend to calculated the split of f-band in the external magnetic field. > Normally, the Hubbard U should be applied to the f-orbital. So how to > achieve LDA+U and the external magnetic field in a single scf calculation? > > Best, > > Bin > > -- > Bin Shao > Postdoc > Department of Physics, Tsinghua University > Beijing 100084, P. R. China > Email: binshao1...@gmail.com > > > ___ > 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 > > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] How to set the occupation number in Wien2k?
Dear Prof. Plaha, Thank you for your reply. The RMT of atom13 is 2.33 and the QTL013 in scf file is as following :QTL013: 0.9972 2.7662 0.1691 0.1000 0.9214 0.9214 0.9228 0.0309 0.0324 0.0324 0.0372 0.0372 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low the scfdmup file has been deleted. When I applied the external magnetic field H = 15 T, the occupation number in the dmatup file is almost 7. While that of H =4 T is the same as that without magnetic field, where the occupation number is almost 3.5. Best, Bin On Sun, Aug 2, 2015 at 1:52 PM, Peter Blaha wrote: > What is your 4f occupation in the corresponding > :QTL013 line in the scf file? Do you find there nearly 7 electrons ? > Also in the scfdmup file you should find a total 4f occupation and the > dmat in a more "readable" form. > These quantities and the trace of the dmats must agree. > > Is your RMT unphysically small ?? I'd expect Gd-RMTs of 2.2-2.5 bohr > > Am 31.07.2015 um 10:20 schrieb Bin Shao: > >> Dear Gavin Abo, >> >> Thank you for your reply. The previous post is very helpful. >> >> But I am confused about the occupation number in my dmat files. >> According to previous post, for atom 13 (Gd^3+ f7) the occupation >> numbers of m = 3 2 1 0 -1 -2 -3 orbital in majority spin are >> 5.76270339E-01, 5.76633315E-01, 5.77158509E-01, 5.75297567E-01, >> 5.77143274E-01, 5.76633315E-01 and 5.76270339E-01, respectively, which >> are not 1. And I checked the dmatdn files in which the occupation >> numbers are almost zero. Why the occupation numbers in majority spin are >> not equal to 1? >> >> Best, >> >> Bin >> >> On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao > <mailto:binshao1...@gmail.com>> wrote: >> >> Dear Gavin Abo, >> >> Thank you so much! >> >> Best, >> >> Bin >> >> On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo > <mailto:gs...@crimson.ua.edu>> wrote: >> >> See below. >> >> I don't know the format of the dmat file, would you please >>> explain it? following is the context of a dmatup file. Thank >>> you in advance! >>> >> >> The numbers on the following two lines are followed by their >> corresponding labels of what they should be. >> >>13 atom density matrix >>> 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global >>> orthogonal system >>> >> >> Refer to the previous post in the mailing list by Dr. Cottenier >> [ >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html >> ]. The numbers below should be for the (2*L+1)x(2*L+1) density >> matrix of complex numbers, which is a 7x7 matrix as L=3 above. >> >> 5.76270339E-01 0.E+00 -8.66790974E-08 3.29043727E-08 >>> -2.24161752E-07 1.72347313E-075.58531331E-05 >>> 2.30086491E-04 >>> -5.37530708E-07 -7.01312031E-071.98862942E-09 >>> -8.58493382E-09 >>> 5.78151009E-04 -3.74224657E-04 >>> -8.66790974E-08 -3.29043727E-085.76633315E-01 >>> 0.E+00 >>> 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 >>> 1.46047202E-07 >>> 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 >>> -5.95444548E-07 >>> -1.98862942E-09 8.58493382E-09 >>> -2.24161752E-07 -1.72347313E-075.57130017E-08 >>> 4.36780408E-08 >>> 5.77158509E-01 0.E+00 -6.12646581E-10 >>> -1.11388230E-09 >>> -1.47774878E-07 9.52462899E-07 -5.90667580E-05 >>> 9.47502784E-05 >>> -5.37530708E-07 -7.01312031E-07 >>> 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 >>> -1.46047202E-07 >>> -6.12646581E-10 1.11388230E-095.75297567E-01 >>> 0.E+00 >>> 6.12646581E-10 1.11388230E-09 -1.21969818E-07 >>> 1.46047202E-07 >>> -5.58531331E-05 -2.30086491E-04 >>> -5.37530708E-07 7.01312031E-075.90667580E-05 >>> 9.47502784E-05 >>> -1.47774878E-07 -9.52462899E-076.12646581E-10 >>> -1.11388230E-09 >>> 5.77158509E-01 0.E+00 -5.57130017E-08 >>> 4.36780408E-08 >>> -2.24161752E-07 1.72347313E-07 >>> 1.98862942E-09 8.58493382E-09 -4.68993581E-07 >>> 5.95444548E-07 >>> -5.90667580E-0
Re: [Wien] How to set the occupation number in Wien2k?
The qtl lines for spin up is :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388 0.0388 0.0436 0.0436 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low There is 7 f electrons. Why the occupation number in dmat files is less than 7 (about 4)? The calculation got a magnetic solution with 7 muB and the dmat was from a GGA+SOC. "I usually use the magnetic field only together with l=0." what's the meaning of l? the quantum number of angular moment? -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] How to set the occupation number in Wien2k?
Dear Laurence Marks Thank you for your reply! Best, Bin On Mon, Aug 3, 2015 at 8:58 AM, Laurence Marks wrote: > Laurence Marks -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] eigenvalues of a particular k-point
Dear all, I intend to get the eigenvalues of a particular k-point, so after the scf calculation, I used the command "x lapw2 -up/dn -soc -c -p -help_files" to get case.helpXXX. However, the case.helpXXX files I got just include the eigenvalues of the occupied states without the eigenvalues of unoccupied states. So how to output all the eigenvalues of all the states in the case.helpXXX? Best, Bin -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] eigenvalues of a particular k-point
Dear Prof. Blaha, Thank you for your reply. Best, Bin On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha wrote: > If you want to get the eigenvalues look at: > > case.output1(up/dn) or case.energy > > or with SO_ > > case.outputsoup or case.energysoup > > In k-parallel, the files have _X attached and you have to find your > k-point in the corresponding file. > > > If you want the character of each state (partial charges), use > > x lapw2 -so -up/dn -p -qtl > > case.outputup contains the partial charges of all eigenvalues. > > I don't think, you need the help files. > > > On 08/04/2015 09:22 AM, Bin Shao wrote: > >> Dear all, >> >> I intend to get the eigenvalues of a particular k-point, so after the >> scf calculation, I used the command "x lapw2 -up/dn -soc -c -p >> -help_files" to get case.helpXXX. >> >> However, the case.helpXXX files I got just include the eigenvalues of >> the occupied states without the eigenvalues of unoccupied states. So >> how to output all the eigenvalues of all the states in the case.helpXXX? >> >> Best, >> >> Bin >> >> -- >> Bin Shao >> Postdoc >> Department of Physics, Tsinghua University >> Beijing 100084, P. R. China >> Email: binshao1...@gmail.com <mailto:binshao1...@gmail.com> >> >> >> ___ >> 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 >> >> > -- > > P.Blaha > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > ------ > ___ > 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 > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] f orbital under an external magnetic field
Dear all, I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground state S=3/2, L=6, J=15/2) doping under an external magnetic field. I got the corresponding occupation of Er^3+ with 7 electrons in majority spin and 4 electrons in minority spin. With soc including, I got eigenvalues at Gamma point of the Er^3+ under the magnetic field from 4 Tesla to 45 Tesla. However, the picture indicates that the eigenvalues with the different magnetic fields almost keep the same as that of 4 T. Why? According to a simple estimation, the magnetic field of 45 T will introduce an energy shift about 10 meV, that would definitely be seen from the figure. Any comments will be appreciated. Thank you in advance! Best regards, Bin ___ 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] f orbital under an external magnetic field
Dear Martin Pieper， Thank you for your comments! Actually, I intend to demonstrate that the energy difference between the ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state (S=3/2; L=0; J=3/2) can be tuned by the external magnetic field, With the magnetic filed and the crystal field, the excited state splits into four states, |+3/2>, |+1/2>, |-1/2>, and |-3/2>. For the 45 Tesla magnetic field, the delta energy between the |+3/2> and |-3/2> is over 10 meV. Since we can not directly get the excited state in wien2k, even by forcing the occupation number, the calculation will still be trick. However, because the spin quantum number of the two states is the same (S=3/2), there is no spin flip from the ground state to the excited state. In this case, we can estimate the energy difference between the ground state and the excited state by calculating the energy difference between the occupied states of f electron in minority spin of the ground state and the unoccupied counterparts in minority spin of the ground state. The energy difference should become smaller with increasing the magnetic field, which can be attributed to the lower in energy of the |-3/2> state relative to the |+/-3/2> state with no magnetic field. Since the energy shift is in the magnitude of meV, we can not seen this shift from the dos calculation due to the smear of the dos. Since the f band is usually very local and the band is very flat, so I checked the eigenvalues of the 7 f-electron at the Gamma point and try to show the energy shift from the variations of the eigenvalues. However, the results show that there is only an energy shift from the 0 T to 4 T. When the magnetic filed is increasing, the eigenvalues are almost the same as that of 4 T. This most probably is the old problem of the energy zero in disguise. This may be the problem. But I have calculated all the energy differences between the 3 unoccupied and 4 occupied states of f electron in minority spin, the 12 (3*4) values are keep the same trend while the magnetic filed is varied and they are all flat. For the different f states, they get different J and the energy shifts (g_J*\mu_B*J*B) induced by the magnetic filed should be also different. So I am confused. It should be noted that the energy difference is independent to the energy zero. Best, Bin On Thu, Aug 6, 2015 at 7:23 PM, pieper wrote: > As an afterthought: > > This most probably is the old problem of the energy zero in disguise. The > Zeeman interaction you estimated and as accounted for in Wien2k is > basically g*\mu_B*S*B. It gives you the energy difference between a moment > pointing up and one pointing down. However, it has a vanishing trace, the > zero is at B=0 and the center stays there. > > Best regards, > > Martin Pieper > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > Am 06.08.2015 04:55, schrieb Bin Shao: > >> Dear all, >> >> I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground >> state S=3/2, L=6, J=15/2) doping under an external magnetic field. I >> got the corresponding occupation of Er^3+ with 7 electrons in majority >> spin and 4 electrons in minority spin. With soc including, I got >> eigenvalues at Gamma point of the Er^3+ under the magnetic field from >> 4 Tesla to 45 Tesla. However, the picture indicates that the >> eigenvalues with the different magnetic fields almost keep the same as >> that of 4 T. Why? According to a simple estimation, the magnetic field >> of 45 T will introduce an energy shift about 10 meV, that would >> definitely be seen from the figure. >> >> Any comments will be appreciated. Thank you in advance! >> >> Best regards, >> >> Bin >> >> >> ___ >> 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 > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] f orbital under an external magnetic field
Dear Martin Pieper, Thank you for your reply. Actually, the energy difference can be observed by the photoluminescence experiment. I want to make a demonstration for the experiment from first-principles calculation. May I just ask why you go for the energy and not for the magnetization or > the susceptibility? I don't know how to calculate the susceptibility of a material from first-principles calculation. According to the definition, it is a constant indicates the response of a material to an external magnetic field. I have got the magnetic moments for a give field, then how to get the susceptibility? Besides, I think the magnetic moments are almost the same as 4T when I changed the magnitude of the magnetic field. If there is some change of the crystal field ground state this should > show. Do you mean that the magnetic filed may be change the crystal field? I am not quite sure how to connect these two things, the magnetic field and crystal field. Best, Bin On Fri, Aug 7, 2015 at 6:35 AM, pieper wrote: > Dear Bin Shao, > > unfortunately I am travelling and won't be able to contribute during the > next days. I am looking forward to comments from people with experience in > calculations with rare earths. > > May I just ask why you go for the energy and not for the magnetization or > the susceptibility? If there is some change of the crystal field ground > state this should show. From your calculation you get the size of the > magnetic moments for a given field, from that you get a susceptibility. > From what you say something happens around 4 T. I cannot guess from the > information I have what, but I would expect it to show in the > susceptibility as well. > > Good luck with this interesting problem > > Martin Pieper > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > Am 06.08.2015 15:47, schrieb Bin Shao: > >> Dear Martin Pieper， >> >> Thank you for your comments! >> >> Actually, I intend to demonstrate that the energy difference between >> the ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state >> (S=3/2; L=0; J=3/2) can be tuned by the external magnetic field, With >> the magnetic filed and the crystal field, the excited state splits >> into four states, |+3/2>, |+1/2>, |-1/2>, and |-3/2>. For the 45 Tesla >> magnetic field, the delta energy between the |+3/2> and |-3/2> is over >> 10 meV. Since we can not directly get the excited state in wien2k, >> even by forcing the occupation number, the calculation will still be >> trick. >> >> However, because the spin quantum number of the two states is the same >> (S=3/2), there is no spin flip from the ground state to the excited >> state. In this case, we can estimate the energy difference between the >> ground state and the excited state by calculating the energy >> difference between the occupied states of f electron in minority spin >> of the ground state and the unoccupied counterparts in minority spin >> of the ground state. The energy difference should become smaller with >> increasing the magnetic field, which can be attributed to the lower in >> energy of the |-3/2> state relative to the |+/-3/2> state with no >> magnetic field. >> >> Since the energy shift is in the magnitude of meV, we can not seen >> this shift from the dos calculation due to the smear of the dos. Since >> the f band is usually very local and the band is very flat, so I >> checked the eigenvalues of the 7 f-electron at the Gamma point and try >> to show the energy shift from the variations of the eigenvalues. >> However, the results show that there is only an energy shift from the >> 0 T to 4 T. When the magnetic filed is increasing, the eigenvalues are >> almost the same as that of 4 T. >> >> This most probably is the old problem of the energy zero in >>> disguise. >>> >> >> This may be the problem. But I have calculated all the energy >> differences between the 3 unoccupied and 4 occupied states of f >> electron in minority spin, the 12 (3*4) values are keep the same trend >> while the magnetic filed is varied and they are all flat. For the >> different f states, they get different J and the energy shifts >> (g_J*mu_B*J*B) induced by the magnetic filed should be also different. >> So I am confused. It should be noted that the energy difference is >> independent to the energy zero. >> >> Best, >> >> Bin >> >> On Thu, Aug 6, 2015 at 7:23 PM, pieper >> wrote: >> >> As an afterthough
Re: [Wien] f orbital under an external magnetic field
Dear Prof. Plaha, Thank you for the paper! Best, Bin On Mon, Aug 24, 2015 at 2:00 PM, Peter Blaha wrote: > Von: nov...@fzu.cz > Datum: 07.08.2015 09:30 > > Dear Bin Shao, > > we routinely calculate rare-earth magnetism in oxides and fluorides using > combination of WIEN2k, Wannier90 and atomic-like program. Attached is our > latest paper submitted to J. Rare Earth on RE Kramers ions in garnets. > comment by P.Blaha: > paper too big for the mailing list ! You can find the paper at > http://www.wien2k.at/reg_user/unsupported/ at the "CFP" section. > # > The method can also be applied to RE intermetalics, though there we have > much less experience. Let me know if you are interested. > > Pavel > > > Dear Martin Pieper, > > > > Thank you for your reply. > > > > Actually, the energy difference can be observed by the photoluminescence > > experiment. I want to make a demonstration for the experiment from > > first-principles calculation. > > > > May I just ask why you go for the energy and not for the magnetization or > >> the susceptibility? > > > > > > I don't know how to calculate the susceptibility of a material from > > first-principles calculation. According to the definition, it is a > > constant > > indicates the response of a material to an external magnetic field. I > have > > got the magnetic moments for a give field, then how to get the > > susceptibility? Besides, I think the magnetic moments are almost the same > > as 4T when I changed the magnitude of the magnetic field. > > > > If there is some change of the crystal field ground state this should > >> show. > > > > > > Do you mean that the magnetic filed may be change the crystal field? I am > > not quite sure how to connect these two things, the magnetic field and > > crystal field. > > > > Best, > > > > Bin > > > > -- > ___ > 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 > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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] the sequence of doing +U and SOC in a GGA+U+SOC calculation
Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results with different sequence of doing +U and SOC were different, i.e., if you first do +U calculation and then +SOC, the result is different from that of first doing SOC and then +U. Shouldn't that be the same? What is the right way to do GGA+U+SOC calculation? Best, Bin Shao ___ 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
