[Wien] Calculation spin-orbit coupling with two different approach gives different results
Dear Prof. Blaha and wien2k users, I use wien2k version WIEN2k_14.1. Recently I did spin-orbit coupling calculation under GGA+U+SOC approximation with two different approaches- one starting from collinear ground state and another starting from scratch (random wavefunction). Two approaches give me completely different results -metal and insulator. Please tell me which approach should I accept as solution. I look forward to get reply. Thanking you, Santu Baidya University of Duisburg-Essen Duisburg ___ 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] Calculation spin-orbit coupling with two different approach gives different results
Dear Prof. Blaha, Thank you very much for you reply on this. Actually I did relax the structure under GGA+U approximation. Then took two approaches. In one case I did SCF calculation under GGA+U with relaxed structure and added SOC afterthat. In other case I took relaxed structure and did GGA+U+SOC calculation. Which gave me two different electronic structure for the same relaxed structure. So I have to take lowest energy structure. Thanking you and regards, Santu Baidya On 23 November 2015 at 18:58, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > It is well know that GGA+U calculations can end up in different states > (see previous posts). > > If you have used the same parameters, you should use the total energies of > the two calculations and the one with lower energy should be the better one > (but not necessarily the best !) > > In any case, I always recommend: > > First do a standard GGA calculation (also check forces, if they are small). > Then add SO and do a GGA+SO calculation (if you really have heavy > elements?) > x lapwdm -up -so to generate density matrices > > and finally add the "U" and do GGA+so+U > > There is, however, no guarantee that you find the lowest energy ground > state ! Sometimes it is good to start with a smaller U-value than > anticipated. > Sometimes you may do a structure relaxation at the GGA-level and use this > structure, > or a structure relaxation at GGA+U (no SO). > > If SO is not a major effect, I'd first do everything without SO. > > --- > From these advices you can see that there is not a unique and save way, > which works in all cases. > > > > On 11/23/2015 12:10 PM, Santu Baidya wrote: > >> Dear Prof. Blaha and wien2k users, >> >> I use wien2k version WIEN2k_14.1. Recently I did spin-orbit >> coupling calculation under GGA+U+SOC approximation with two different >> approaches- one starting from collinear ground state and another >> starting from scratch (random wavefunction). Two approaches give me >> completely different results -metal and insulator. >> >> Please tell me which approach should I accept as solution. >> >> I look forward to get reply. >> >> Thanking you, >> >> Santu Baidya >> University of Duisburg-Essen >> Duisburg >> >> >> >> >> ___ >> 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 > ___ 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] Calculation spin-orbit coupling with two different approach gives different results
Dear Prof. Laurence Marks, Thank you very much for your suggestion. I just checked "grep :MVORD ". It gives :MVORD NDM 150 L1 2.800091E-06 % 5.2649E-02 when started from collinear ground state. Same estimate "grep :MVORD " gives :MVORD NDM 150 L1 1.028089E-05 % 1.3122E-01 when started from scratch. So for both cases :MVORD is less than 1% ? Please enlighten this little more. Thanking you and with regards, Santu Baidya On 23 November 2015 at 19:31, Laurence Marks <l-ma...@northwestern.edu> wrote: > Let me add one small thing to what Peter said. Be careful to check that > you truly have a converged density. It is possible for the scf iterations > to converge to a trap where the density (:DIS etc) is converged but the > orbital terms (:MVORD) are not self-consistent. I would estimate that for a > self-consistent orbital potential :MVORD should be less than 1%. It can be > necessary to take some measures to climb out of local traps like this, for > instance by doing "echo 0.1 > .pratt" to force a Pratt step to be included. > This can be important when -so is included, and in a few cases when it is > not. > > On Mon, Nov 23, 2015 at 7:45 AM, Santu Baidya <santubaidya2...@gmail.com> > wrote: > >> Dear Prof. Blaha, >> >> Thank you very much for you reply on this. Actually I did relax the >> structure under GGA+U approximation. Then took two approaches. In one case >> I did SCF calculation under GGA+U with relaxed structure and added SOC >> afterthat. In other case I took relaxed structure and did GGA+U+SOC >> calculation. >> Which gave me two different electronic structure for the same relaxed >> structure. >> >> So I have to take lowest energy structure. >> >> Thanking you and regards, >> >> Santu Baidya >> >> >> >> >> >> On 23 November 2015 at 18:58, Peter Blaha <pbl...@theochem.tuwien.ac.at> >> wrote: >> >>> It is well know that GGA+U calculations can end up in different states >>> (see previous posts). >>> >>> If you have used the same parameters, you should use the total energies >>> of the two calculations and the one with lower energy should be the better >>> one (but not necessarily the best !) >>> >>> In any case, I always recommend: >>> >>> First do a standard GGA calculation (also check forces, if they are >>> small). >>> Then add SO and do a GGA+SO calculation (if you really have heavy >>> elements?) >>> x lapwdm -up -so to generate density matrices >>> >>> and finally add the "U" and do GGA+so+U >>> >>> There is, however, no guarantee that you find the lowest energy ground >>> state ! Sometimes it is good to start with a smaller U-value than >>> anticipated. >>> Sometimes you may do a structure relaxation at the GGA-level and use >>> this structure, >>> or a structure relaxation at GGA+U (no SO). >>> >>> If SO is not a major effect, I'd first do everything without SO. >>> >>> --- >>> From these advices you can see that there is not a unique and save way, >>> which works in all cases. >>> >>> >>> >>> On 11/23/2015 12:10 PM, Santu Baidya wrote: >>> >>>> Dear Prof. Blaha and wien2k users, >>>> >>>> I use wien2k version WIEN2k_14.1. Recently I did spin-orbit >>>> coupling calculation under GGA+U+SOC approximation with two different >>>> approaches- one starting from collinear ground state and another >>>> starting from scratch (random wavefunction). Two approaches give me >>>> completely different results -metal and insulator. >>>> >>>> Please tell me which approach should I accept as solution. >>>> >>>> I look forward to get reply. >>>> >>>> Thanking you, >>>> >>>> Santu Baidya >>>> University of Duisburg-Essen >>>> Duisburg >>>> >>>> >>>> >>>> >>>> ___ >>>> 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 >>> >>> ---
Re: [Wien] Calculation spin-orbit coupling with two different approach gives different results
Dear Prof. Laurence Marks, Thank you very much for your reply. So at the end I would like to ask you that in my cases :MVORD are less than 1%. So I have to choose lowest energy case. Thanking you and with regards, Santu Baidya On 23 November 2015 at 20:33, Laurence Marks <l-ma...@northwestern.edu> wrote: > With those values of :MVORD you are "OK", it is self-consistent. As my > email said large percentage values are an indication of convergence to a > trap. > > On Mon, Nov 23, 2015 at 8:26 AM, Santu Baidya <santubaidya2...@gmail.com> > wrote: > >> Dear Prof. Laurence Marks, >> >> Thank you very much for your suggestion. I just checked "grep :MVORD >> ". It gives >> >> :MVORD NDM 150 L1 2.800091E-06 % 5.2649E-02 when started from >> collinear ground state. >> >> Same estimate "grep :MVORD " gives >> >> :MVORD NDM 150 L1 1.028089E-05 % 1.3122E-01 when started from >> scratch. >> >> So for both cases :MVORD is less than 1% ? >> >> Please enlighten this little more. >> >> >> >> Thanking you and with regards, >> >> Santu Baidya >> >> >> >> >> >> >> >> >> >> >> >> >> >> On 23 November 2015 at 19:31, Laurence Marks <l-ma...@northwestern.edu> >> wrote: >> >>> Let me add one small thing to what Peter said. Be careful to check that >>> you truly have a converged density. It is possible for the scf iterations >>> to converge to a trap where the density (:DIS etc) is converged but the >>> orbital terms (:MVORD) are not self-consistent. I would estimate that for a >>> self-consistent orbital potential :MVORD should be less than 1%. It can be >>> necessary to take some measures to climb out of local traps like this, for >>> instance by doing "echo 0.1 > .pratt" to force a Pratt step to be included. >>> This can be important when -so is included, and in a few cases when it is >>> not. >>> >>> On Mon, Nov 23, 2015 at 7:45 AM, Santu Baidya <santubaidya2...@gmail.com >>> > wrote: >>> >>>> Dear Prof. Blaha, >>>> >>>> Thank you very much for you reply on this. Actually I did relax the >>>> structure under GGA+U approximation. Then took two approaches. In one case >>>> I did SCF calculation under GGA+U with relaxed structure and added SOC >>>> afterthat. In other case I took relaxed structure and did GGA+U+SOC >>>> calculation. >>>> Which gave me two different electronic structure for the same relaxed >>>> structure. >>>> >>>> So I have to take lowest energy structure. >>>> >>>> Thanking you and regards, >>>> >>>> Santu Baidya >>>> >>>> >>>> >>>> >>>> >>>> On 23 November 2015 at 18:58, Peter Blaha <pbl...@theochem.tuwien.ac.at >>>> > wrote: >>>> >>>>> It is well know that GGA+U calculations can end up in different states >>>>> (see previous posts). >>>>> >>>>> If you have used the same parameters, you should use the total >>>>> energies of the two calculations and the one with lower energy should be >>>>> the better one (but not necessarily the best !) >>>>> >>>>> In any case, I always recommend: >>>>> >>>>> First do a standard GGA calculation (also check forces, if they are >>>>> small). >>>>> Then add SO and do a GGA+SO calculation (if you really have heavy >>>>> elements?) >>>>> x lapwdm -up -so to generate density matrices >>>>> >>>>> and finally add the "U" and do GGA+so+U >>>>> >>>>> There is, however, no guarantee that you find the lowest energy ground >>>>> state ! Sometimes it is good to start with a smaller U-value than >>>>> anticipated. >>>>> Sometimes you may do a structure relaxation at the GGA-level and use >>>>> this structure, >>>>> or a structure relaxation at GGA+U (no SO). >>>>> >>>>> If SO is not a major effect, I'd first do everything without SO. >>>>> >>>>> --- >>>>> From these advices you can see that there is not a unique and save >>>>> way, which works in all cases. >>>>> >>>>> &
[Wien] XMCD does not give correct order of photon energy for O K edge
Dear Prof. Blaha and Wien2k users, I am using wien2k version WIEN2K_14.1 (Release 8/9/2014) for calculating XMCD of O-K edge of a simple bulk CoO. I found after plotting XMCD spectra that it does not show Photon energy range ~ 500 eV which should be for O K edge. However I am getting very small energy range ~5-20 eV. When I calculated for Co L23 edge I did get photon energy of the ~ 770 eV which should be. Is there anything special changes have to made for K edge spectra? I would like to request if anybody can tell me what is the probable reason for this discrepancy. Thanking you , Santu Baidya University of Duisburg Germany ___ 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] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha and wien2k users,
I already wrote in my previous mails regarding optic
problem is solved. Now optic is running and without xmcd option it gives me
Re and Im matrix elements in case.symmat* . However, optic program
somehow is not reading the XMCD line and not writing case.symmatup and
case.summatdn when I used the line XMCD 1 L23. Here is the case.inop
file
-
9 1
-6.0 5.2 84
XMCD 1 L23
2
1
7
--
Program ran well as you can see.
emin,emax,nbvalmax -6.005.20
999
XMCD selected for atom 1 L23
LSO= T
OPTIC END
13.284u 0.128s 0:13.60 98.5% 0+0k 0+2632io 0pf+0w
---
I would like to ask if anybody knows whether I need to change somewhere in
the program so that it reads XMCD line in case.inop and writes output to
case.symmatup/dn.
Thanks in advance.
Santu Baidya
On 18 May 2015 at 19:36, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
I have changed the docu in the UG and do not recommend anymore usage of
runsp -e lcore.
Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2
-so -fermi -up/dn and lcore -up/dn is specified.
On 05/18/2015 03:28 PM, Gavin Abo wrote:
In the runsp_lapw script of WIEN2k 14.2, there is:
lcore:
...
total_execlcore -up #line 738
...
total_execlcore -dn #line 742
Since total_exec calls teststop when lcore -up finishes, I think it
never continues with lcore -dn. Any ideas on how to best fix it so
that x lcore -dn does not have to be executed manually?
On 5/18/2015 5:50 AM, Peter Blaha wrote:
If you look into your own log file, you can see that
(runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore
Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c
Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c
Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c
Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so
Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so
Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so
Fri May 15 10:01:39 CEST 2015 (x) lcore -up
Fri May 15 10:02:08 CEST 2015 (x) kgen -so
runs lcore only for -up
so execute:
x lcore -dn
On 05/18/2015 09:42 AM, Santu Baidya wrote:
Dear Prof. Blaha,
Thank you for your suggestions. I just checked with IPRINT=1 in
case.inc and run the command :
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore
I see only case.corewfup is written like:
5 core states for this atom
CORE STATES = 1S CORE ENERGY= -556.944185523 Ry
1.566175859332E-02 1.587299056058E-02 1.608706725090E-02
1.630402685993E-02
1.652390809300E-02 1.674675007382E-02 1.697259231350E-02
1.720147549682E-02
1.743344019798E-02 1.766852787682E-02 1.790678041154E-02
1.814824025932E-02
1.839295044917E-02 1.864095457937E-02 1.889229682973E-02
1.914702196809E-02
1.940517535835E-02 1.966680296810E-02 1.993195137666E-02
2.020066778307E-02
2.04731416E-02 2.074899653284E-02 2.102870644637E-02
2.131217951484E-02
so on.
But in case.corewfdn there is no such information, only written
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic
...it shows the error
forrtl: severe (64): input conversion error, unit 36, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn
Image PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 10693
As if it can not read case.corewfdn. Is there anything that I should do
to case.inc for up and down separately though I see only one case.inc
and case.inc_st files. There is a case.incup file with no data.
Thanking you ,
Santu Baidya
Re: [Wien] Is EMCD calculation possible using Wien2k ?
Dear Dr. Gavin Abo, Thanks for this information. With regards, Santu Baidya On 25 May 2015 at 22:26, Gavin Abo gs...@crimson.ua.edu wrote: EMCD calculations have been done using WIEN2k [1, 2]. [1] http://arxiv.org/abs/0704.1407v1 [2] http://www.chiraltem.physics.at/Workshop2_Rusz.pdf On 5/25/2015 1:53 AM, Santu Baidya wrote: Dear Prof. Blaha and wien2k users, In userguide and in forum it is described that optic program can be used for XMCD calculation. Could anyone please tell me if EMCD calculation is possible in wien2k. The only difference between XMCD and EMCD is instead of x-ray in XMCD we need to use electron in EMCD. As it is possible to get EELS from telnes3 program. Can it be used for EMCD spectra determination using wien2k. Thanking you . Santu Baidya ___ 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
[Wien] Is EMCD calculation possible using Wien2k ?
Dear Prof. Blaha and wien2k users, In userguide and in forum it is described that optic program can be used for XMCD calculation. Could anyone please tell me if EMCD calculation is possible in wien2k. The only difference between XMCD and EMCD is instead of x-ray in XMCD we need to use electron in EMCD. As it is possible to get EELS from telnes3 program. Can it be used for EMCD spectra determination using wien2k. Thanking you . Santu Baidya ___ 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] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha,
Thank you very much Prof. now it works. I did manually x lcore -dn and
now optic run.
Thank you very much for your help.
Thanking you and with regards,
Santu Baidya
On 18 May 2015 at 17:20, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
If you look into your own log file, you can see that
(runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore
Fri May 15 09:57:51 CEST 2015 (x) lapw1 -up -c
Fri May 15 09:58:48 CEST 2015 (x) lapw1 -dn -c
Fri May 15 09:59:47 CEST 2015 (x) lapwso -up -orb -c
Fri May 15 10:00:37 CEST 2015 (x) lapw2 -up -c -so
Fri May 15 10:01:05 CEST 2015 (x) lapw2 -dn -c -so
Fri May 15 10:01:35 CEST 2015 (x) lapwdm -up -c -so
Fri May 15 10:01:39 CEST 2015 (x) lcore -up
Fri May 15 10:02:08 CEST 2015 (x) kgen -so
runs lcore only for -up
so execute:
x lcore -dn
On 05/18/2015 09:42 AM, Santu Baidya wrote:
Dear Prof. Blaha,
Thank you for your suggestions. I just checked with IPRINT=1 in
case.inc and run the command :
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore
I see only case.corewfup is written like:
5 core states for this atom
CORE STATES = 1S CORE ENERGY= -556.944185523 Ry
1.566175859332E-02 1.587299056058E-02 1.608706725090E-02
1.630402685993E-02
1.652390809300E-02 1.674675007382E-02 1.697259231350E-02
1.720147549682E-02
1.743344019798E-02 1.766852787682E-02 1.790678041154E-02
1.814824025932E-02
1.839295044917E-02 1.864095457937E-02 1.889229682973E-02
1.914702196809E-02
1.940517535835E-02 1.966680296810E-02 1.993195137666E-02
2.020066778307E-02
2.04731416E-02 2.074899653284E-02 2.102870644637E-02
2.131217951484E-02
so on.
But in case.corewfdn there is no such information, only written
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic
...it shows the error
forrtl: severe (64): input conversion error, unit 36, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn
Image PCRoutineLineSource
opticc 004E9ABD Unknown Unknown
Unknown
opticc 004E85C5 Unknown Unknown
Unknown
opticc 00492599 Unknown Unknown
Unknown
opticc 00451DCA Unknown Unknown
Unknown
opticc 004515C0 Unknown Unknown
Unknown
opticc 0047126B Unknown Unknown
Unknown
opticc 0046E60E Unknown Unknown
Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__460
opmain.f
opticc 004036AC Unknown Unknown
Unknown
libc.so.6 2B34A030CC36 Unknown Unknown
Unknown
opticc 00403589 Unknown Unknown
Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 10693
As if it can not read case.corewfdn. Is there anything that I should do
to case.inc for up and down separately though I see only one case.inc
and case.inc_st files. There is a case.incup file with no data.
Thanking you ,
Santu Baidya
On 18 May 2015 at 12:33, Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at wrote:
Did you set IPRINT=1 in case.inc (and rerun lcore) ??
Check the content of the file CoO.corewfup
---
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup
--
P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300
FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
mailto: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 mailto:
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
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha,
Thank you for your suggestions. I just checked with IPRINT=1 in case.inc
and run the command :
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore
I see only case.corewfup is written like:
5 core states for this atom
CORE STATES = 1S CORE ENERGY= -556.944185523 Ry
1.566175859332E-02 1.587299056058E-02 1.608706725090E-02
1.630402685993E-02
1.652390809300E-02 1.674675007382E-02 1.697259231350E-02
1.720147549682E-02
1.743344019798E-02 1.766852787682E-02 1.790678041154E-02
1.814824025932E-02
1.839295044917E-02 1.864095457937E-02 1.889229682973E-02
1.914702196809E-02
1.940517535835E-02 1.966680296810E-02 1.993195137666E-02
2.020066778307E-02
2.04731416E-02 2.074899653284E-02 2.102870644637E-02
2.131217951484E-02
so on.
But in case.corewfdn there is no such information, only written
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it
shows the error
forrtl: severe (64): input conversion error, unit 36, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn
Image PCRoutineLineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 10693
As if it can not read case.corewfdn. Is there anything that I should do to
case.inc for up and down separately though I see only one case.inc and
case.inc_st files. There is a case.incup file with no data.
Thanking you ,
Santu Baidya
On 18 May 2015 at 12:33, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
Did you set IPRINT=1 in case.inc (and rerun lcore) ??
Check the content of the file CoO.corewfup
---
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup
--
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
--
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Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
Thank you for your suggestions. As you see from my previous
mail I first did GGA+U+SO calculation for XMCD of Co L23 edge.
It did not work and I moved to GGA+U cal.
I first did scf calculation under GGA+U+SO. then ran these commands as i
see from forum.
a) runsp -so -dm -orb -c -s lapw1 -e lcore
b) x kgen -so (for dense grid)
c) x lapw1 -up/dn -orb -p(for eigenvalues)
d) Edit case.inop with xtra line XMCD 1 L23 as it is first atom
e) x optic -so -up
Then the problem comes with error...
running OPTIC in parallel mode
[1] 24537
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup
Image PCRoutineLineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2AF40916AC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 24543
OPTIC - ERROR
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.036u 0.024s 0:05.26 0.9% 0+0k 0+1016io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def
failed
That is why I moved to normal GGA+U calculation and got again problem in
optic and posted in forum.
I would like to mention here when I did not add line XMCD 1 L23 in
case.inop optic program ran without any problem.
So please suggest me to know the problem here and solve it.
Thankin you,
Santu Baidya
On 15 May 2015 at 11:59, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for
calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated
case.struct file. The did normal
GGA+U spin polarized calculation using runsp_lapw -orb -p.
Then I ran few commands as mentioned in userguide and wien2k forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line XMCD 1 L23
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it crashes with
error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def
failed
After looking into other such error in wen2k forum I do not find its
solution which led me to report it in the forum and asking for solution if
known. My system has only 8
atoms which is not big. So why should it crash
Even I tried in GGA+U+SO calculation I got same problem which led me to
do normal GGA+U calculation for trial. But it gives me same optic crash.
I would like to request you to help me to solve this problem in running
optic program. Is wien2k optic program is unstable for XMCD calculation ?!
Thanking you in advance,
Santu Baidya
University of Duisburg
Germany
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Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Gavin Abo,
Thank you for your suggestions. I shall try this and see if it can remove
the error.
Thanks again,
Santu Baidya
On 15 May 2015 at 20:33, Gavin Abo gs...@crimson.ua.edu wrote:
An additional comment:
I have seen that input conversion error before when IPRINT in case.inc was
set to 1 for only some atoms. Setting IPRINT = 1 for all atoms in the
case.inc file seemed to remove the error.
On 5/15/2015 1:23 AM, Peter Blaha wrote:
You cannot do XMCD without spin-orbit coupling.
You NEVER added a line with lapwso in your description of what you
actually did and also the lapw2 step (-fermi) is missing.
Please check carefully the UG and previous posts on the EXACT sequence of
commands.
If this does not help, send us the EXACT list of commands you entered !!
Am 15.05.2015 um 09:01 schrieb Santu Baidya:
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
** Thank you for your suggestions. As you see from my previous mail I
first did GGA+U+SO calculation for XMCD of Co L23 edge.
It did not work and I moved to GGA+U cal.
I first did scf calculation under GGA+U+SO. then ran these commands as
i see from forum.
a) runsp -so -dm -orb -c -s lapw1 -e lcore
b) x kgen -so (for dense grid)
c) x lapw1 -up/dn -orb -p(for eigenvalues)
d) Edit case.inop with xtra line XMCD 1 L23 as it is first atom
e) x optic -so -up
Then the problem comes with error...
running OPTIC in parallel mode
[1] 24537
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup
Image PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2AF40916AC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 24543
OPTIC - ERROR
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def
failed
That is why I moved to normal GGA+U calculation and got again problem in
optic and posted in forum.
I would like to mention here when I did not add line XMCD 1 L23 in
case.inop optic program ran without any problem.
So please suggest me to know the problem here and solve it.
Thankin you,
Santu Baidya
On 15 May 2015 at 11:59, Peter Blaha pbl...@theochem.tuwien.ac.at
mailto:pbl...@theochem.tuwien.ac.at wrote:
You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014)
for calculating xmcd spectra of Co L23 edge for 8 atoms system.
So I generated case.struct file. The did normal
GGA+U spin polarized calculation using runsp_lapw -orb -p.
Then I ran few commands as mentioned in userguide and wien2k
forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line XMCD 1 L23
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it
crashes with error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
[Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
file. The did normal GGA+U spin polarized calculation using runsp_lapw
-orb -p.
Then I ran few commands as mentioned in userguide and wien2k forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line XMCD 1 L23
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it crashes with
error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7% 0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def
failed
After looking into other such error in wen2k forum I do not find its
solution which led me to report it in the forum and asking for solution if
known. My system has only 8 atoms which is not big. So why should it crash
Even I tried in GGA+U+SO calculation I got same problem which led me to do
normal GGA+U calculation for trial. But it gives me same optic crash.
I would like to request you to help me to solve this problem in running
optic program. Is wien2k optic program is unstable for XMCD calculation ?!
Thanking you in advance,
Santu Baidya
University of Duisburg
Germany
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[Wien] How can I get value of spin-orbit coupling strength in wien2k?
Dear wien2k users, I am using wien2k version WIEN2k_12.1 to do spin-orbit caluclation with GGA exchange-correlation functional. Could any one please tell me if it is possible to get the value of spin-orbit coupling constant in wien2k. Thanks in advance, Santu Baidya SRF, CMPMS SNBNCBS *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU* ___ 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] Suggest me any source documents about XMCD in wien2k steps.
Dear wien2k users, I am using wien2k version WIEN2k_12.1 to do XMCD and XAS calculation. I have found several ppts describing theoretical aspects connecting wien2k but I could not find technical details steps to do XAS and XMCD calculation in wien2k. Could anyone suggest me how can I learn XMCD calculation in wien2k. Thanks. Santu Baidya SRF, CMPMS SNBNCBS Kolkata-700098 *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * ___ 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] Fatband calculation using relativistic basis
Dear Prof. Peter Blaha, I checked case.qtlup file at Fermi level (0.5Ry) and I find that there are near zero numbers corresponding to JATOM 3 d-levels 0.52203 3 0.001900.4 0.00140 0.00090 0.0 0.0 0.00029 0.0 0.00021 0.00046 0.0 0.00025 0.0 0.7 0.0 0.0 0.4 0.0 0.00010 0.0 But for without spin-orbit calculation I got non-zero values for JATOM 3 d-level at Fermi level 0.52230 3 0.027960.5 0.00388 0.00067 0.00099 0.00221 0.00737 0.7 0.00251 0.00113 0.00203 0.00162 0.00113 How can it be possible!!! Am I missing something. Can you give some suggestion? Thank you very much, Santu Baidya ___ 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] Fatband calculation using relativistic basis
Thanks for your suggestion Prof. Blaha. It has helped me to understand. Santu On 25 September 2013 13:48, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: The numbers are ok, but if all your eigenvalues have such small partial charges for atom 3, you will never see anything. I checked case.qtlup file at Fermi level (0.5Ry) and I find that there are near zero numbers corresponding to JATOM 3 d-levels 0.52203 3 0.001900.4 0.00140 0.00090 0.0 0.0 0.00029 0.0 0.00021 0.00046 0.0 0.00025 0.0 0.7 0.0 0.0 0.4 0.0 0.00010 0.0 The partial charge of this state for atom 3 is only 0.0019 ! The p-charge is 0.0014 and it has 3 contributions (0.00090, 0.00029 and 0.00021) and of course also the d-charge is VERY small. If all your charges of atom 3 are that small, it is rather clear that you see nothing. To plot such charges, you would maybe need a radius-factor of 100, but basically this state does NOT have any significant contribution of atom 3. But for without spin-orbit calculation I got non-zero values for JATOM 3 d-level at Fermi level Of course the p (and d) charges can be decomposed into relativistic qu.numbers, but the output will be meaningless. 0.52230 3 0.027960.5 0.00388 0.00067 0.00099 0.00221 0.00737 0.7 0.00251 0.00113 0.00203 0.00162 0.00113 How can it be possible!!! Am I missing something. Can you give some suggestion? Thank you very much, Santu Baidya __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://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.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * ___ 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] Fatband calculation using relativistic basis
Dear Peter Blaha , I did the steps as you mentioned : 1) x lapw1 -band -up -p 2) x lapw1 -band -dn -p 3) x lapwso -up -p 4) x lapw2 -band -so -up -p -qtl 5) x lapw2 -band -so -dn -p -qtl Then I edited the case.inq file and changed qsplit to -1 from default -2 for one atom to get band under relativistic basis. And then I ran: 6) x qtl -up -so -p Then I edited case.insp file with fermi energy value and gave values of jatom and jtype from case.qtl file . But then I ran 7) x spaghetti -so -up -p to see fatband corresponding to the jatom and jtype . But I find no fatness. Could any one please tell me if I have missed anything. What I am doing is spin-orbit calculation and I want to see fatband according to J quantum no. as we know l and s quantum no. are not good quantum no. anymore. That is the reason I am looking for fatband under |j basis. Thanks. Santu Baidya ___ 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] Fatband calculation using relativistic basis
Thank you Prof. Peter Blaha, Yes it is true that from normal qtl file I can't get p- or d-character of an atom. But my system is spin polarized. So my case.qtl file means case.qtlup file which looks like --- SFIO s-o calc. M|| 0.00 0.00 1.00 LATTICE CONST.= 15.5698 15.5698 15.5698 FERMI ENERGY= 0.51631 4868 NMAT 5000 SPIN=2 NAT= 9 SO 2 KLmax 19 JATOM 1 MULT= 2 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, JATOM 2 MULT= 2 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, JATOM 3 MULT= 2 ISPLIT=-1 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), d,d3/2(-3/2),,,d3/2(3/2),(d5/2)(-5/2),d5/2(5/2), JATOM 4 MULT= 2 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), JATOM 5 MULT= 4 ISPLIT= 2 tot,s,p,px,py,pz, As you can see JATOM 3 p- and d- levels are splitted due to spin-orbit coupling. To plot d3/2(-3/2) character for JATOM 3 I edited case.insp file as ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4 # major ticks, minor ticks 1.0 1 # character height, font switch 1.1 20 # line width, line switch, color switch ### Data configuration -1.0 1.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.5226189944 # Fermi switch, Fermi-level (in Ry units) 1 999# number of bands for heavier plotting 1,1 3 111.2# jatom, jtype, size of heavier plotting After that I did x spaghetti -so -up to get fatbands. Is not it the way to get fatbands? Please tell me if I did mistake. Thanks again. Santu Baidya ___ 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] Fatband calculation using relativistic basis
Dear wien2k users, I am using wien2k version WIEN2k_12.1 (Release 22/7/2012) to calculate fatband in relativistic basis | j,l,s,mj . I have found in user guide that there is a file case.inq is to be modified and QSPLIT value should be changed accordingly in the file. What I did first 1) x lapw1 -band -up -p 2) modified case.inq file 3) then x qtl -up -p After that I ran spaghetti but it is showing error in case.qtlup : number of k-points read in case.vector= 111 error reading QTLs (inconsistent qtl-file): band: 253 k-point: 112 execution continued without fat-bands SPAGH END 0.310u 0.194s 0:00.50 100.0%0+0k 0+14088io 0pf+0w Can anyone tell me the exact procedure to calculate fatband in relativistic basis. Thanks in advance, Santu Baidya SRF, SMPMS SNBNCBS Kolkata *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * ___ 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] Problem in making antiferromagnetic structure
Dear wien2k users, I am using wien2k version WIEN2k_12.1 (Release 22/7/2012) to make a case.struc file to do anti ferromagnetic calculation. The compound I am strudying has magnetic ion Co with multiplicity 4 . What I have to do is to make Co ions inequivalent. But when I am doing so wien2k is not taking that structure and it is trying to go back to its normal one. But when I am using WIEN2k_07 version I am not getting this problem. Here it also told me to go back to its normal one but If I donot want that it accepts the new structure. Could any one please tell what to do in new version WIEN2k_12.1 to get the antiferromagnetic structure. I do antiferromagnetic calculation by making Co ions inequivalent in case.struc file. Thanks in advamce. Santu Baidya SRF, CMPMS SNBNCBS *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * ___ 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] Problem in making antiferromagnetic structure
Dear Michael Sluydts, yes I have tried it several times and during init_lapw I am getting the error: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN created a new Ba5Co5.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.143u 0.008s 0:01.08 12.9%0+0k 0+864io 0pf+0w - check in Ba5Co5.outputnn for overlapping spheres, coordination and nearest neighbor distances - DO YOU WANT TO USE THE NEW Ba5Co5.struct_nn file (y/n) n - continue with sgroup or edit the Ba5Co5.struct file (c/e) c sgroup(14:09:41) 0.001u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w Names of point group: -6m2 -6m2D3h Names of point group: 3m13m1C3v Names of point group: 3m13m1C3v Names of point group: 3m13m1C3v Names of point group: 3m13m1C3v Names of point group: -3m1 -3 2/m 1D3d Names of point group: -6m2 -6m2D3h Names of point group: m m Cs Names of point group: -6m2 -6m2D3h Names of point group: m m Cs warning: !!! Struct file is not consistent with space group found. Number and name of space group: 194 (P 63/m m c) warning: !!! Number of inequivalent atoms has changed. !!! Old value= 17 New value= 10 warning: !!! Struct file is not consistent with space group found. - check in Ba5Co5.outputsgroup for proper symmetry, compare with your struct file and later with Ba5Co5.outputs sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. - continue with symmetry (old case.struct) or use/edit Ba5Co5.struct_sgroup ? (c/e) c symmetry(14:09:45) 0.009u 0.002s 0:00.01 0.0%0+0k 0+136io 0pf+0w -- ERROR -- ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 8 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 9 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 15 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- - check in Ba5Co5.outputs the symmetry operations, the point symmetries and compare with results from sgroup - continue with lstart or edit the Ba5Co5.struct_st file (c/e/x) c STOP: YOU MUST FIX your struct file That is the problem I face every times. Is there any way out of it. Thanks. ___ 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] Problem in calculating optical conductivity
Dear Wien2k users, I am doing calculation of optical properties for a perovskite compound using Wien2k version 07.3 (Release 13/8/2007) . After successfully run the runsp_lapw -so -p lapw1 -e lcore and editing case.inop file I ran the x optic -so -up -p But i got the following error: [7] + Done ( $remote $machine[$p] ... [10] + Done ( $remote $machine[$p] ... Summary of opticpara: node41.local user=0 wallclock=0 node39.local user=0 wallclock=0 node35.local user=0 wallclock=0 node34.local user=0 wallclock=0 tail: cannot open `+2' for reading: No such file or directory tail: cannot open `+2' for reading: No such file or directory tail: cannot open `+2' for reading: No such file or directory tail: cannot open `+2' for reading: No such file or directory tail: cannot open `+2' for reading: No such file or directory I have also verified if the error is system dependent or not by doing calculation on other systems, but I got the same error. Could anyone please tell me about the problem. Thanks in advance. Santu Baidya SRF, CMPMS, SNBNCBS, Kolkata-700098 -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130223/a0ce5174/attachment.htm
[Wien] Problem regarding generating structure with hexagonal unit cell(P6_3/mmc)
Dear wien2k users, I am using wien2k version 07.3 (Release 13/8/2007). I am facing a problem in initial structure generation for a crystal with hexagonal unit cell (space group:P6_3/mmc). I used w2web to generate the structure with space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and c and gamma=120 deg. The coordinates of atoms were also given for hexagonal cell. But after generating the case.struct few of the equivalent positions are same and as a result I am getting more no. of equivalent atoms corresponding to an ineqivalent position than original no. of eqivalent atoms (as can be seen from wyckoff positions) When I ran init_lapw I found the following error: sgroup(17:17:30) Error: duplicated atoms found! Atoms #3 and #9 coincide. diff: case.outputsgroup: No such file or directory Error: duplicated atoms found! Atoms #3 and #9 coincide. 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup -set-TOL=0.1 failed Could any one please tell me about what is the reason behind it. I searched previuos wien2k mails regarding such problems with heaxagonal cell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF SNBNCBS kolkata-700098 -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/e2dcf932/attachment.htm
[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)
Dear wien2k users, I am using wien2k version 07.3 (Release 13/8/2007). I am facing a problem in initial structure generation for a crystal with hexagonal unit cell (space group:P6_3/mmc). I used w2web to generate the structure with space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and c and gamma=120 deg. The coordinates of atoms were also given for hexagonal cell. But after generating the case.struct few of the equivalent positions are same and as a result I am getting more no. of equivalent atoms corresponding to an ineqivalent position than original no. of eqivalent atoms (as can be seen from wyckoff positions) When I ran init_lapw I found the following error: sgroup(17:17:30) Error: duplicated atoms found! Atoms #3 and #9 coincide. diff: case.outputsgroup: No such file or directory Error: duplicated atoms found! Atoms #3 and #9 coincide. 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup -set-TOL=0.1 failed Could any one please tell me about what is the reason behind it. I searched previuos wien2k mails regarding such problems with heaxagonal cell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF, SNBNCBS kolkata-700098 *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/cb4b6c40/attachment.htm
[Wien] Problem regarding generating structure with hexagonal unit cell (P6_3/mmc)
Many many thanks to you Prof. Laurence Marks.[?] It realy worked. I am doing calculation on an Oxychloride compound with hexagonal cell. In VASP and LMTO there were no such problems. But when I tried in WIEN2k I got that problem . That is exactly due to the reason what you said . *Thanks again.* [?] On 11 February 2013 19:52, Laurence Marks L-marks at northwestern.edu wrote: My best guess is that you have atomic positions such as 0. 0.6667 which have to be 0. 0.6667, i.e. high accuracy. This problem is patched in more recent versions, and you are using a very old version. Of course, since you have opted not to provide sufficient information about your structure this is just a guess, and could well be wrong. If you want sensible responses you MUST provide more information. On Mon, Feb 11, 2013 at 8:06 AM, Santu Baidya santubaidya2009 at gmail.com wrote: Dear wien2k users, I am using wien2k version 07.3 (Release 13/8/2007). I am facing a problem in initial structure generation for a crystal with hexagonal unit cell (space group:P6_3/mmc). I used w2web to generate the structure with space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and c and gamma=120 deg. The coordinates of atoms were also given for hexagonal cell. But after generating the case.struct few of the equivalent positions are same and as a result I am getting more no. of equivalent atoms corresponding to an ineqivalent position than original no. of eqivalent atoms (as can be seen from wyckoff positions) When I ran init_lapw I found the following error: sgroup(17:17:30) Error: duplicated atoms found! Atoms #3 and #9 coincide. diff: case.outputsgroup: No such file or directory Error: duplicated atoms found! Atoms #3 and #9 coincide. 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup -set-TOL=0.1 failed Could any one please tell me about what is the reason behind it. I searched previuos wien2k mails regarding such problems with heaxagonal cell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell. Please tell me if there is any solution of this problem. Thanks in advance. Santu Baidya SRF, SNBNCBS kolkata-700098 The happiest people do not always have the best of all, they simply appreciate what they find on their way!!! SANTU -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/6a832065/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: not available Type: image/gif Size: 541 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/6a832065/attachment.gif -- next part -- A non-text attachment was scrubbed... Name: not available Type: image/gif Size: 453 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130211/6a832065/attachment-0001.gif
[Wien] Generating Structure of a spacegroup Problem :(
Dear Wien2k users, I am trying to generate a structure of a compound with space group No. 187 (P-6m2) using WIEN2k_07.3 (Release 13/8/2007). The compound has hexagonal primitive unit cell. So the coordinates are in hexagonal setting as obtained in the literatures. But after generating the structure the inequivalent atoms are split into such a no. of atoms which is not according to their wyckoff positions. Even I tried to convert the hexagonal coordinates into rhombohedral coordinates and use them to generate the structure but again I am getting wrong splitting of atoms. So could anyone please tell me what is the problem here. Thanks . Santu Baidya SRF SNBNCBS Material Science Kolkata-700098 -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/c72ff98a/attachment.htm
[Wien] Problem with initialization for Spin-orbit coupling in symmetso program
Dear Peter Blaha and wien2k users,
I need to know that is my problem related to bug or
something else. I have to mention it here that I have another similar
structure with same space group P21/n but only change in A site cation.
But in that case I did not get such problem and it worked properly. Then
why in this structure I am getting such problem. If you could tell me I
could solve it anyway. Thanks.
On 25 May 2012 10:44, Peter Blaha pblaha at theochem.tuwien.ac.at wrote:
Most likely, you need to upgrade to a more recent version, or follow all
suggestions/bug-fixes
of symmetso on the mailing list.
Am 24.05.2012 19:10, schrieb Santu Baidya:
Dear Wien2k users, I am using WIEN2k_07.3 (Release 13/8/2007) for doing
GGA+SO calculation on a double perovskite compound A2BB'O6 with P21/n (14
No.) spacegroup. I first
did a simple GGA calculation and found correct moment and DOSes. Then
starting with the GGA calculation I started doing initialization for SO
calculation with
initso_lapw. I chose (0 0 1) magnetization direction as I need and then
increased emax in case.in1 file and then comes the option:
Do you have a spinpolarized case (and want to run symmetso) ?(y/N)
and I gave y (yes). And then a file opens where I found:
{
LATSYM done
347 SCSO s-o calc. M|| 0.00
0.00 1.00
348 Sr: 16 Atome, Index 1 bis 16
349 Cr: 8 Atome, Index 17 bis 24
350 Sb: 8 Atome, Index 25 bis 32
351 O : 16 Atome, Index 33 bis 48
352 O : 16 Atome, Index 49 bis 64
353 O : 16 Atome, Index 65 bis 80
354 RSTRUCT done
355 number of atoms: 80
356
357 ATOM: -1
358 check whether the operations form a group
359 SYMMETRY OPERATIONS FORM A GROUP ,GROUP MULTIPLICATION TABLE:
360i
361 j
362 no pointgroup found, isym = 0
363 lm:
364 ==**
365
366 ATOM: -2
367 Cr G 1 oper. # 2 -1 GM=
368 check whether the operations form a group
369 !! SYMM. OP. DO NOT FORM A GROUP !!
370i 1
371 j
372 10
373 pointgroup is 1 (neg. iatnr!!)
374 axes should be: any
375 z-rotation vector: 0. 0. 1.
376 y-rotation vector: 0. 0. 0.0
377 WARNING: LOCAL ROTATION MATRIX CHANGED
378 LOCAL ROT MATRIX: NEWOLD
3791.000 0.000 0.000 -1.000 0.000
0.000
3800.000 1.000 0.000 0.000-1.000
0.000
3810.000 0.000 1.000 0.000
0.000-1.000
382 lm: 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3
2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5
1 5 2 -5 2 5 3 -5 3
5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4
6 5 -6 5 6 6 -6 6
383 ==**}
Then it was asking me : Do you want to use the new structure for SO
calculations ? (y/N)
I did y (yes) and I found:
{
We run KGEN to generate a new kmesh for the SO calculation:
forrtl: severe (24): end-of-file during read, unit 20, file
/home/santu/ACSO/TRY/test/**SCSO/SCSO.struct
Image PCRoutineLineSource
kgen 0045A997 Unknown Unknown
Unknown
kgen 00458D5E Unknown Unknown
Unknown
kgen 0044D798 Unknown Unknown
Unknown
kgen 0042F4B7 Unknown Unknown
Unknown
kgen 0042F120 Unknown Unknown
Unknown
kgen 004193F3 Unknown Unknown
Unknown
kgen 0040375D Unknown Unknown
Unknown
kgen 00402E2A Unknown Unknown
Unknown
libc.so.6 003C31E1D8B4 Unknown Unknown
Unknown
kgen 00402D6A Unknown Unknown
Unknown
0.000u 0.001s 0:00.00 0.0%0+0k 0+0io 0pf+0w
error: command /home/santu/bin/kgen kgen.def failed }
Then in case.struct file A and O ions are missing with only 4 atoms B and
B', but it was still showing : 6 4_P2 in the case.struct file
that means 6 atoms should be into the file.
Could any one please tell me what is the actual reason behind it and how
can I solve it. My information may looks ugly but according to the rule of
this forum I have to
give you all the information that is why I have tried to give all
informations I faced.
I tried to find the answer from forum's other frequently asked questions
but I did not get it.
So
[Wien] Problem with initialization for Spin-orbit coupling in symmetso program
Dear Wien2k users, I am using WIEN2k_07.3 (Release 13/8/2007) for doing
GGA+SO calculation on a double perovskite compound A2BB'O6 with P21/n (14
No.) spacegroup. I first did a simple GGA calculation and found correct
moment and DOSes. Then starting with the GGA calculation I started doing
initialization for SO calculation with initso_lapw. I chose (0 0 1)
magnetization direction as I need and then increased emax in case.in1
file and then comes the option:
Do you have a spinpolarized case (and want to run symmetso) ?(y/N)
and I gave y (yes). And then a file opens where I found:
{
LATSYM done
347 SCSO s-o calc. M|| 0.00 0.00
1.00
348 Sr: 16 Atome, Index 1 bis 16
349 Cr: 8 Atome, Index 17 bis 24
350 Sb: 8 Atome, Index 25 bis 32
351 O : 16 Atome, Index 33 bis 48
352 O : 16 Atome, Index 49 bis 64
353 O : 16 Atome, Index 65 bis 80
354 RSTRUCT done
355 number of atoms: 80
356
357 ATOM: -1
358 check whether the operations form a group
359 SYMMETRY OPERATIONS FORM A GROUP ,GROUP MULTIPLICATION TABLE:
360i
361 j
362 no pointgroup found, isym = 0
363 lm:
364 ==
365
366 ATOM: -2
367 Cr G 1 oper. # 2 -1 GM=
368 check whether the operations form a group
369 !! SYMM. OP. DO NOT FORM A GROUP !!
370i 1
371 j
372 10
373 pointgroup is 1 (neg. iatnr!!)
374 axes should be: any
375 z-rotation vector: 0. 0. 1.
376 y-rotation vector: 0. 0. 0.0
377 WARNING: LOCAL ROTATION MATRIX CHANGED
378 LOCAL ROT MATRIX: NEWOLD
3791.000 0.000 0.000 -1.000 0.000
0.000
3800.000 1.000 0.000 0.000-1.000
0.000
3810.000 0.000 1.000 0.000
0.000-1.000
382 lm: 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2
-3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1
5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3
-6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
383 ==}
Then it was asking me : Do you want to use the new structure for SO
calculations ? (y/N)
I did y (yes) and I found:
{
We run KGEN to generate a new kmesh for the SO calculation:
forrtl: severe (24): end-of-file during read, unit 20, file
/home/santu/ACSO/TRY/test/SCSO/SCSO.struct
Image PCRoutineLine
Source
kgen 0045A997 Unknown Unknown Unknown
kgen 00458D5E Unknown Unknown Unknown
kgen 0044D798 Unknown Unknown Unknown
kgen 0042F4B7 Unknown Unknown Unknown
kgen 0042F120 Unknown Unknown Unknown
kgen 004193F3 Unknown Unknown Unknown
kgen 0040375D Unknown Unknown Unknown
kgen 00402E2A Unknown Unknown Unknown
libc.so.6 003C31E1D8B4 Unknown Unknown Unknown
kgen 00402D6A Unknown Unknown Unknown
0.000u 0.001s 0:00.00 0.0%0+0k 0+0io 0pf+0w
error: command /home/santu/bin/kgen kgen.def failed }
Then in case.struct file A and O ions are missing with only 4 atoms B and
B', but it was still showing : 6 4_P2 in the case.struct file
that means 6 atoms should be into the file.
Could any one please tell me what is the actual reason behind it and how
can I solve it. My information may looks ugly but according to the rule of
this forum I have to give you all the information that is why I have tried
to give all informations I faced.
I tried to find the answer from forum's other frequently asked questions
but I did not get it.
So Could any one please give me the reason for this problem. Thanks in
advance.
Santu Baidya
PhD Student
SNBNCBS
Kolkata-700098
--
*The happiest people do not always have the best of all,* * they simply
appreciate what they find on their way!!! SANTU
*
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[Wien] Problem in symmetry during initializing for Spin-orbit Calculation
Dear Wien2k users, I am facing a problem during initialization for spin-orbit calculation. The problem is occuring due to symmetry of the compound. When I did initso_lapw for initialization to do spin orbit calculation I it is generating new structure but with error: Do you want to use the new structure for SO calculations ? (y/N)y We run KGEN to generate a new kmesh for the SO calculation: forrtl: severe (24): end-of-file during read, unit 20, file /home/santu/ACSO/GGA+SO/110/SCSO/SCSO.struct Image PCRoutineLine Source kgen 0045A997 Unknown Unknown Unknown kgen 00458D5E Unknown Unknown Unknown kgen 0044D798 Unknown Unknown Unknown kgen 0042F4B7 Unknown Unknown Unknown kgen 0042F120 Unknown Unknown Unknown kgen 004193F3 Unknown Unknown Unknown kgen 0040375D Unknown Unknown Unknown kgen 00402E2A Unknown Unknown Unknown libc.so.6 003C31E1D8B4 Unknown Unknown Unknown kgen 00402D6A Unknown Unknown Unknown 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /home/santu/bin/kgen kgen.def failed And then in case.struct_so file few of the atoms are completely missing. I have a monoclinic strucutre (P_21/n) with 6 class of atoms(double Perovskite A2BB'O6). As you can see with this error new structure is generated with P2 symmetry showing 6 classes but A and O atoms are not present in the generated case.struct_so file. I have done before the spin-orbit calculation. But this type of error never appeared. Could any one please tell me what is the actual reason behind it. Thanks in advance. Santu Baidya SRF, Material Science Department, SNBNCBS, Kolkata-700098 -- *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120519/0b4f3e79/attachment.htm
[Wien] To know about Space Group of a Supercell
Dear Wien2k users, I am using Wien2k for a Supercell calculation but after making Supercell the space group is shown to be undefined. But I need to know the space group. Could anyone please tell me how can I get that space group. Thank you. Santu Baidya India, kolkata-700098 SNBNCBS -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120111/391fafc3/attachment.htm
[Wien] Warning during init_lapw run
Dear Wien2k users, while I am running the init_lapw I am getting an error during selection of energy to separate core and valence states. The error is : SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) -9.2 STOP LSTART ENDS STOP 1.020u 0.037s 0:05.98 17.5%0+0k 0+0io 0pf+0w WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS WARNING For good atomic total energies you should change the radial mesh (reduce NRAD or increase R0), or increase PARAMETERS check in ZnVOPO.outputst how much core charge leaks out eventually you need to select a smaller ECORE or larger spheres Coul anyone help me please to resolve this problem. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110523/329ffb9c/attachment.htm
[Wien] After SO band structure calculation error
Dear all ,
I am calculating the SO calculation of a double
perovskite compound using wien2k package. I have done the all the steps
according to userguide. I had made case.klist_band from xcrysden. I have run
x lapw1 -up -band
x lapw1 -dn -band
x lapwso -up -band
After last run I am getting the following error
{ ERROR IN OPENING UNIT: 9
FILENAME:
./LCMO.vectordn
STATUS: old FORM:unformatted
OPEN FAILED
0.001u 0.000s 0:00.08 0.0% 0+0k 0+0io 14pf+0w}
I donot understand what is the difficulty in running if all inputs are
correct. Could u please give me any suggestion to overcome the difficulty.
Thanks.
Santu Baidya
SNBNCBS,JRF
KOLKATA
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[Wien] QTL-B error,,,LAPW2 crashed
Respected Sir,
I am using Wien2k package to do SpinOrbit calculation of a
double perovskite compound .I have spin polarised calculation.I have done
exactly same steps to do SO calculation as given in userguide. But at the
end LAPW2 is crashed. In error file it is showing the error--
{ L2main - QTL-B Error
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}
Could you please suggest anything to overcome this difficulty.Thanking You.
SantuBaidya
santubaidya2009 at gmail.com
JRF
SNBNCBS
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