Re: [Wien] effective mass

By fitting band structure data (vbm and CBM). On Sunday, 30 October 2016, boudiaf khadidja <boudiafkhadidj...@gmail.com> wrote: > how can i do the effective mass "m* e m*h" calculation?, plz. > -- Kind Regards Muhammad Sajjad Post Doct

Re: [Wien] (no subject)

gt; > > > > > *Mr.Qasim Mahmood* > *Ph.D Schollar, PU,Lahore,Pakistan* > > ___ > 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

Re: [Wien] case.outputeos

wrote: > on the command line: > > x eosfit > > > Muhammad Sajjad <sajja...@gmail.com> schreef op 6 februari 2016 11:37:14 > CET: >> >> Dear All >> very basic question. after running optimize.job I did not find >> case.outputeos file. Do I need some more comma

[Wien] case.outputeos

Dear All very basic question. after running optimize.job I did not find case.outputeos file. Do I need some more command to generate it? Actually in w2web no issue but have no idea for remote system. Kind Regards M. Sajjad ___ Wien mailing list

Re: [Wien] QTLB error in SOC+U calculation

%40zeus.theochem.tuwien.ac.at/msg13577.html > ]? > > On 1/14/2016 12:43 AM, Muhammad Sajjad wrote: > > What I did is > 1. run simple scf (spin polarized) > 2. prepared inputs for SOC and U. > 3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001 > The required files are attached h

Re: [Wien] QTLB error in SOC+U calculation

(discussed previously in the mailing list), which > produces a bad density when the symmetry is reduced due to SO. > > I'd try a runsp -so (but without -orb) first. If it does not help, you > have to restart from the beginning using: > > instgen (creation of a new case.inst file,

[Wien] QTLB error in SOC+U calculation

: 7.15292635 CTEST: 7.6432934 hup: Command not found. LAPW0 END ORB END ORB END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error > stop error The file uplapw2.error says "'l2main' - QTL-B.GT.15., Ghostbands, check scf files" -- Kind Regards Muhammad Sajjad

Re: [Wien] QTLB error in SOC+U calculation

, 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > ------ > > 14.01.2016

Re: [Wien] Tetra-elastt error

t; 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 > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KS

[Wien] Tetra-elastt error

+440io 0pf+0w error: command /opt/share/WIEN2K/v14.2-ifort-11.1.075.app/clmaddsub clmaddsub.def failed clmextrapol_lapw has generated a new test.clmsum -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien

Re: [Wien] ELASTIC CONSTANTS OF CUBIC COMPOUND

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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___

Re: [Wien] Elastic constant calculation for tetragonal system

> > http://www.electrochemsci.org/papers/vol8/81112252.pdf > > Best regards > > Tomas > > > ------ Původní zpráva -- > Od: Muhammad Sajjad <sajja...@gmail.com> > Komu: wien <wien@zeus.theochem.tuwien.ac.at> > Datum: 16. 12. 2015 15:49:50 >

Re: [Wien] Elastic constant calculation for tetragonal system

Please ignore previous email, I found the way. On Thu, Dec 17, 2015 at 2:15 PM, Muhammad Sajjad <sajja...@gmail.com> wrote: > Thank you Tomas. I read this paper. My concern is > for cubic I used > instgen_lapw > init_elast > elast_setup > ./eos.job > ./rhomb.job

[Wien] Elastic constant calculation for tetragonal system

Dear all Can we use same method to calculate elastic constant for tetragonal system as we do for cubic system? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] Correct band gap value

> 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gm

Re: [Wien] Correct band gap value

PM, Muhammad Sajjad <sajja...@gmail.com> wrote: > It looks same (in shape). I selected lattice type F and applied strain. > Only symmetry operations reduce to 16 from 48 (for bulk Si). Also I kept > the volume constant for every value of strain. > > On Thu, Dec 10, 2015 at 11:2

Re: [Wien] Correct band gap value

wrote: > What does "manually" mean? If it means band structure plotting, then > probably the VBM and/or CBM is not along the path in the Brillouin zone > that you chose. > > F. Tran > > > On Thu, 10 Dec 2015, Muhammad Sajjad wrote: > > I selected 2000 k-points.

[Wien] Stress values

Dear All Can we find stress value in wien2k? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] Correct band gap value

o k-point > at the VBM and/or CBM or close to, then :GAP will be larger than > the band gap from a band structure. > > F. Tran > > On Wed, 9 Dec 2015, Muhammad Sajjad wrote: > > Dear AllDoes the command "grep GAP *.scf" gives correct band gap value? as >> when

[Wien] Correct band gap value

Dear All Does the command "grep GAP *.scf" gives correct band gap value? as when I found the bottom of conduction band in xmgrace it is higher. (bottom of CB is read correctly by opening the plot in xmgrace and then read the date by editing in text editor). -- Kind Regards Muhammad S

Re: [Wien] Fwd: Strain

s in your structure. > > Good luck, > > Martin Pieper > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 04.12.2015 1

Re: [Wien] Fwd: Strain

gt; Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun

Re: [Wien] Fwd: Strain

_ > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Freitag, 4. Dezember 2015 14:04 > An: wien > Betreff: [Wien] Fwd: Strain > > Dear All > I g

Re: [Wien] About material breaking

3.7259v1.pdf) are possible, but the obtained > result will be orders (!) of magnitude higher than any practical values. > The reason is that it is hard to capture mechanisms of materials plasticity > at such a small scale. > > Oleg > > > On Nov 26, 2015, at 02:35, Muhammad S

[Wien] About material breaking

Dear All Can we use WIEN2K fto know about breaking point of material? I know to calculate phonon spectrum (using phonopy) for the stability of material but not breaking. Also some information from elastic constant (like C11 = Young Mod.). -- Kind Regards Muhammad Sajjad Post Doctoral Fellow

Re: [Wien] Bulk vs supercell Plasma frequency

te two tensor > components and one is sufficient. > > > > > Am 29.10.2015 um 10:35 schrieb Muhammad Sajjad: > > Dear Prof. Blaha > > I did some calculation for Bulk Na (bcc, space gp #229_Im-3m) wiht k-mesh > 30*30*30 and found the plasma frequency (in case.o

[Wien] Bulk vs supercell Plasma frequency

then it is definitely away from bulk. Should I consider w_p_zz or use "number of choice = 1 in case.inop" and plot epsilon only with w_p_xx ? Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.

[Wien] Convergence and optical properties

calculation, increase Emax in case.in1, x kgen, lapw1 and so on? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

[Wien] Fwd: Convergence and optical properties

-- Forwarded message -- From: Muhammad Sajjad <sajja...@gmail.com> Date: Wed, Oct 14, 2015 at 12:05 PM Subject: Convergence and optical properties To: wien <Wien@zeus.theochem.tuwien.ac.at> Dear Users Suppose I got a perfect convergence (for bulk) with some k-mesh

Re: [Wien] Different Plasma Frequency (PF) for bulk and supercell Na

-mesh selection? and which >> value of PF is required for correct dielectric constant calculation? Do I >> need *PF = 5.943 eV* for the supercell and then, definitely, need more >> test calculation for right k-mesh selection? >> >> -- >> Kind Regards >> M

Re: [Wien] Diference in EFG values

(top of page 9) >> for the procedure to follow in wien2k. >> >> No warranty, just a guess... >> >> Stefaan >> >> >> Op 14/09/2015 om 15:53 schreef Muhammad Sajjad: >> >>> Dear Users >>> >>> I run some test calculations

Re: [Wien] Diference in EFG values

em. > > Stefaan > > > ___ > 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] EFG dependence on magnetic field

ainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesen

Re: [Wien] Si under strain

: Mult not equal. PLEASE CHECK outputnn-file > WARNING: ityp not equal. PLEASE CHECK outputnn-file > > NN created a new scfmbj.struct_nn file > NN created a new CASE.STRUCT_NN FILE > 0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w > > > On 9/9/2015 8:48 AM, Muhammad Sajjad wrote

Re: [Wien] Si under strain

rhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.

Re: [Wien] Si under strain

It is 216_F-43m On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <sajja...@gmail.com> wrote: > Here is the structure file script. > > > Title > F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m > MODE OF CALC=RELA unit=ang > 10.263031 10.263031 10.263031 90.00 90.000

Re: [Wien] EFG dependence on magnetic field

> Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-

Re: [Wien] EFG dependence on magnetic field

; and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesen

Re: [Wien] EFG dependence on magnetic field

t; Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Montag, 7. September 2015 09:55 > An: A Ma

[Wien] Si under strain

0.1250 0.1250 I changed this POSCAR to cif and used for wien2k (structure is attached TEST.struct) , then BS is correct, but after application of strain (1%) again it becomes metal. I do not know how to apply strain in POSCAR. Could you please guide me? Kind Regards Muhammad Sajjad

Re: [Wien] EFG dependence on magnetic field

> angle_deg = 32.000 > > This gives an angle of 32 degrees with respect to the (100) axis. > > Reference: > http://www.mathworks.com/matlabcentral/newsreader/view_thread/151925 > > > > > > ___ > Wien mailing list > Wien@zeus.theoch

Re: [Wien] EFG dependence on magnetic field

Thank you veru much Dear Gavin On Mon, Sep 7, 2015 at 11:25 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > Yes > > On 9/7/2015 1:55 AM, Muhammad Sajjad wrote: > > Dear Gavin > Bundle of thanks for such a helping reply. Are the case.inorb and > case.indm files are ok

Re: [Wien] EFG dependence on magnetic field

ctors" line in case.inorb. > > ___ > 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.

Re: [Wien] EFG dependence on magnetic field

archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html > [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf > > P.S. The image in your email that I received was broken (missing). > > On 9/3/2015 2:06 PM, Muhammad Sajjad wrote: > >> Dear user >> I a

[Wien] I/O syntax error in B_ext calculation

iatom nlorb, lorb 5. Bext 0. 0. 1.direction I did not run a regular scf before applying B_ext. Is it necessary ?? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA

[Wien] EFG dependence on magnetic field

apply magnetic field at some angle say H is making an angle of 32 degree with (100) axis as showmen below? Thank you M. Sajjad KAUST, KSA. -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien

Re: [Wien] SOC and U calculation

___ 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 -- Kind Regards Muhammad Sajjad Post Doctoral

[Wien] SOC and U calculation

Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] Fixing of layers in relaxation + and Surface reconsrtuction

, z)? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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

Re: [Wien] Reconstructed Si 100 surface

to model surfaces Muhammad Sajjad schreef op 27/07/2015 om 10:51: Dear Delamora and Michael Many thanks for informative suggestions. I am intended to study electronic properties of Si (100) of thickness 1 nm. I am asked to introduce dimers instead of using H. But my question is one

Re: [Wien] Reconstructed Si 100 surface

google Si recontructions you should find very exact geometrical information since this has been done many times before. Best regards, Michael Sluydts Muhammad Sajjad schreef op 26/07/2015 om 17:59: Thank you Pablo But I am required to connect two Si atoms at the surface to reduce one

[Wien] Reconstructed Si 100 surface

Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. SIopt.struct Description: Binary data ___ 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

Re: [Wien] Metallic Behavior of Si 100 layer

-- *De:* wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com *Enviado:* lunes, 20 de julio de 2015 04:22 a. m. *Para:* A Mailing list for WIEN2k users *Asunto:* Re: [Wien] Metallic Behavior of Si 100 layer

Re: [Wien] Metallic Behavior of Si 100 layer

De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com Enviado: domingo, 19 de julio de 2015 06:16 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Thank you

Re: [Wien] Metallic Behavior of Si 100 layer

Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100

Re: [Wien] core leakage problem

. On Tue, Jul 14, 2015 at 12:09 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote: On 14.07.2015 10:29, Muhammad Sajjad wrote: I used second method according to my understanding. After structure generation and init_lapw, applied the switch *MSEC1a in case.inm* and The userguide says that after

[Wien] Metallic Behavior of Si 100 layer

Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien

Re: [Wien] core leakage problem

I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ? On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks l-ma...@northwestern.edu wrote: No. On Jul 13, 2015 4:37 PM, Muhammad Sajjad sajja...@gmail.com wrote: Thank you professor L.Marks I followed your first two points

Re: [Wien] core leakage problem

On Jul 13, 2015 03:50, Muhammad Sajjad sajja...@gmail.com wrote: I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ? On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks l-ma...@northwestern.edu wrote: No. On Jul 13, 2015 4:37 PM, Muhammad Sajjad sajja...@gmail.com wrote

[Wien] core leakage problem

Dear All I am performing structural relaxation for Si (100) with H at its top and bottom (structure is attached, vacuum is 12 A). I have inspect the mailing list in detail (like http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND

[Wien] Change in Si structure

Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. si227.cif Description: CIF chemical test opt12.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING

[Wien] Fwd: EFG and MM

to a particular nucleus and there is no total EFG defined for the unit cell. The EFG can be negative or positive. Maybe you should read more literature on EFG, e.g., http://www.wien2k.at/reg_user/faq/efg2.pdf On Thu, 2 Jul 2015, Muhammad Sajjad wrote: Dear Tran I guess the second value (like

Re: [Wien] EFG and MM

to a particular nucleus and there is no total EFG defined for the unit cell. The EFG can be negative or positive. Maybe you should read more literature on EFG, e.g., http://www.wien2k.at/reg_user/faq/efg2.pdf On Thu, 2 Jul 2015, Muhammad Sajjad wrote: Dear Tran I guess the second value (like

Re: [Wien] EFG and MM

*mult(001) + :MMI002*mult(002) + ... + :MMINT where mult(n) is the multiplicity of atom n (MULT= in case.struct) F. Tran On Wed, 1 Jul 2015, Muhammad Sajjad wrote: Dear Users I am supposed to compute Electric field gradient and Magnetic moment for Ba2CoSi2O7. The spin quantum numbers for Ba

Re: [Wien] EFG and MM

right? M. Sajjad On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad sajja...@gmail.com wrote: Dear Tran Many thanks for your prompt reply. I have completely understood how to compute MM. About EFG: I guess we can not write total EFG for the whole system, I mean only one value of EFG ? Am I

Re: [Wien] EFG and MM

to a particular nucleus and there is no total EFG defined for the unit cell. The EFG can be negative or positive. Maybe you should read more literature on EFG, e.g., http://www.wien2k.at/reg_user/faq/efg2.pdf On Thu, 2 Jul 2015, Muhammad Sajjad wrote: Dear Tran I guess the second value (like

[Wien] EFG and MM

IN SPHERE 6 *(O) * = -0.00276 :MMI007: MAGNETIC MOMENT IN SPHERE 7 *(O) * = 0.07897 :MMI008: MAGNETIC MOMENT IN SPHERE 8 *(O) * = 0.07898 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6 -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA

[Wien] Deviation of elastic constants from reference values

Dear Users I am using WINE2K 11 version and computing elastic constants for Fe. The computed elastic constants are c11 = 304.760951 c12 = 118.317319 c44 = 367.255487 I want to compare these values with C11 = 297.83 GPa, C12 = 141.89 GPa, C144 = 106.73 GPa Please suggest the possible solution.

Re: [Wien] Convergence problem

/10.1103/PhysRevB.87.214102 You have to know which error is acceptable for your purposes. On Thu, 1 Jan 2015, Muhammad Sajjad wrote: Dear Tran Thank you for your further help. I am also attaching here with the structure file. Please let know the E0 values you calculated for Ni and Fe

Re: [Wien] Convergence problem

wrote: Hi, The struct file that I used is attached. For my purpose, the size of the unit cell was large enough to avoid spurious interactions between neighbouring cells. Note that a, b and c are different in order to avoid to high symmetry. F. Tran On Mon, 29 Dec 2014, Muhammad Sajjad wrote

Re: [Wien] Convergence problem

has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Dec 28, 2014 10:47 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear Users I am running SCF calculation for Ni with lattice constant of 30 Bohr and using WC-GGA

[Wien] Convergence problem

Dear Users I am running SCF calculation for Ni with lattice constant of 30 Bohr and using WC-GGA. The calculation is not converging even upto 100 iterations and more. To solve the problem I have performed following steps switched to TEMPS = 0.005 from TETRA Changed MSR1 to PRATT changed mixing

Re: [Wien] SCF Convergence with mBJ

Dear P. Bala Thank you for your suggestions. Dr. Muhammad Sajjad On Sun, Dec 7, 2014 at 3:51 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Looks as if he is still using PRATT with a small mixing. As I said before, update to wien2k_14.2 Am 07.12.2014 06:43, schrieb Muhammad Sajjad

Re: [Wien] SCF Convergence with mBJ

. Kind Regards Muhammad Sajjad On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Are you using wien2k_14.x ??? Am 05.12.2014 18:20, schrieb Qasim Mahmood: Dear User Could you please let me know what changes we can make to converge our calculations with mBJ

Re: [Wien] How to get exact 25% doping ?

Yep 31 atoms are not possible in 2*2*2 supercell. I think there should be 64 atoms (replace 8 atoms for 25% doping), as in 1*1*1 supercell 8 atoms(replace 1 atom), in 2*1*1 supercell 16 atoms (replace 2 atoms) and in 2*2*1 super cell 32 atoms (replace 4 atoms). On Sun, May 25, 2014 at 4:44 AM,

[Wien] calculation of elastic constants + software installation

Dear user. I am using WIEN2K 12 version on Dell Core I5 desktop (OS is Centos 6.4, 64 bit). As suggested in UG that elastic properties can be computed directly from WIEN2K but for cubic structure. My question is can I do this job with the mentioned version of WIEN2K for Magnetic material in Cubic

[Wien] question regarding

Dear user I switched to new work place in another lab with different internet settings. when i wrote w2web in terminal, i received the following message (w2web server started, now point your web browser to http://msajjad:7890), same a before. When I opened the address (http://msajjad:7890), it is

Re: [Wien] question regarding

in between. Good look! --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 07.05.2014 09:56, schrieb Muhammad Sajjad: Dear user I switched to new work place in another lab with different internet

Re: [Wien] Fermi + Syntax error

(case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite

Re: [Wien] Fermi + Syntax error

(Most likely, you can change this back after a couple of iterations). On 04/16/2014 08:46 AM, Muhammad Sajjad wrote: Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what

[Wien] Fermi + Syntax error

Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is

Re: [Wien] Fermi + Syntax error

-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you

[Wien] Persisting LOPW and LAPW1 errors

Dear Peter Bala and other wien2k users I am running SCF calculations for Se (structure is attached) with WCGGA and LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves exhausted) appear and I try to solve it as suggested in M. list (like increasing Rkmax,switching to broading

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

] Persisting LOPW and LAPW1 errors - bug of nn? You are right, there seems to be a nn bug. This may explain everything including the LOPW exhausted error. On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva lyuk...@mail.ru wrote: On 05.02.2014 14:29, Muhammad Sajjad wrote: I am running SCF

[Wien] Problem in Optimization of an AFM structure

Dear Users I am running optimization for a ternary half metallic ferromagnet at 75 doping. But I am unable to get the minimum energy point in the parabolic curve. , Gmax is 12, and Rkmax is 7. 100 k-points are given and generated k-points were 12 like this: symmetry operations without

[Wien] Convergence problem

Dear users I am running optimization calculation fro a ternary alloy at 25% doping concentration. The lattice constant is 4.87. for -5, 0, 5 values , convergence is not taking place for these values (-5, 0, 5). I have increased and decreased the mixing factor from 0.20 in case.in0 file, also i

Re: [Wien] Convergence problem

total energy should be taken with caution, especially when comparing to another case without smearing. Oleg On Mon, Jan 13, 2014 at 11:31 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear users I am running optimization calculation fro a ternary alloy at 25% doping

[Wien] NN error

Dear all I am running optimization with wien2k 12 version. I am facing the following error ERROR status in OPTF123_vol__-5.0 stop error NN - Error LAPW0 Kindlyhelp me to solve this propblem. Kind Regards ___ Wien mailing list

Re: [Wien] NN error

overlap. So, you have to choose smaller spheres radii. On Sun, 22 Dec 2013, Muhammad Sajjad wrote: Dear all I am running optimization with wien2k 12 version. I am facing the following error ERROR status in OPTF123_vol__-5.0 stop error NN - Error LAPW0 Kindlyhelp me to solve

Re: [Wien] NN error

://www.wien2k.at/reg_user/textbooks/usersguide.pdf On Sat, 21 Dec 2013, Muhammad Sajjad wrote: Dear Tran, Thank you so much for your kind response. Please let me know in which file i can do the mentioned job? I mean how can i choose smaller spheres readii? True Regards Sajjad On Sat, Dec 21

Re: [Wien] About mBJ convergence

Thank you Laurence, it is working now. I am dealing two cases and both of your suggestions working. Regards On Mon, Sep 9, 2013 at 2:27 AM, Laurence Marks l-ma...@northwestern.eduwrote: With no information nobody can tell you anything useful. On Sun, Sep 8, 2013 at 12:09 PM, Muhammad Sajjad

[Wien] About mBJ convergence

Dear Users I have question about mBJ calculations. When we execute scf calculations with LSDA (or other functionals) then mostly over calculation finishes with in 30 iterations. But when we apply mBJ over it, then it finishes about 250 iterations. Is this going fine? I mean results obtained are

Re: [Wien] Error in mBJGGA

. Sincerely yours, S. Jalali *From:* Muhammad Sajjad sajja...@gmail.com *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, September 3, 2013 1:15 PM *Subject:* Re: [Wien] Error in mBJGGA Dear F. Tran Thank you for correction. I made a mistake

[Wien] Error in mBJGGA

Dear Wien2k users I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no error, but for 0.75 doping the following error is appearing. [msajjad@msajjad SCF75]$

Re: [Wien] Error in mBJGGA

the correct value for indxc in case.in0 or case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr. I guess that you did it correctly for 0.25 doping. F. Tran On Tue, 3 Sep 2013, Muhammad Sajjad wrote: Dear Wien2k users I am am running mBJGGA calculations for ternary alloy

Re: [Wien] How to check K-points parallel installation

Dear Jia Yalei Thank you for your help. Regards M. Sajjad Beijing, China On Thu, Aug 1, 2013 at 9:31 AM, 贾亚磊 jia_ya...@163.com wrote: Dear Sajjad, Though I have not tested the parallel installation successfully, in my opinion, the answer is in

[Wien] How to check K-points parallel installation

Dear Wien2k Group Members I am using Wien2k 12 with k-points parallel installation. Anyone please can let me know that how to confirm k-points parallel installation by giving any command in terminal? Regards M. Sajjad ___ Wien mailing list

[Wien] how to converge charge in mBJ

Dear Wien2k Users I am running mBJ calculations. Unfortunately every time charge is not converging. I have used 0.5, 0.2, 0.1, 0.05 and 0.02 mixing factor values in case.inm file. Also I used the command *runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI * for all attempts. What should I do to overcome

[Wien] QTL -B error in mBJ

Dear Wien2k Users I am trying to run mBJ for a ternary alloy. everything was right but every time QTL -B error appears. the error statement is *[msajjad@msajjad SCF]$ runsp_lapw -cc 0.0001 -in1new 2 -i 100 -NI* * LAPW0 END* * LAPW0 END* * LAPW1 END* * LAPW1 END* *L2main - QTL-B Error* * * Please

Re: [Wien] QTL -B error in mBJ

Dear Users I have found its solution from the mailing list, and up to now the calculations are running error-less. Thank you On Wed, May 29, 2013 at 10:48 PM, Muhammad Sajjad sajja...@gmail.comwrote: Dear Wien2k Users I am trying to run mBJ for a ternary alloy. everything was right but every

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