[Wien] About Phonon calculations

Dear all, I want to do phonon calculation to check the dynamical stability of my system. To start the calculation, at first, I have optimized the geometry (in conventional cell). To make a primitive cell of my structure, I used VESTA as an interface to convert my wien2k structure file to

Re: [Wien] IRelast error in C_ana_elast_lapw

, the same syntax error is also there. Kindly help From: AJAY SINGH VERMA Sent: Thursday, September 8, 2022 9:03 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus ; m_jama...@yahoo.com Subject: IRelast error in C_ana_elast_lapw Dear all, While running

[Wien] About phonon calculation

Dear all, I want to do phonon calculation to check the dynamical stability of my system. To start the calculation, at first, I have optimized the geometry (in conventional cell). To make a primitive cell of my structure, I used VESTA as an interface to convert my wien2k structure file to

[Wien] IRelast error in C_ana_elast_lapw

Dear all, While running C_ana_elast_lapw for my compound, I am getting following error given below in order of fit 4. Result for order 2 and 3 is being shown properly. Output order file has been attached. Kindly help. ORDER OF FIT IS : 4 , At volume = 2365.41197 (bohr^3) (c11-c12) =

Re: [Wien] Error while running IRelast - calljob_lapw

sir, What is to be done to rectify this and where I have done wong From: AJAY SINGH VERMA Sent: Wednesday, September 7, 2022 6:35 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Re: Error while running IRelast - calljob_lapw Dear Sir

Re: [Wien] Error while running IRelast - calljob_lapw

Dear Sir, TiC.in1 is attached... From: AJAY SINGH VERMA Sent: Wednesday, September 7, 2022 6:20 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Re: Error while running IRelast - calljob_lapw Dear All, After applying patch as suggested

Re: [Wien] Error while running IRelast - calljob_lapw

status in Styp3_-2.0 ________ From: AJAY SINGH VERMA Sent: Tuesday, September 6, 2022 7:14 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Re: Error while running IRelast - calljob_lapw Dear Sir, I am using WIEN2k 21.1 with the gfortran compiler. For the patch w

Re: [Wien] Error while running IRelast - calljob_lapw

01 format(' V0,B(GPa),BP,E0',3f15.4,f18.6) --- > 101 format(16x,3f15.4,f18.6) Can you please tell me so. ____ From: AJAY SINGH VERMA Sent: Tuesday, September 6, 2022 4:52 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Re: Error while run

Re: [Wien] Error while running IRelast - calljob_lapw

; fi rely comes file is executable what should be done next to remove error ________ From: AJAY SINGH VERMA Sent: Tuesday, September 6, 2022 2:09 PM To: wien-requ...@zeus.theochem.tuwien.ac.at ; wien zeus Subject: Error while running IRelast - calljob_lapw Dear all, W

[Wien] Error while running IRelast - calljob_lapw

Dear all, While running elastic constant of cubic TiC, this is the error encountered root/Wien2k/SRC_IRelast/script-elastic/x: Command not found. \n stop error \n clmextrapol_lapw did not extrapolate new density because of missing TiC.rsp head: cannot open 'TiC.inm' for reading: No such file or

[Wien] Error : configure: error: could not find mpi library for --enable-mpi while installing fftw

Dear all, I am following below pdf to install wien2k [WIEN2k 21.1 Install with gfortran August 1, 2022 Linux Operating System Version (lsb_release -a): Ubuntu 22.04 LTS Fortran Compiler Version (gfortran --version): gfortran 11.2.0 WIEN2k Version (cat $WIENROOT/WIEN2k_VERSION): 21.1 (Release

[Wien] Steps to perform volume optimization of orthorhombic structure

Dear Wien2k Users, I am performing volume optimization of orthorhombic structure. There are three steps to perform optimization: 1. b/a optimization 2. c/a optimization 3. volume optimization. I performed b/a optimization keeping c/a and volume constant. Now what is the next steps for c/a

[Wien] DFT calculation of a Bio-molecule

Dear Sir, Can we study the DFT calculation of a Bio-Molecule structure (Like Protein molecule) using wien2k. Ajay Singh Verma ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] Problem faced during elastic constant calculation using IReleat

/C_set_elast_lapw: Permission denied i read the user guide of IRelast but in this noting is written about this error. Kindly suggest me which files are required for this calculation. Thanks Dr. Ajay Singh Verma ___ Wien mailing list Wien

[Wien] Effective Mass of Hole calculation

is very large with the references. Is there any different procedure other then electron effective mass? Thanks Ajay Singh Verma ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] How to calculate Optical properties with hf potential

includes 'hf' at the end, hence we get different file after using hf. So what will be the procedure to calculate it? Thanking you! Ajay Singh Verma ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo

[Wien] Problem in band structure plot using hf potential.

hen run x tetra -hf command. Thanks Ajay Singh Verma ___ 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] NumPy-1.6.2 not found error occurs during Wien2k_17.1 installation

command. following error occurred NumPy-1.6.2 not found, instead you have: 1.14.3 BerryPI will not work with earlier versions and has been tested only with 1.6.2 and 1.9.2 How to solve this? Thanks Ajay Singh Verma ___ Wien mailing list Wien

Re: [Wien] to change an atom in the unit cell

Cu atom in the middle hv to replace by Ga ((but how???) thank you Date: Wed, 18 Sep 2013 12:54:41 +0200 From: elias.assm...@gmail.com To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] to change an atom in the unit cell On 09/18/2013 11:44 AM, AJAY SINGH VERMA wrote: atom, (below

[Wien] problem in calculating optical properties by mbj-gga

Dear users, I had used the mbj gga to find the electronic and optical properties of CuGaSe2 as discussed inInternational Journal of Sustainable Energy, 2013Vol. 32, No. 1, 18–26, http://dx.doi.org/10.1080/14786451.2011.591493For CuGaSe2they have given 3 peaks in epsilon 21.9(2.0) 3.1 (3.2)

[Wien] Supercell calculations

hello all,can any one tell me how to use supercell calculations for bulk.I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understandingMoreover, I had to make changes in it..Let one Zn is replaced by Indium..The

[Wien] problem

passed, you can initialize also in batch mode init_lapw -b -.. Am 01.12.2012 06:21, schrieb AJAY SINGH VERMA: can any body tell me what is the reason of the below error , i am working in a parallel environment it doesn't occurs in serial. Start for AUTO intialization Styp6__2.0

[Wien] problem

can any body tell me what is the reason of the below error , i am working in a parallel environment it doesn't occurs in serial. Start for AUTO intialization Styp6__2.0 ## 8 Atoms found: Cu Cu Tl Tl Se Se Se Se generate atomic configuration for atom Cu

[Wien] Error in LAPW0

Dear users, can everybody will tell me the reason and how to remove the below error Error in LAPW0 'LAPW0' - IORD .EQ. 0 thanking you ajay -- next part -- An HTML attachment was scrubbed... URL:

[Wien] optical problem

Thank you sir it works.will you please tell me what is the role of gamma broadening...just a brief overview only Thanks a lot :-) sincerely ajay From: jailton_alme...@hotmail.com To: wien at zeus.theochem.tuwien.ac.at List-Post: wien@zeus.theochem.tuwien.ac.at Date: Mon, 19 Nov 2012 21:56:04

[Wien] optical problem

Dear Blaha sir and users, Am confused a lot in calculating the optical property of tetragonal structure, sir i started it by matching the results (same calculations) as done in Phys.Status Solidi B 248, No. 3 (2011) i need to clarify some points (1) using the w2web for optical case is

[Wien] case.outputjoint format

is set to 4 (dielectric tensor). On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: You are right sir but how to interpret the below file(case.outputjoint) i dont kw how to find plasma frequency from that as it contain dielectric

[Wien] case.outputjoint format

: 82 Leave the default band- and k-point indices EXACTLY as they are in the default files. Do NOT set anything in these numbers unless you know what you are doing. Am 19.11.2012 07:12, schrieb AJAY SINGH VERMA: Sir, i put the 6 switch and got outputjoint file but it gives no plasma

[Wien] case.outputjoint format

Subject: Re: [Wien] case.outputjoint format Do you have a metal ?? The plasma frequency which can be obtained from joint (option 6) needs the intraband transitions and they are present only in a metal ! Am 19.11.2012 11:58, schrieb AJAY SINGH VERMA: sir further i tried it for 2 more

[Wien] case.outputjoint format

Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay -- next part -- An HTML attachment was scrubbed... URL:

[Wien] case.outputjoint format

. On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: Dear users, can anybody tell me what is the format of case.outputjoint I want to calculate plasma frequency... thanks ajay

[Wien] Error in OPTIC

hello Blaha sir and all wien users, Can anybody tell me the reason for the following error and how to solve that...(error while running x optic) emin,emax,nbvalmax -5.003.00 creating ust kmin,kmax -12 -12 -24 12

[Wien] wien2k serial installation

dear users, please help me in the serial installation of the software by telling me that where i am wrong. as compilation shows undefined references to all libraries. please help me. Thanks in advance ajay BASHRC CONSISTS OF source /opt/intel/composer_xe_2013.0.079/bin/ifortvars.sh ia32

[Wien] wien2k serial installation

Sir, when i used static option in the linker flag lib problem get solved,but kw some other problem like below occurs dsyev_gen.f:(.text+0x132): undefined reference to `mkl_serv_mkl_get_max_threads' dsyev_gen.f:(.text+0x19a): undefined reference to `mkl_lapack_dsytrd' dsyev_gen.f:(.text+0x441):

[Wien] error in lapw1

dear users, please help me to solve the error in the lapw1 file, it reads as Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -200.0 E-top -200.0 hw can i solve it thanks in advance Ajay

[Wien] compilation problem

sir as i have 12.1 version of compiler but it doesn't come in the option ILinux (Intel ifort 12.0 compiler + mkl ) JLinux (Intel ifort 9 or 10 compiler + mkl 9.0 ) KLinux (Intel ifort 11.0 compiler + mkl ) K1 Linux (Intel ifort 11.1 compiler + mkl ) A

[Wien] compiling of WIEN2K..11.1 version

Respected wien 2k users, Please give me the reasons why am not able to compile wien2k 11.1 in my PC with ifort..i got frustrated plzzz help and help me to come out of this problem Compilation is giving the following errors #

[Wien] compiling of WIEN2K..11.1 version

. For Wien2k_ver.12, much later version of fort might work but not for sure. Hope this information helps you. Masanori Koshino AIST, JAPAN On 2012/08/06, at 16:17, AJAY SINGH VERMA wrote: Respected wien 2k users, Please give me the reasons why am not able to compile wien2k 11.1

[Wien] program stops after few scf cycles

(QTL-B?) On Mon, May 7, 2012 at 6:21 AM, AJAY SINGH VERMA ajay_phy at hotmail.com wrote: respected users, the scf cycle terminates itself after 5th iteration leaving LAPW2 file error below is my .struct file..Plz help. thanks A.S.Verma B LATTICE,NONEQUIV.ATOMS: 3 122 I

[Wien] ROTDEF error

Daer user, please can you explain what is ROTDEF error and how to remove it. it occurs as below. LAPW0 END ROTDEF - Error stop error ERROR status in 2D_V-10.0_COA_-4.0 Thanks and regards A.S. Verma -- next part -- An HTML

[Wien] ROTDEF error

warnings during initialization, or you broke symmetry later on (eg. doing c/a variation in a cubic structure ??) Am 10.05.2012 10:39, schrieb AJAY SINGH VERMA: Daer user, please can you explain what is ROTDEF error and how to remove it. it occurs as below. LAPW0 END ROTDEF - Error

[Wien] program stops after few scf cycles

run_lapw ??? Am 10.05.2012 10:28, schrieb AJAY SINGH VERMA: Please provide more information: * What RKMAX 9 * What k-points 100 * What case.in1c WFFIL EF=.43459 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.304 0 (GLOBAL E

[Wien] program stops after few scf cycles

respected users, the scf cycle terminates itself after 5th iteration leaving LAPW2 file error below is my .struct file..Plz help. thanks A.S.Verma B LATTICE,NONEQUIV.ATOMS: 3 122 I-42d MODE OF CALC=RELA

[Wien] error in lapw1

Respected Sir, I am trying to do calculations for tetragonal system with a slight deformation but i am not understanding Sir plz see the attached input and correct me. Thanking you. Ajay S. Verma -- next part -- An HTML

[Wien] LAPW2 problem

Respected all users, I am trying to reproduce the results of a paper, related to compound ZnCdTe2 chalcopyrite compound. We are using WIEN_11_executables to run the choosing system. But when i use run_lapw on the command prompt i got the following error Sir their occurs some error in LAPW2

[Wien] plotting difficulty

Respected P Blaha and users I am experiencing difficulty to get plotting using the w2web although everything run fine but when i give required details for the plot and click on option PLOT, I dont get the same instead when i click on Download hardcopy in PostScript format i get the

[Wien] plotting difficulty

Respected P Blaha and users I am experiencing difficulty to get plotting using the w2web although everything run fine but when i give required details for the plot and click on option PLOT, I dont get the same instead when i click on Download hardcopy in PostScript format i get the following

[Wien] hup: Command not found. Invalid null command.

not accept the syntax of the awk command in x_lapw and this may mean that the automatic recognition of a complex case may not work. Upgrade to WIEN2k_11. Am 11.04.2011 06:03, schrieb AJAY SINGH VERMA: *Gud morning sir, i am using wien2k using executables but while running run_lapw some

[Wien] hup: Command not found. Invalid null command.

I used but getting again the same error. asverma at asverma-desktop:~/WORK/ni$ runsp_lapw -cc 0.0001 hup: Command not found. LAPW0 END LAPW1 END stop error asverma at asverma-desktop:~/WORK/ni$ Date: Tue, 12 Apr 2011 14:28:50 +0200 From: Stefaan.Cottenier at UGent.be To: wien at

[Wien] Hup command not found (invalid null command

Gud morning sir, i am using wien2k using executables but while running run_lapw some error occurs, what i get on the command prompt is as follows. asverma at asverma-laptop:~/work/cdgep2$ run_lapw hup: Command not found. Invalid null command. LAPW0 END

[Wien] hup: Command not found. Invalid null command.

Gud morning sir, i am using wien2k using executables but while running run_lapw some error occurs, what i get on the command prompt is as follows. asverma at asverma-laptop:~/work/cdgep2$ run_lapw hup: Command not found. Invalid null command. LAPW0 END