[Wien] Optimal lattice constants in orthorombic structure ?

Dear professor Blaha I use option 6 of optimization to optimize lattice constants of orthorombic structure. Optimal lattice constants (a, b, c) are in which output file ? Or how to find them? Best Regard -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research

[Wien] ghostBand error

Dear Prof.Blaha * I am running wien version 12 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. * The purpose of my calculations is to get quantity structure and optic. * I am running this case

[Wien] obtained minimal volume(Vo) is greater than experimental its

Dear Prof.Blaha * I am running wien version 12 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. * The purpose of my calculations is to get quantity structure . * I am running this case

[Wien] different lattice constants

Dear Prof.Blaha * I am running wien version 13 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. The purpose of my calculations is to get quantity structure and optic. I am running this case

[Wien] 'ROTDEF' - no symmetry operation found.

Dear Professor Blaha I am trying to calculate supercell of KTiOPO4 but i ran into dstart problem. The problem: Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 'ROTDEF' - atomposition of

[Wien] 'ROTDEF' - no symmetry operation found.

Dear Professor Blaha I am trying to calculate supercell of KTiOPO4 but i ran into dstart problem. The problem: Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 'ROTDEF' -

[Wien] 'ROTDEF' - no symmetry operation found.

Dear Professor Blaha I am trying to calculate supercell of KTiOPO4 but i ran into dstart problem. The problem: Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 'ROTDEF' -

[Wien] REDTEF:How do change I my struct file?

Dear Prof.Blaha I am running supercell of KTiOPO4 (direction z) using 9011274.cif file but I got Error in DSTART: Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 'ROTDEF' - atomposition of

[Wien] question again :ROTDEF: How do change I my struct file?

Dear Prof. Blaha Lyudmila Dobysheva http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Lyudmila+Dobysheva%22 I I have changed manually the struct file (supercell of KTiOPO4) according to your guidance, But I got Error in DSTART again: Error in DSTART 'ROTDEF' - no

[Wien] Error in DSTART: 'ROTDEF' - no symmetry operation found.

Dear Prof.Blaha * I am running wien version 13 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. * The purpose of my calculations is to get quantity structure and optic. * I am running supercell of

[Wien] How do calculate αopt by εxx≈εyy ≠ εzz?

Dear Prof.Blaha & Tran I have calculated static dielectic functions by YS-PBE0 approximation according your paper( J. Phys.: Condens. Matter 25 (2013) 435503 (8pp)) , But static dielectic functions in my case (KTiOPO4) have different values in 3 directions(εxx≈εyy ≠ εzz). How do calculate

[Wien] WC-GGA is agree more than PBE to experimen??

Dear Prof.Blaha I am running wien version 13 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. The purpose of my calculations is to get quantity structure and optic. I am running of KTiOPO4

[Wien] Energy vs Volume is linear!

Dear Prof.Blaha & Tran I have calculated optimization of supercell (1*1*2). But Energy vs Volume is linear! case.outputeos: 10575.3364 -88567.151612 11162.8553 -88566.366642 12925.4112 -88561.471064 11750.3745 -88565.095045 12337.8929 -88563.437182 Is this normal? If

[Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

Dear Laurence Marks There are two spaces before the 496 in case.in2 -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of

[Wien] Requestion: Problem in Gap value??(semiconductor not mettalic)

Dear Laurence Marks I did not clearly understand the cause of the problem. If put 4 spaces before the

[Wien] Requstion: Problem in Gap value??(semiconductor not mettalic)

Dear Prof. Tran The file size of case.scf is exceeded(3.45 MB). Could not be sent. -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran ___ Wien

Re: [Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

Dear Blaha Yes, case.in2c file exist -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Requestion:Problem in Gap value??(semiconductor not mettalic)

Dear Laurence Marks I put 4 spaces before the 496 in case.in2, my problem Did not solve. please help me again -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran

[Wien] Requestion: Problem in Gap

Dear Prof.Blaha & Tran & Laurence Marks I'm calculating electronic band structure of KTiOPO4 & isostructural crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But my

[Wien] Problem in Gap value??(semiconductor not mettalic)

Dear Prof.Blaha & Tran & Laurence Marks I'm calculating electronic band structure of KTiOPO4 & isostructural crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But my

[Wien] Fwd: Problem in Gap

-- Forwarded message -- From: Marzieh Gh <mghoohestan...@gmail.com> Date: Wed, Sep 23, 2015 at 11:18 AM Subject: Problem in Gap To: wien@zeus.theochem.tuwien.ac.at Dear Prof.Blaha & Tran I'm calculating electronic band structure of KTiOPO4 & isostructural cry

[Wien] Requestion: Problem in Gap

Dear Prof.Blaha & Tran I'm calculating electronic band structure of KTiOPO4 & isostructural crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But my calculations show metallic. According to these calculations the bottom of the conduction band crosses the fermi level,The gap