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- Atomization energy calculation in VASP.
by Bikash Patra » Thu Nov 16, 2017 2:29 pm - 0 Replies
- 166 Views
- Last post by Bikash Patra
Thu Nov 16, 2017 2:29 pm
- Atomization energy calculation in VASP.
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- Different results with the same input of energy calculation
by mhl980 » Mon Nov 13, 2017 8:49 am - 1 Replies
- 255 Views
- Last post by mhl980
Mon Nov 13, 2017 2:56 pm
- Different results with the same input of energy calculation
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- Imaginary modes
by Tobias Kraemer » Mon Nov 13, 2017 12:39 pm - 0 Replies
- 199 Views
- Last post by Tobias Kraemer
Mon Nov 13, 2017 12:39 pm
- Imaginary modes
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- H diffusion pathway using NEB and CI-NEB
by anilboda » Fri Nov 10, 2017 5:54 am - 0 Replies
- 151 Views
- Last post by anilboda
Fri Nov 10, 2017 5:54 am
- H diffusion pathway using NEB and CI-NEB
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- Need Momentum Matrix Element for Charge Transport Calculatio
by debmalya760 » Thu Nov 09, 2017 9:12 pm - 0 Replies
- 144 Views
- Last post by debmalya760
Thu Nov 09, 2017 9:12 pm
- Need Momentum Matrix Element for Charge Transport Calculatio
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- Total Energy from Density of States
by spicykamal » Wed Nov 08, 2017 3:57 pm - 0 Replies
- 172 Views
- Last post by spicykamal
Wed Nov 08, 2017 3:57 pm
- Total Energy from Density of States
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- Transition State Search through CI-NEB
by seemagautam » Tue Oct 24, 2017 10:26 am - 2 Replies
- 277 Views
- Last post by seemagautam
Tue Oct 31, 2017 5:25 am
- Transition State Search through CI-NEB
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- How to access VASP on the web
by timur » Mon Oct 23, 2017 9:50 pm - 0 Replies
- 192 Views
- Last post by timur
Mon Oct 23, 2017 9:50 pm
- How to access VASP on the web
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- d-band center calculation
by mdhossain » Tue Oct 17, 2017 12:56 pm - 1 Replies
- 200 Views
- Last post by alex
Wed Oct 18, 2017 4:03 pm
- d-band center calculation
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- Optical properties for spin polarizaed case
by ravi » Sun Oct 08, 2017 12:03 pm - 0 Replies
- 201 Views
- Last post by ravi
Sun Oct 08, 2017 12:03 pm
- Optical properties for spin polarizaed case
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- HSE band structure does not commensurate with GGA result
by Kester » Fri Sep 29, 2017 8:27 am - 0 Replies
- 241 Views
- Last post by Kester
Fri Sep 29, 2017 8:27 am
- HSE band structure does not commensurate with GGA result
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- Limit the energy range in BSE calculation
by z9wang » Tue Sep 26, 2017 7:56 am - 1 Replies
- 173 Views
- Last post by admin
Thu Sep 28, 2017 10:48 am
- Limit the energy range in BSE calculation
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- damped MD; temperature fluctuations
by anindya2710 » Sun Sep 24, 2017 8:19 pm - 1 Replies
- 182 Views
- Last post by admin
Tue Sep 26, 2017 12:45 pm
- damped MD; temperature fluctuations
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- Energy is not converged with HSE06 under polarized-system
by VASP001 » Mon Sep 11, 2017 4:30 am - 5 Replies
- 269 Views
- Last post by alex
Tue Sep 26, 2017 11:34 am
- Energy is not converged with HSE06 under polarized-system
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- How to calculate dipole moment in VASP code?
by zhibin » Wed Sep 20, 2017 5:55 pm - 0 Replies
- 657 Views
- Last post by zhibin
Wed Sep 20, 2017 5:55 pm
- How to calculate dipole moment in VASP code?
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- Hessian matrix IBRION=6
by Tobias Kraemer » Wed Aug 23, 2017 12:22 pm - 3 Replies
- 340 Views
- Last post by alex
Sat Sep 09, 2017 8:46 am
- Hessian matrix IBRION=6
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- ERROR in subspace rotation PSSYEVX: not enough eigenvalues
by mdhossain » Sat Aug 26, 2017 6:13 am - 0 Replies
- 231 Views
- Last post by mdhossain
Sat Aug 26, 2017 6:13 am
- ERROR in subspace rotation PSSYEVX: not enough eigenvalues
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- What to set for ISMEAR for MoS2
by argon214 » Fri Aug 25, 2017 6:36 pm - 0 Replies
- 173 Views
- Last post by argon214
Fri Aug 25, 2017 6:36 pm
- What to set for ISMEAR for MoS2
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- Phonon calculation in parallel mode
by Tobias Kraemer » Thu Jul 20, 2017 4:29 pm - 4 Replies
- 525 Views
- Last post by Tobias Kraemer
Tue Aug 22, 2017 3:37 pm
- Phonon calculation in parallel mode
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- High Ueff for semiconductor surfaces shows bad convergence
by Somil Gupta » Tue Aug 22, 2017 9:32 am - 0 Replies
- 142 Views
- Last post by Somil Gupta
Tue Aug 22, 2017 9:32 am
- High Ueff for semiconductor surfaces shows bad convergence
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