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KK
7/29/20
Announcement
We have other groups- Gaussian, LAMMPS, Quantum Espresso
Hi all, we have the following groups (URLs given below) as well to join and help each other and also
unread,locked,
Announcement
We have other groups- Gaussian, LAMMPS, Quantum Espresso
Hi all, we have the following groups (URLs given below) as well to join and help each other and also
7/29/20
vasp-user
8/15/21
P4VASP -windows version?
hi all, can anyone suggest how and where to get P4VASP in Windows version? i really in need of P4VASP
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P4VASP -windows version?
hi all, can anyone suggest how and where to get P4VASP in Windows version? i really in need of P4VASP
8/15/21
Joseph Kaore
,
KK M
2
12/7/20
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
i think (though not sure) the FFT grid is not matching in both cases. Pickup NGX, NGY, NGZ from SCF
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ERROR: charge density could not be read from file CHGCAR for ICHARG>10
i think (though not sure) the FFT grid is not matching in both cases. Pickup NGX, NGY, NGZ from SCF
12/7/20
vasp-user
,
Hitanshu Sachania
6
11/30/20
convergence test issue
The default for ISIF is 2. Though 2 is generally what I use for my convergence as well and I've
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convergence test issue
The default for ISIF is 2. Though 2 is generally what I use for my convergence as well and I've
11/30/20
Kashif
, …
Yeddukondalu Neelam
3
8/23/20
Calculation of pressure dependent mechanical properties
Dear Kashif, We have developed a Finite Pressure Temperature Elastic (FPTE) package (written in
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Calculation of pressure dependent mechanical properties
Dear Kashif, We have developed a Finite Pressure Temperature Elastic (FPTE) package (written in
8/23/20
KK
8/23/20
Warning message in HSE run: Your generating k-point grid is not commensurate to the symmetry of the lattice.
Hi can anyone suggest to understand the issue with the WARNING message while doing HSE band structure
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Warning message in HSE run: Your generating k-point grid is not commensurate to the symmetry of the lattice.
Hi can anyone suggest to understand the issue with the WARNING message while doing HSE band structure
8/23/20
KK
, …
Peifen Zhu
10
8/20/20
is every member getting posts or topics
thank you On Thu, Aug 20, 2020 at 10:55 PM Peifen Zhu <utuls...@gmail.com> wrote: Yes, I do.
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is every member getting posts or topics
thank you On Thu, Aug 20, 2020 at 10:55 PM Peifen Zhu <utuls...@gmail.com> wrote: Yes, I do.
8/20/20
KK
8/9/20
Why electronic convergence not happening within NELM
Hi most of the times, in my recent geometry optimisation of nanoparticles linked to ligands, the
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Why electronic convergence not happening within NELM
Hi most of the times, in my recent geometry optimisation of nanoparticles linked to ligands, the
8/9/20
Hitanshu Sachania
,
KK
3
10/1/19
NCORE, NPAR
Resolved the issue. Thank you. On Saturday, September 28, 2019 at 8:10:57 AM UTC+5:30, KK wrote:
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NCORE, NPAR
Resolved the issue. Thank you. On Saturday, September 28, 2019 at 8:10:57 AM UTC+5:30, KK wrote:
10/1/19
prince gollapalli
,
K K Sram
4
8/1/18
rhombohedral - primitive cell lattice vectors
Yes, Its the same unit cell with 60 degrees angle. sorry it's not 90 degrees. On Wed, Aug 1, 2018
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rhombohedral - primitive cell lattice vectors
Yes, Its the same unit cell with 60 degrees angle. sorry it's not 90 degrees. On Wed, Aug 1, 2018
8/1/18
Hitanshu Sachania
,
K K Sram
4
7/14/18
Is there an optimum number of k points in the irreducible Brilloiun zone that is necessary for good calculations of bulk total energy?
hi Hitanshu i generally use this principle for semiconductor crystals in Bulk and two-dimensional
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Is there an optimum number of k points in the irreducible Brilloiun zone that is necessary for good calculations of bulk total energy?
hi Hitanshu i generally use this principle for semiconductor crystals in Bulk and two-dimensional
7/14/18
Hitanshu Sachania
7/14/18
LREAL Tag
Dear members, Can you please explain this tag in depth? Sincerely, Hitanshu Sachania Indian Institute
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LREAL Tag
Dear members, Can you please explain this tag in depth? Sincerely, Hitanshu Sachania Indian Institute
7/14/18
Hitanshu Sachania
7/14/18
Monkhorst-Pack VS Gamma-centred k-grids
Dear members, What is the difference between Monkhorst-Pack and Gamma-centred k-grids? Sincerely,
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Monkhorst-Pack VS Gamma-centred k-grids
Dear members, What is the difference between Monkhorst-Pack and Gamma-centred k-grids? Sincerely,
7/14/18
