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relaxation of supercell different from primitive cell

Last post by fhssn1 « Sun Sep 15, 2019 6:55 am
Posted in Ground state

by fhssn1 » Sun Sep 15, 2019 6:55 am » in Ground state

0 Replies

1927 Views

Last post by fhssn1
Sun Sep 15, 2019 6:55 am
Pr pseudopotential with f state forzen in core

Last post by sbphys « Fri Sep 13, 2019 5:47 pm
Posted in Link to other codes

by sbphys » Fri Sep 13, 2019 5:47 pm » in Link to other codes

0 Replies

1846 Views

Last post by sbphys
Fri Sep 13, 2019 5:47 pm
Zeemanfield+spin-orbit

Last post by sbphys « Mon Aug 19, 2019 8:57 pm
Posted in Ground state

by sbphys » Mon Aug 19, 2019 8:57 pm » in Ground state

0 Replies

1632 Views

Last post by sbphys
Mon Aug 19, 2019 8:57 pm
Work function of TiN(111)

Last post by N.Suzuki « Fri Aug 09, 2019 9:11 am
Posted in Ground state

by N.Suzuki » Fri Aug 09, 2019 9:11 am » in Ground state

0 Replies

1776 Views

Last post by N.Suzuki
Fri Aug 09, 2019 9:11 am
How is the Fermi level defined in ABINIT

Last post by CHILL « Wed Aug 07, 2019 1:33 pm
Posted in Ground state

by CHILL » Wed Aug 07, 2019 1:33 pm » in Ground state

0 Replies

1744 Views

Last post by CHILL
Wed Aug 07, 2019 1:33 pm
Running Code

Last post by hameed1987 « Fri Aug 02, 2019 7:32 pm
Posted in Configuring and compiling ABINIT

by hameed1987 » Fri Aug 02, 2019 7:32 pm » in Configuring and compiling ABINIT

0 Replies

1636 Views

Last post by hameed1987
Fri Aug 02, 2019 7:32 pm
Adapted Ubuntu installation guide for new versions

Last post by kduffelmann « Mon Jul 29, 2019 4:44 pm
Posted in Configuring and compiling ABINIT

by kduffelmann » Mon Jul 29, 2019 4:44 pm » in Configuring and compiling ABINIT

0 Replies

2233 Views

Last post by kduffelmann
Mon Jul 29, 2019 4:44 pm
Abinit Version for Server

Last post by hameed1987 « Sun Jul 28, 2019 1:34 pm
Posted in Configuring and compiling ABINIT

by hameed1987 » Sun Jul 28, 2019 1:34 pm » in Configuring and compiling ABINIT

0 Replies

1896 Views

Last post by hameed1987
Sun Jul 28, 2019 1:34 pm
Doing calculation with DP

Last post by DenisDavid « Fri Jul 19, 2019 5:13 pm
Posted in Many-body perturbation theory

by DenisDavid » Fri Jul 19, 2019 5:13 pm » in Many-body perturbation theory

0 Replies

2470 Views

Last post by DenisDavid
Fri Jul 19, 2019 5:13 pm
surface energy

Last post by saikrishna « Thu Jul 11, 2019 10:28 am
Posted in Link to other codes

by saikrishna » Thu Jul 11, 2019 10:28 am » in Link to other codes

0 Replies

1604 Views

Last post by saikrishna
Thu Jul 11, 2019 10:28 am
Skoltech Symposium & School 4-8 Sept 2019 (with ABINIT)

Last post by gonze « Tue Jul 09, 2019 7:29 am
Posted in Jobs and Other Announcements

by gonze » Tue Jul 09, 2019 7:29 am » in Jobs and Other Announcements

0 Replies

3204 Views

Last post by gonze
Tue Jul 09, 2019 7:29 am
ABINIT with MKL+MAGMA, GPU enabled gives segmentation fault

Last post by Naga « Fri Jul 05, 2019 9:15 am
Posted in Configuring and compiling ABINIT

by Naga » Fri Jul 05, 2019 9:15 am » in Configuring and compiling ABINIT

0 Replies

1736 Views

Last post by Naga
Fri Jul 05, 2019 9:15 am
autoparal file writing gives MPI ABORT (cluster install)

Last post by fhssn1 « Thu Jul 04, 2019 5:22 am
Posted in Configuring and compiling ABINIT

by fhssn1 » Thu Jul 04, 2019 5:22 am » in Configuring and compiling ABINIT

0 Replies

1719 Views

Last post by fhssn1
Thu Jul 04, 2019 5:22 am
Thermal conductivity

Last post by Aiswarya Samal « Mon Jul 01, 2019 6:53 am
Posted in Response calculations

by Aiswarya Samal » Mon Jul 01, 2019 6:53 am » in Response calculations

0 Replies

1670 Views

Last post by Aiswarya Samal
Mon Jul 01, 2019 6:53 am
ABINITv8.10.3 Production release

Last post by gonze « Tue Jun 25, 2019 11:59 am
Posted in News & Announcements

by gonze » Tue Jun 25, 2019 11:59 am » in News & Announcements

0 Replies

7544 Views

Last post by gonze
Tue Jun 25, 2019 11:59 am
Interpolation of BSE Hamiltonian

Last post by xueshanxihua « Thu Jun 13, 2019 2:52 pm
Posted in Many-body perturbation theory

by xueshanxihua » Thu Jun 13, 2019 2:52 pm » in Many-body perturbation theory

0 Replies

2554 Views

Last post by xueshanxihua
Thu Jun 13, 2019 2:52 pm
Non-orthogonal Constrained Lattice Optimization

Last post by aohara1986 « Tue Jun 11, 2019 7:32 pm
Posted in Ground state

by aohara1986 » Tue Jun 11, 2019 7:32 pm » in Ground state

0 Replies

1717 Views

Last post by aohara1986
Tue Jun 11, 2019 7:32 pm
chi_new() doubling memory needs but does nothing?

Last post by yow5110 « Thu Jun 06, 2019 4:05 am
Posted in Many-body perturbation theory

by yow5110 » Thu Jun 06, 2019 4:05 am » in Many-body perturbation theory

0 Replies

2582 Views

Last post by yow5110
Thu Jun 06, 2019 4:05 am
Survey on Fortran

Last post by pouillon « Fri May 31, 2019 9:08 pm
Posted in Jobs and Other Announcements

by pouillon » Fri May 31, 2019 9:08 pm » in Jobs and Other Announcements

0 Replies

2083 Views

Last post by pouillon
Fri May 31, 2019 9:08 pm
Temperature-dependent band structure + density of states

Last post by ashipley « Tue May 28, 2019 12:32 pm
Posted in Response calculations

by ashipley » Tue May 28, 2019 12:32 pm » in Response calculations

0 Replies

1714 Views

Last post by ashipley
Tue May 28, 2019 12:32 pm
electrical conductivity in different crystalline planes

Last post by mdsimulationgroup « Thu May 23, 2019 2:44 pm
Posted in Response calculations

by mdsimulationgroup » Thu May 23, 2019 2:44 pm » in Response calculations

0 Replies

1631 Views

Last post by mdsimulationgroup
Thu May 23, 2019 2:44 pm
electrical conductivity in different crystalline planes

Last post by mdsimulationgroup « Thu May 23, 2019 2:44 pm
Posted in Ground state

by mdsimulationgroup » Thu May 23, 2019 2:44 pm » in Ground state

0 Replies

1722 Views

Last post by mdsimulationgroup
Thu May 23, 2019 2:44 pm
Strange spin-component DOS with spin-orbit coupling

Last post by JunqingXu « Sun Apr 14, 2019 2:51 am
Posted in Ground state

by JunqingXu » Sun Apr 14, 2019 2:51 am » in Ground state

0 Replies

1897 Views

Last post by JunqingXu
Sun Apr 14, 2019 2:51 am
3 PhD and 1 postdoctoral positions related to ABINIT

Last post by gonze « Wed Apr 10, 2019 4:43 pm
Posted in Jobs and Other Announcements

by gonze » Wed Apr 10, 2019 4:43 pm » in Jobs and Other Announcements

0 Replies

3187 Views

Last post by gonze
Wed Apr 10, 2019 4:43 pm
Error message for double definition of tolXXX [SOLVED]

Last post by mverstra « Mon Apr 01, 2019 2:05 pm
Posted in Ground state

by mverstra » Mon Apr 01, 2019 2:05 pm » in Ground state

0 Replies

2747 Views

Last post by mverstra
Mon Apr 01, 2019 2:05 pm

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