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- Marking answers for solved issues
by pouillon » Fri Aug 09, 2013 12:56 pm - 0 Replies
- 39878 Views
- Last post by pouillon
Fri Aug 09, 2013 12:56 pm
- Marking answers for solved issues
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- Topics
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- Structure optimisation stops
by wojtek » Sun Jul 07, 2019 11:45 am
- 2 Replies
- 48 Views
- Last post by wojtek
Sun Jul 14, 2019 7:30 am
- Structure optimisation stops
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- State of hybrid functionals? (B3LYP and HSE06)
by fhssn1 » Thu Jul 04, 2019 12:48 am - 1 Replies
- 41 Views
- Last post by fhssn1
Thu Jul 04, 2019 9:23 pm
- State of hybrid functionals? (B3LYP and HSE06)
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- Progressive worsening of SCF convergence [SOLVED]
by mstengel » Thu Jun 20, 2019 12:57 pm
- 3 Replies
- 124 Views
- Last post by mstengel
Mon Jul 01, 2019 5:10 pm
- Progressive worsening of SCF convergence [SOLVED]
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- Fixed Angle structural optimization [SOLVED]
by jlwindy » Mon Apr 29, 2019 3:00 pm - 2 Replies
- 151 Views
- Last post by jlwindy
Mon Jun 17, 2019 2:20 pm
- Fixed Angle structural optimization [SOLVED]
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- Convergence of SCF cycle gets worse and worse
by jhr0311 » Wed Jun 05, 2019 6:53 pm - 5 Replies
- 181 Views
- Last post by pomax
Fri Jun 14, 2019 8:58 pm
- Convergence of SCF cycle gets worse and worse
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- Some questions about slab calculations [SOLVED]
by domakani » Tue Feb 26, 2019 6:56 pm
- 8 Replies
- 517 Views
- Last post by domakani
Wed Jun 12, 2019 2:46 pm
- Some questions about slab calculations [SOLVED]
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- Non-orthogonal Constrained Lattice Optimization
by aohara1986 » Tue Jun 11, 2019 7:32 pm - 0 Replies
- 66 Views
- Last post by aohara1986
Tue Jun 11, 2019 7:32 pm
- Non-orthogonal Constrained Lattice Optimization
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- String Calculation issue with pawovlp [SOLVED]
by ketong » Wed May 08, 2019 4:16 am
- 5 Replies
- 285 Views
- Last post by ebousquet
Wed May 15, 2019 4:57 pm
- String Calculation issue with pawovlp [SOLVED]
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- Wrong DOS plot of graphene
by Seba Darshan » Sat Aug 01, 2015 11:08 am
- 5 Replies
- 1597 Views
- Last post by ebousquet
Sat May 11, 2019 8:33 am
- Wrong DOS plot of graphene
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- Structural optimization
by jlwindy » Fri Apr 12, 2019 1:33 pm - 3 Replies
- 273 Views
- Last post by ebousquet
Fri May 10, 2019 10:33 pm
- Structural optimization
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- Again issue with pawovlp
by woffermans » Wed Dec 05, 2018 3:16 pm - 8 Replies
- 808 Views
- Last post by ketong
Wed May 08, 2019 3:47 am
- Again issue with pawovlp
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- Wrong lifetime of Positron in layered material
by ZhishuoHuang » Wed Mar 27, 2019 12:31 pm - 2 Replies
- 182 Views
- Last post by ZhishuoHuang
Mon Apr 08, 2019 2:51 pm
- Wrong lifetime of Positron in layered material
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- Problems with convergence of wide ribbons
by CHILL » Thu Mar 28, 2019 5:51 pm
- 3 Replies
- 213 Views
- Last post by ebousquet
Tue Apr 02, 2019 4:46 pm
- Problems with convergence of wide ribbons
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- Error message for double definition of tolXXX [SOLVED]
by mverstra » Mon Apr 01, 2019 2:05 pm - 0 Replies
- 120 Views
- Last post by mverstra
Mon Apr 01, 2019 2:05 pm
- Error message for double definition of tolXXX [SOLVED]
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- Calculation in Gamma point only !!!
by rogwar » Wed Mar 20, 2019 12:04 pm - 1 Replies
- 148 Views
- Last post by ebousquet
Thu Mar 21, 2019 1:43 pm
- Calculation in Gamma point only !!!
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- output file of total energy vs acell
by BAMGBOSE, M. K. » Fri Jul 13, 2012 1:19 am - 4 Replies
- 1252 Views
- Last post by shalom
Mon Mar 18, 2019 3:55 am
- output file of total energy vs acell
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- SCF at small ecut and restart at larger ecut?
by mdsimulationgroup » Sun Mar 10, 2019 2:21 pm - 0 Replies
- 148 Views
- Last post by mdsimulationgroup
Sun Mar 10, 2019 2:21 pm
- SCF at small ecut and restart at larger ecut?
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- Pressure parameters [SOLVED]
by jlwindy » Tue Feb 19, 2019 12:35 pm - 4 Replies
- 323 Views
- Last post by jlwindy
Sun Mar 03, 2019 8:37 am
- Pressure parameters [SOLVED]
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- restarting scf calculation with a different set of kpoints [SOLVED]
by ryne60 » Fri Mar 01, 2019 2:58 pm - 2 Replies
- 207 Views
- Last post by ryne60
Fri Mar 01, 2019 4:26 pm
- restarting scf calculation with a different set of kpoints [SOLVED]
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- rprim and spacegroup [SOLVED]
by elia » Sun Feb 17, 2019 7:43 pm
- 5 Replies
- 395 Views
- Last post by elia
Thu Feb 28, 2019 5:38 am
- rprim and spacegroup [SOLVED]
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- Problems obtaining EOS [SOLVED]
by AntonF » Wed Feb 06, 2019 1:52 pm - 2 Replies
- 336 Views
- Last post by AntonF
Fri Feb 22, 2019 12:14 pm
- Problems obtaining EOS [SOLVED]
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- The rhombohedral phase PZT
by jlwindy » Tue Feb 19, 2019 8:56 am - 1 Replies
- 165 Views
- Last post by jlwindy
Thu Feb 21, 2019 4:14 pm
- The rhombohedral phase PZT
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- ABINIT Documentation is insufficient
by woffermans » Thu Jan 31, 2019 11:48 am - 4 Replies
- 304 Views
- Last post by woffermans
Tue Feb 05, 2019 11:45 am
- ABINIT Documentation is insufficient
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- FCC and BCC non primitive unit cell
by Hola » Wed Jan 30, 2019 6:13 pm - 1 Replies
- 204 Views
- Last post by ebousquet
Fri Feb 01, 2019 7:00 pm
- FCC and BCC non primitive unit cell
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- Error: About to overwrite gbound array (FFT mesh too small)
by jbarrat » Tue Dec 18, 2018 12:50 am - 1 Replies
- 300 Views
- Last post by en victory
Thu Jan 31, 2019 4:51 am
- Error: About to overwrite gbound array (FFT mesh too small)
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