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Failed using new 'structure' variable
|
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2
|
33
|
June 27, 2024
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Atomic forces not decreasing for structural optimization
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0
|
43
|
June 24, 2024
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Structure optimization problem. Current rprimd gives negative (R1 x R2) . R3
|
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2
|
70
|
June 20, 2024
|
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Spgroup 151 not respecting Wyckoff multiplicity
|
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2
|
75
|
June 17, 2024
|
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Abinit processes not terminating on job finish
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5
|
77
|
June 10, 2024
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Unintentional symmetry breaking in unit cell convergece
|
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3
|
109
|
May 27, 2024
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Abinit interface to Wannier90 code for spinor wave functions
|
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4
|
139
|
May 1, 2024
|
|
Charge transfer calculation (between molecule and substrate) using the AIM utility (Bader charge analysis)
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4
|
612
|
April 28, 2024
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|
K-points for (111) surface BZ
|
|
2
|
88
|
April 24, 2024
|
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Decomposition of magnetization in mixalch calculation
|
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1
|
81
|
April 9, 2024
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Abinit getting stuck at 1st iteration
|
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4
|
81
|
April 1, 2024
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Not getting degenrate m-resolved DOS for t2g and eg orbitals of SrVO3 in real spherical harmonic basis
|
|
5
|
137
|
April 1, 2024
|
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Paral_kgb 1 not working with bands / plane-waves
|
|
3
|
116
|
March 22, 2024
|
|
Parallel fallbacks Netcdf
|
|
19
|
297
|
March 18, 2024
|
|
Issues with Relaxing a Ni(119) Slab
|
|
10
|
154
|
March 13, 2024
|
|
Convergence problem for icutcoul
|
|
2
|
221
|
January 22, 2024
|
|
Missing file: scfo_DS3_1WF36
|
|
0
|
145
|
November 16, 2023
|
|
Large deviations in single-atom total energy calculations
|
|
3
|
209
|
November 10, 2023
|
|
Inconsistency in total energy with 2D cutoff
|
|
1
|
135
|
October 24, 2023
|
|
Hostfile to run abinit mpirun -np 32 -hostfile hosts ./abinit
|
|
1
|
158
|
October 10, 2023
|
|
How to interpret the warning "does not exist but found netcdf file with similar name."
|
|
1
|
114
|
October 6, 2023
|
|
Band structure calculation using Hybrid Functionals
|
|
0
|
240
|
September 26, 2023
|
|
Question about default parameters
|
|
0
|
98
|
September 26, 2023
|
|
Hybrids-Defects & coulomb cuttoff
|
|
0
|
159
|
September 20, 2023
|
|
Constrained relaxation, relax layers rigidly
|
|
2
|
192
|
August 19, 2023
|
|
Crash while performing positron calculation with larger vacancy
|
|
2
|
205
|
August 19, 2023
|
|
Nonlinear susceptibility calculated by HSE06
|
|
2
|
231
|
August 13, 2023
|
|
DFPT_CGWF WARNING : d2edt2 is zero, skipping update
|
|
4
|
307
|
July 29, 2023
|
|
Memory problem in positron Doppler broadening calculation
|
|
2
|
299
|
July 23, 2023
|
|
How do I get the same orientation of the lattice?
|
|
6
|
311
|
July 24, 2023
|