Using VASP

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Atoms escape boundary after relaxation

Last post by alexey.tal « Thu Aug 10, 2023 8:23 am
Replies: 1
by Seunghwan_Kwon » Thu Aug 10, 2023 2:35 am

1 Replies

2962 Views

Last post by alexey.tal
Thu Aug 10, 2023 8:23 am
internal error in asa.F and in YLM3LOOKUP: L or LP > LMAXCG

Last post by ferenc_karsai « Wed Aug 09, 2023 2:54 pm
Replies: 9
by alpinnovianus » Wed Dec 07, 2022 5:18 am

9 Replies

10069 Views

Last post by ferenc_karsai
Wed Aug 09, 2023 2:54 pm
Query regarding Optical Properties Calculation for 2D Material in VASP.

Last post by alexey.tal « Wed Aug 09, 2023 7:55 am
Replies: 4
by hszhao.cn@gmail.com » Tue Aug 08, 2023 7:50 am

4 Replies

5985 Views

Last post by alexey.tal
Wed Aug 09, 2023 7:55 am
Restarting MLFF retraining

Last post by jonathan_lahnsteiner2 « Tue Aug 08, 2023 2:32 pm
Replies: 1
by sonaguluzade » Tue Aug 08, 2023 9:25 am

1 Replies

3874 Views

Last post by jonathan_lahnsteiner2
Tue Aug 08, 2023 2:32 pm
Understanding LORBIT=11

Last post by alpinnovianus « Tue Aug 08, 2023 12:17 pm
Replies: 5
by chengcheng_xiao1 » Sun Aug 14, 2022 4:31 pm

5 Replies

12177 Views

Last post by alpinnovianus
Tue Aug 08, 2023 12:17 pm
Does transition metal carbide need DFT+U?

Last post by alexey.tal « Mon Aug 07, 2023 10:03 am
Replies: 3
by Seunghwan_Kwon » Thu Aug 03, 2023 2:04 pm

3 Replies

4787 Views

Last post by alexey.tal
Mon Aug 07, 2023 10:03 am
HF calculations with ICHARG>10

Last post by alexey.tal « Fri Aug 04, 2023 1:42 pm
Replies: 1
by biduri » Fri Aug 04, 2023 4:05 am

1 Replies

3731 Views

Last post by alexey.tal
Fri Aug 04, 2023 1:42 pm
Obtaining Piezoelectric Stress Tensor for a Strained Monolayer with GGA+SOC by DFPT

Last post by Nishat Tasnim Hiramony « Fri Aug 04, 2023 7:29 am
Replies: 5
by Nishat Tasnim Hiramony » Mon Jul 17, 2023 7:46 am

5 Replies

5757 Views

Last post by Nishat Tasnim Hiramony
Fri Aug 04, 2023 7:29 am
Different velocity information py4vasp vs outpu

Last post by alexey.tal « Tue Aug 01, 2023 3:45 pm
Replies: 9
by burakgurlek » Mon Jul 31, 2023 4:52 pm

9 Replies

8349 Views

Last post by alexey.tal
Tue Aug 01, 2023 3:45 pm
Calculations are not converging after Electric field is applied

Last post by jonathan_lahnsteiner2 « Fri Jul 28, 2023 11:06 pm
Replies: 3
by nirmal_ganguli2 » Fri Jul 14, 2023 9:48 am

3 Replies

5580 Views

Last post by jonathan_lahnsteiner2
Fri Jul 28, 2023 11:06 pm
Performance issue with MBJ functional in vasp6.3.2

Last post by fabien_tran1 « Fri Jul 28, 2023 11:34 am
Replies: 3
by ralf_tonner1 » Wed Jul 26, 2023 2:58 pm

3 Replies

4492 Views

Last post by fabien_tran1
Fri Jul 28, 2023 11:34 am
Discrepancy in wiki with LMAXMIX and LMAXTAU?

Last post by jonathan_lahnsteiner2 « Wed Jul 26, 2023 12:10 pm
Replies: 3
by matthewkuner » Fri Jul 14, 2023 6:57 pm

3 Replies

4455 Views

Last post by jonathan_lahnsteiner2
Wed Jul 26, 2023 12:10 pm
The ability to fix lattice vector component(s)/stress tensor component(s) during relaxation in VASP.

Last post by pedro_melo « Mon Jul 24, 2023 9:40 am
Replies: 1
by hszhao.cn@gmail.com » Tue Jul 18, 2023 1:44 pm

1 Replies

3177 Views

Last post by pedro_melo
Mon Jul 24, 2023 9:40 am
NGX getting changed by VASP without adequate warning?

Last post by matthewkuner « Thu Jul 20, 2023 8:29 pm
Replies: 8
by matthewkuner » Thu Jul 06, 2023 11:57 pm

8 Replies

8256 Views

Last post by matthewkuner
Thu Jul 20, 2023 8:29 pm
Parallelization of MD Simulation

Last post by burakgurlek « Thu Jul 20, 2023 3:20 pm
Replies: 7
by burakgurlek » Thu Jun 15, 2023 11:23 am

7 Replies

7041 Views

Last post by burakgurlek
Thu Jul 20, 2023 3:20 pm
KILLED BY SIGNAL: 9 (Killed) during NpT simulation

Last post by kai_oshiro « Thu Jul 20, 2023 7:42 am
Replies: 2
by kai_oshiro » Wed Jul 12, 2023 6:45 am

2 Replies

20950 Views

Last post by kai_oshiro
Thu Jul 20, 2023 7:42 am
Failed in tutorial

Last post by koun_shirai « Tue Jul 18, 2023 2:26 am
Replies: 2
by koun_shirai » Mon Jul 17, 2023 3:06 am

2 Replies

3283 Views

Last post by koun_shirai
Tue Jul 18, 2023 2:26 am
spin orbit coupling - error reading wavecar: the number of plane wave coefficients is double in the ncl run

Last post by jonathan_lahnsteiner2 « Mon Jul 17, 2023 12:51 pm
Replies: 7
by alpinnovianus » Thu Jul 13, 2023 3:13 pm

7 Replies

8997 Views

Last post by jonathan_lahnsteiner2
Mon Jul 17, 2023 12:51 pm
Can LPLANE affect results?

Last post by jonathan_lahnsteiner2 « Mon Jul 17, 2023 5:44 am
Replies: 1
by matthewkuner » Fri Jul 14, 2023 9:41 pm

1 Replies

2637 Views

Last post by jonathan_lahnsteiner2
Mon Jul 17, 2023 5:44 am
Should I do DFT+U approach in AIMD tor transition metal??

Last post by jonathan_lahnsteiner2 « Mon Jul 17, 2023 5:35 am
Replies: 1
by Seunghwan_Kwon » Sat Jul 15, 2023 7:50 pm

1 Replies

2935 Views

Last post by jonathan_lahnsteiner2
Mon Jul 17, 2023 5:35 am

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