The CASINO program

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Pseudopotential problems

Last post by Vladimir_Konjkov « Thu May 21, 2015 7:28 am
Replies: 2
by Yun_Pen_Wang » Tue Aug 12, 2014 3:39 am

2 Replies

14810 Views

Last post by Vladimir_Konjkov
Thu May 21, 2015 7:28 am
Cubane (C8H8) VMC

Last post by Mike Towler « Sun Apr 19, 2015 9:05 pm
Replies: 7
by Vladimir_Konjkov » Thu Apr 16, 2015 1:21 pm

7 Replies

24867 Views

Last post by Mike Towler
Sun Apr 19, 2015 9:05 pm
a sharp rise in energy

Last post by Mike Towler « Fri Mar 27, 2015 4:41 pm
Replies: 5
by s.nasiri » Sun Mar 22, 2015 4:05 pm

5 Replies

17829 Views

Last post by Mike Towler
Fri Mar 27, 2015 4:41 pm
FREE_ORBS ?

Last post by Sharma_Omprakash « Fri Mar 27, 2015 8:22 am
Replies: 4
by Sharma_Omprakash » Wed Mar 25, 2015 9:13 am

4 Replies

15967 Views

Last post by Sharma_Omprakash
Fri Mar 27, 2015 8:22 am
Questions on Ps2 example

Last post by Neil Drummond « Tue Mar 24, 2015 5:18 am
Replies: 1
by Dmitry_Zvezhinsky » Sat Mar 21, 2015 10:16 am

1 Replies

10734 Views

Last post by Neil Drummond
Tue Mar 24, 2015 5:18 am
Unrecognized value of INTERACTION.

Last post by vallico « Thu Mar 19, 2015 5:21 pm
Replies: 7
by Kolodziejczyk » Thu Mar 19, 2015 4:40 pm

7 Replies

21837 Views

Last post by vallico
Thu Mar 19, 2015 5:21 pm
Spin-orbit pseudopotential

Last post by perez2014 « Tue Mar 10, 2015 1:58 pm
Replies: 2
by varelse » Sun Aug 03, 2014 2:25 pm

2 Replies

14228 Views

Last post by perez2014
Tue Mar 10, 2015 1:58 pm
LOCPOT = local_energy.dat

Last post by Neil Drummond « Tue Mar 03, 2015 3:57 pm
Replies: 1
by Ryan_McAvoy » Mon Mar 02, 2015 4:11 pm

1 Replies

11453 Views

Last post by Neil Drummond
Tue Mar 03, 2015 3:57 pm
Is the Newest Standard CASINO Program CASINO_2.12.1

Last post by Mike Towler « Fri Feb 27, 2015 3:33 pm
Replies: 1
by Xiong_Yan » Fri Feb 27, 2015 3:22 pm

1 Replies

11670 Views

Last post by Mike Towler
Fri Feb 27, 2015 3:33 pm
PTM Utility

Last post by Kayahan « Mon Feb 23, 2015 2:09 am
Replies: 2
by Kayahan » Wed Feb 18, 2015 9:35 pm

2 Replies

13270 Views

Last post by Kayahan
Mon Feb 23, 2015 2:09 am
Questions on the structure of Gaussian-type orbitals w.f.

Last post by Mike Towler « Tue Jan 27, 2015 2:11 am
Replies: 1
by Dmitry_Zvezhinsky » Mon Jan 26, 2015 7:12 pm

1 Replies

11887 Views

Last post by Mike Towler
Tue Jan 27, 2015 2:11 am
scaling of casino

Last post by Katharina Doblhoff « Mon Dec 01, 2014 3:07 pm
Replies: 4
by Katharina Doblhoff » Fri Nov 28, 2014 1:59 pm

4 Replies

16381 Views

Last post by Katharina Doblhoff
Mon Dec 01, 2014 3:07 pm
varmin_linjas stops execution

Last post by Neil Drummond « Fri Nov 28, 2014 11:56 pm
Replies: 1
by Katharina Doblhoff » Wed Nov 26, 2014 10:21 am

1 Replies

11107 Views

Last post by Neil Drummond
Fri Nov 28, 2014 11:56 pm
bwfn from pw-scf

Last post by Katharina Doblhoff « Fri Nov 28, 2014 1:14 pm
Replies: 1
by Katharina Doblhoff » Wed Nov 19, 2014 11:38 am

1 Replies

11589 Views

Last post by Katharina Doblhoff
Fri Nov 28, 2014 1:14 pm
Hugepages error

Last post by Mike Towler « Mon Nov 17, 2014 5:09 pm
Replies: 1
by Kayahan » Tue Nov 11, 2014 7:35 pm

1 Replies

12607 Views

Last post by Mike Towler
Mon Nov 17, 2014 5:09 pm
Reblock convergence with large number of walkers

Last post by Neil Drummond « Mon Oct 06, 2014 9:56 pm
Replies: 1
by Kayahan » Mon Oct 06, 2014 5:01 pm

1 Replies

11602 Views

Last post by Neil Drummond
Mon Oct 06, 2014 9:56 pm
backflow transformation for N2

Last post by Fan_Wang « Tue Sep 30, 2014 4:18 am
Replies: 2
by Fan_Wang » Sun Sep 28, 2014 3:41 am

2 Replies

14270 Views

Last post by Fan_Wang
Tue Sep 30, 2014 4:18 am
Molecular Density?

Last post by varelse « Sun Sep 28, 2014 11:00 pm
Replies: 3
by Kayahan » Sat Sep 27, 2014 3:08 pm

3 Replies

16133 Views

Last post by varelse
Sun Sep 28, 2014 11:00 pm
Question from kindergarten – electron in a potential well

Last post by Dmitry_Zvezhinsky « Sat Sep 27, 2014 12:29 pm
Replies: 1
by Dmitry_Zvezhinsky » Sat Aug 30, 2014 7:24 pm

1 Replies

12273 Views

Last post by Dmitry_Zvezhinsky
Sat Sep 27, 2014 12:29 pm
COPY_CONFIG_FILE

Last post by Kayahan « Fri Sep 26, 2014 6:02 pm
Replies: 4
by Kayahan » Thu Sep 25, 2014 12:57 am

4 Replies

18242 Views

Last post by Kayahan
Fri Sep 26, 2014 6:02 pm
Pseudopotential errors

Last post by varelse « Sat Sep 20, 2014 9:26 pm
Replies: 4
by varelse » Tue Sep 16, 2014 5:04 pm

4 Replies

18946 Views

Last post by varelse
Sat Sep 20, 2014 9:26 pm
CASINO pseudopotential bases in DFT

Last post by Mike Towler « Thu Aug 14, 2014 6:50 am
Replies: 6
by varelse » Sat Aug 02, 2014 8:20 pm

6 Replies

23352 Views

Last post by Mike Towler
Thu Aug 14, 2014 6:50 am
how to update slater matrix and how to find the determinate

Last post by Mike Towler « Thu Aug 14, 2014 6:18 am
Replies: 1
by Navneet_Singh » Tue Aug 05, 2014 10:58 am

1 Replies

12720 Views

Last post by Mike Towler
Thu Aug 14, 2014 6:18 am
Systematic errors due to pseudopotentials

Last post by Dario_Alfe « Mon May 26, 2014 9:32 am
Replies: 3
by Philip_Hoggan » Fri May 23, 2014 12:18 pm

3 Replies

16844 Views

Last post by Dario_Alfe
Mon May 26, 2014 9:32 am
Error: compute_multiplcities

Last post by Mike Towler « Sun May 18, 2014 5:06 pm
Replies: 5
by varelse » Thu May 15, 2014 10:46 pm

5 Replies

23107 Views

Last post by Mike Towler
Sun May 18, 2014 5:06 pm
Writing wave functions "by hand"

Last post by Dmitry_Zvezhinsky « Sun May 18, 2014 7:09 am
Replies: 2
by Dmitry_Zvezhinsky » Sat May 17, 2014 6:27 pm

2 Replies

16569 Views

Last post by Dmitry_Zvezhinsky
Sun May 18, 2014 7:09 am
calculate the condensate fraction of excitons

Last post by braulio « Fri May 16, 2014 2:07 pm
Replies: 3
by braulio » Thu May 15, 2014 6:39 am

3 Replies

18383 Views

Last post by braulio
Fri May 16, 2014 2:07 pm
finite size corrections in 2D

Last post by Mike Towler « Sun May 11, 2014 8:24 am
Replies: 6
by Dario_Alfe » Tue May 06, 2014 2:52 pm

6 Replies

25714 Views

Last post by Mike Towler
Sun May 11, 2014 8:24 am
CHECK_NN, CHECK_KE

Last post by Mike Towler « Tue May 06, 2014 7:42 pm
Replies: 10
by varelse » Tue Mar 11, 2014 9:13 am
1

2
10 Replies

45472 Views

Last post by Mike Towler
Tue May 06, 2014 7:42 pm
Compiling CASINO in Windows 7

Last post by Mike Towler « Mon Apr 28, 2014 11:16 pm
Replies: 25
by Amir_Shamkhali » Thu Mar 20, 2014 12:02 pm
1

2

3
25 Replies

91186 Views

Last post by Mike Towler
Mon Apr 28, 2014 11:16 pm
NCORE parameter

Last post by Mike Towler « Mon Apr 21, 2014 12:16 pm
Replies: 9
by Kayahan » Thu Apr 17, 2014 2:04 am

9 Replies

34227 Views

Last post by Mike Towler
Mon Apr 21, 2014 12:16 pm
Transferring a simulation to a different machine

Last post by Mike Towler « Tue Mar 25, 2014 10:32 am
Replies: 2
by Philip_Hoggan » Fri Mar 21, 2014 5:05 pm

2 Replies

16716 Views

Last post by Mike Towler
Tue Mar 25, 2014 10:32 am
CASINO in a dielectric medium

Last post by Neil Drummond « Tue Mar 11, 2014 10:48 pm
Replies: 1
by Braulio_Brito » Wed Mar 05, 2014 2:54 pm

1 Replies

11961 Views

Last post by Neil Drummond
Tue Mar 11, 2014 10:48 pm
VMC energies explode

Last post by Mike Towler « Tue Mar 04, 2014 9:38 pm
Replies: 5
by Christopher_Eames » Tue Mar 04, 2014 4:22 pm

5 Replies

25686 Views

Last post by Mike Towler
Tue Mar 04, 2014 9:38 pm
Charge density for finite molecules

Last post by Yasmine_AlHamdani « Fri Feb 28, 2014 10:22 am
Replies: 4
by Yasmine_AlHamdani » Fri Feb 21, 2014 5:20 pm

4 Replies

23448 Views

Last post by Yasmine_AlHamdani
Fri Feb 28, 2014 10:22 am
Error reading file with the skip routine

Last post by Mike Towler « Tue Feb 25, 2014 3:43 pm
Replies: 3
by Christopher_Eames » Tue Feb 25, 2014 1:06 pm

3 Replies

18920 Views

Last post by Mike Towler
Tue Feb 25, 2014 3:43 pm
Long equilibration

Last post by varelse « Thu Feb 20, 2014 11:41 am
Replies: 16
by varelse » Thu Feb 06, 2014 6:58 pm
1

2
16 Replies

61077 Views

Last post by varelse
Thu Feb 20, 2014 11:41 am
Installation problems

Last post by varelse « Thu Feb 06, 2014 7:01 pm
Replies: 6
by varelse » Tue Feb 04, 2014 12:54 am

6 Replies

25607 Views

Last post by varelse
Thu Feb 06, 2014 7:01 pm
complex_wf=T

Last post by Mike Towler « Mon Feb 03, 2014 11:41 pm
Replies: 6
by Dario_Alfe » Thu Jan 30, 2014 10:53 am

6 Replies

27707 Views

Last post by Mike Towler
Mon Feb 03, 2014 11:41 pm
New vs. old keywords

Last post by Mike Towler « Wed Jan 29, 2014 2:29 pm
Replies: 7
by Mike Towler » Wed Jan 22, 2014 4:38 pm

7 Replies

30417 Views

Last post by Mike Towler
Wed Jan 29, 2014 2:29 pm
Low lying states in a transition metal oxide

Last post by Mike Towler « Tue Jan 28, 2014 1:01 pm
Replies: 10
by Christopher_Eames » Mon Jan 06, 2014 1:35 pm
1

2
10 Replies

51731 Views

Last post by Mike Towler
Tue Jan 28, 2014 1:01 pm
Zero-timestep extrapolation

Last post by Dario_Alfe « Tue Jan 14, 2014 1:45 pm
Replies: 3
by varelse » Tue Jan 14, 2014 12:49 pm

3 Replies

15240 Views

Last post by Dario_Alfe
Tue Jan 14, 2014 1:45 pm
About gaussian ang g functions

Last post by Mike Towler « Mon Jan 13, 2014 11:50 pm
Replies: 3
by Marc Segovia » Wed Jan 08, 2014 2:04 pm

3 Replies

20342 Views

Last post by Mike Towler
Mon Jan 13, 2014 11:50 pm
gaussiantoqmc test

Last post by Mike Towler « Fri Jan 03, 2014 7:05 pm
Replies: 6
by Bruno_Cramer » Sat Dec 28, 2013 8:02 pm

6 Replies

29335 Views

Last post by Mike Towler
Fri Jan 03, 2014 7:05 pm
Multiconfigurational trial wave functions from GAMESS-US

Last post by Mike Towler « Sat Nov 30, 2013 2:20 am
Replies: 8
by Andrew Powell » Fri Nov 22, 2013 10:37 pm

8 Replies

34197 Views

Last post by Mike Towler
Sat Nov 30, 2013 2:20 am
high vmc_ave_period and correlation less than 1

Last post by Neil Drummond « Fri Nov 29, 2013 3:53 pm
Replies: 1
by varelse » Thu Nov 21, 2013 1:26 pm

1 Replies

10991 Views

Last post by Neil Drummond
Fri Nov 29, 2013 3:53 pm
Rough estimate about speed of Casino

Last post by amartyabanerjee « Tue Nov 19, 2013 8:46 pm
Replies: 4
by amartyabanerjee » Tue Nov 19, 2013 12:39 am

4 Replies

19458 Views

Last post by amartyabanerjee
Tue Nov 19, 2013 8:46 pm
VMC-HF: Problem with f shell

Last post by Mike Towler « Fri Nov 08, 2013 2:52 pm
Replies: 9
by Eike Caldeweyher » Tue Sep 24, 2013 2:04 pm

9 Replies

43023 Views

Last post by Mike Towler
Fri Nov 08, 2013 2:52 pm
Stale PBS jobs

Last post by Mike Towler « Thu Nov 07, 2013 3:59 pm
Replies: 1
by defusco » Thu Nov 07, 2013 2:24 pm

1 Replies

14836 Views

Last post by Mike Towler
Thu Nov 07, 2013 3:59 pm
vmc.hist line number

Last post by varelse « Sat Oct 12, 2013 11:53 pm
Replies: 2
by varelse » Fri Oct 11, 2013 10:24 am

2 Replies

17020 Views

Last post by varelse
Sat Oct 12, 2013 11:53 pm

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