The CASINO program

New Topic

171 topics

Topics

Replies

Views

Last post

varmin gives NaN

Last post by Katharina Doblhoff « Fri Aug 25, 2017 1:33 pm
Replies: 12
by Katharina Doblhoff » Thu Aug 24, 2017 8:10 am
1

2
12 Replies

144448 Views

Last post by Katharina Doblhoff
Fri Aug 25, 2017 1:33 pm
Diborane Jastrow optimization

Last post by Pablo_Lopez_Rios « Thu Aug 24, 2017 9:09 am
Replies: 7
by Vladimir_Konjkov » Wed Aug 23, 2017 5:39 am

7 Replies

90602 Views

Last post by Pablo_Lopez_Rios
Thu Aug 24, 2017 9:09 am
envmc matrix inversion not converged

Last post by Katharina Doblhoff « Fri Aug 11, 2017 8:31 am
Replies: 1
by Katharina Doblhoff » Tue Jul 11, 2017 2:59 pm

1 Replies

53522 Views

Last post by Katharina Doblhoff
Fri Aug 11, 2017 8:31 am
Invalid shell type specified in basis

Last post by Mike Towler « Thu Jul 13, 2017 10:04 am
Replies: 4
by s.nasiri » Wed Jul 12, 2017 1:37 pm

4 Replies

71705 Views

Last post by Mike Towler
Thu Jul 13, 2017 10:04 am
request for additional rule in CASL JASTROW

Last post by Vladimir_Konjkov « Thu Jul 13, 2017 8:33 am
Replies: 1
by Vladimir_Konjkov » Fri Jun 23, 2017 2:15 pm

1 Replies

46900 Views

Last post by Vladimir_Konjkov
Thu Jul 13, 2017 8:33 am
runtime error for 12 determinants wfn

Last post by Vladimir_Konjkov « Thu Jul 06, 2017 1:14 pm
Replies: 5
by Vladimir_Konjkov » Fri Jun 30, 2017 1:18 pm

5 Replies

59162 Views

Last post by Vladimir_Konjkov
Thu Jul 06, 2017 1:14 pm
Rules for term Rank: [ 3, 1 ]

Last post by Vladimir_Konjkov « Thu May 18, 2017 10:05 am
Replies: 2
by Vladimir_Konjkov » Thu May 18, 2017 8:39 am

2 Replies

46480 Views

Last post by Vladimir_Konjkov
Thu May 18, 2017 10:05 am
Indexes in correlation.data file

Last post by Vladimir_Konjkov « Sun Apr 30, 2017 2:26 am
Replies: 2
by Vladimir_Konjkov » Sat Apr 29, 2017 5:24 pm

2 Replies

45103 Views

Last post by Vladimir_Konjkov
Sun Apr 30, 2017 2:26 am
Optimization of pairing orbitals for symmetric e-h bilayer.

Last post by Sharma_Omprakash « Fri Mar 31, 2017 2:04 pm
Replies: 5
by Sharma_Omprakash » Fri Mar 03, 2017 11:29 am

5 Replies

50040 Views

Last post by Sharma_Omprakash
Fri Mar 31, 2017 2:04 pm
Regarding walltime for long queue

Last post by Neil Drummond « Thu Mar 30, 2017 10:59 am
Replies: 9
by vinod_ashokan » Fri Mar 03, 2017 6:49 am

9 Replies

68000 Views

Last post by Neil Drummond
Thu Mar 30, 2017 10:59 am
runqmc stops without any error.

Last post by Neil Drummond « Sun Jan 08, 2017 8:36 pm
Replies: 7
by Sharma_Omprakash » Sat Jan 07, 2017 4:55 pm

7 Replies

57411 Views

Last post by Neil Drummond
Sun Jan 08, 2017 8:36 pm
getdet script

Last post by Pablo_Lopez_Rios « Wed Dec 28, 2016 4:22 pm
Replies: 5
by s.nasiri » Tue Dec 27, 2016 5:50 pm

5 Replies

43341 Views

Last post by Pablo_Lopez_Rios
Wed Dec 28, 2016 4:22 pm
Orbital optimization of the electron-hole system

Last post by braulio « Fri Dec 23, 2016 12:19 pm
Replies: 5
by braulio » Wed Nov 23, 2016 4:19 pm

5 Replies

42548 Views

Last post by braulio
Fri Dec 23, 2016 12:19 pm
Using casino for nuclear physics

Last post by Shiv Upadhyay « Thu Dec 22, 2016 8:45 pm
Replies: 1
by Shamil » Thu Dec 22, 2016 7:10 pm

1 Replies

28236 Views

Last post by Shiv Upadhyay
Thu Dec 22, 2016 8:45 pm
Simple question about twistav_pwscf script

Last post by Tomohiro Ichibha « Tue Dec 20, 2016 8:01 am
Replies: 1
by Tomohiro Ichibha » Sat Dec 10, 2016 6:36 am

1 Replies

26639 Views

Last post by Tomohiro Ichibha
Tue Dec 20, 2016 8:01 am
Question about dtdmc

Last post by Ryan_Hunt « Mon Dec 19, 2016 7:01 pm
Replies: 5
by Ivan_Veloso » Mon Dec 19, 2016 12:20 pm

5 Replies

39521 Views

Last post by Ryan_Hunt
Mon Dec 19, 2016 7:01 pm
[Known Bug] Warning for numerical orbital users

Last post by Mike Towler « Mon Nov 21, 2016 12:10 pm
Replies: 1
by Ryan_Hunt » Fri Nov 18, 2016 6:06 pm

1 Replies

21154 Views

Last post by Mike Towler
Mon Nov 21, 2016 12:10 pm
The blip trial wave function

Last post by Neil Drummond « Wed Nov 02, 2016 10:24 pm
Replies: 7
by Nguyen_Oanh » Mon Oct 31, 2016 4:54 am

7 Replies

41835 Views

Last post by Neil Drummond
Wed Nov 02, 2016 10:24 pm
Problem with runqmc script

Last post by Jonasz_Sowada « Sat Oct 29, 2016 7:15 pm
Replies: 2
by Jonasz_Sowada » Sat Oct 22, 2016 9:20 pm

2 Replies

20731 Views

Last post by Jonasz_Sowada
Sat Oct 29, 2016 7:15 pm
Compiling CASINO on Bluegene/Cetus

Last post by Kayahan « Thu Oct 27, 2016 7:24 pm
Replies: 1
by Kayahan » Fri Sep 30, 2016 3:35 pm

1 Replies

16982 Views

Last post by Kayahan
Thu Oct 27, 2016 7:24 pm
Calc. dying with memory issues after exec. of several blocks

Last post by Katharina Doblhoff « Thu Oct 27, 2016 6:43 am
Replies: 5
by Katharina Doblhoff » Tue Oct 25, 2016 11:55 am

5 Replies

28883 Views

Last post by Katharina Doblhoff
Thu Oct 27, 2016 6:43 am
Errors in Dos format

Last post by Mike Towler « Wed Oct 26, 2016 9:18 am
Replies: 1
by Nguyen_Oanh » Wed Oct 26, 2016 7:15 am

1 Replies

17090 Views

Last post by Mike Towler
Wed Oct 26, 2016 9:18 am
The eror from the trial wave function from Quantum espresso

Last post by Nguyen_Oanh « Tue Oct 18, 2016 10:46 am
Replies: 7
by Nguyen_Oanh » Tue Oct 18, 2016 6:27 am

7 Replies

30039 Views

Last post by Nguyen_Oanh
Tue Oct 18, 2016 10:46 am
How to draw band gap of sillicon from resulst

Last post by Nguyen_Oanh « Fri Sep 23, 2016 4:37 am
Replies: 10
by Nguyen_Oanh » Tue Sep 13, 2016 1:05 am
1

2
10 Replies

51954 Views

Last post by Nguyen_Oanh
Fri Sep 23, 2016 4:37 am
Peak at block length v.s. on-the-fly method

Last post by Katharina Doblhoff « Tue Aug 30, 2016 2:03 pm
Replies: 5
by Tomohiro Ichibha » Sat Aug 27, 2016 1:15 pm

5 Replies

26095 Views

Last post by Katharina Doblhoff
Tue Aug 30, 2016 2:03 pm
Simulation cell and primitive cell

Last post by Sharma_Omprakash « Wed Aug 10, 2016 10:22 am
Replies: 5
by Jhalak » Tue Jun 18, 2013 2:02 pm

5 Replies

31539 Views

Last post by Sharma_Omprakash
Wed Aug 10, 2016 10:22 am
Twist averaging and wfn conversion in CRYSTAL09

Last post by Mike Towler « Mon Aug 01, 2016 9:03 pm
Replies: 5
by Kayahan » Fri Jul 29, 2016 5:35 pm

5 Replies

27865 Views

Last post by Mike Towler
Mon Aug 01, 2016 9:03 pm
CASINO installation problem

Last post by Shiv Upadhyay « Tue Jul 19, 2016 12:23 am
Replies: 1
by Victor_Pina » Mon Jul 18, 2016 8:23 pm

1 Replies

14074 Views

Last post by Shiv Upadhyay
Tue Jul 19, 2016 12:23 am
varmin, varmin-linjas

Last post by Katharina Doblhoff « Mon Jul 04, 2016 2:46 pm
Replies: 8
by Katharina Doblhoff » Mon Jul 04, 2016 7:51 am

8 Replies

35890 Views

Last post by Katharina Doblhoff
Mon Jul 04, 2016 2:46 pm
Plotting charge density isosurface

Last post by Samkchang « Wed Jun 29, 2016 10:08 am
Replies: 2
by Kayahan » Wed Feb 19, 2014 10:26 pm

2 Replies

23343 Views

Last post by Samkchang
Wed Jun 29, 2016 10:08 am
Jastrow H-term for Positronic Systems

Last post by Mike Towler « Tue May 31, 2016 8:51 pm
Replies: 3
by abd43 » Thu May 26, 2016 5:21 pm

3 Replies

20410 Views

Last post by Mike Towler
Tue May 31, 2016 8:51 pm
How to determine multideterminant coefficients ?

Last post by zhaominjia « Sat May 28, 2016 8:13 am
Replies: 10
by zhaominjia » Thu May 19, 2016 12:05 pm
1

2
10 Replies

55656 Views

Last post by zhaominjia
Sat May 28, 2016 8:13 am
orbital optimized trial WFN

Last post by Vladimir_Konjkov « Tue Apr 26, 2016 4:19 am
Replies: 1
by Vladimir_Konjkov » Thu Feb 11, 2016 5:54 am

1 Replies

13316 Views

Last post by Vladimir_Konjkov
Tue Apr 26, 2016 4:19 am
SG-15 Norm Conserving PP

Last post by Katharina Doblhoff « Sat Apr 23, 2016 6:28 am
Replies: 1
by Kayahan » Fri Apr 22, 2016 8:43 pm

1 Replies

14056 Views

Last post by Katharina Doblhoff
Sat Apr 23, 2016 6:28 am
Tmoves in large systems

Last post by Kevin_Gasperich « Sat Apr 16, 2016 6:34 pm
Replies: 7
by Katharina Doblhoff » Tue Apr 12, 2016 8:07 am

7 Replies

33145 Views

Last post by Kevin_Gasperich
Sat Apr 16, 2016 6:34 pm
vmc memory usage

Last post by Mike Towler « Fri Apr 08, 2016 11:11 am
Replies: 6
by Katharina Doblhoff » Wed Mar 02, 2016 3:24 pm

6 Replies

31305 Views

Last post by Mike Towler
Fri Apr 08, 2016 11:11 am
CASINO/PWSCF interface error

Last post by Eric_Fadel « Wed Mar 16, 2016 11:42 pm
Replies: 3
by Eric_Fadel » Tue Mar 15, 2016 4:39 pm

3 Replies

19270 Views

Last post by Eric_Fadel
Wed Mar 16, 2016 11:42 pm
restarting optimization after timeout

Last post by Katharina Doblhoff « Mon Mar 14, 2016 8:30 am
Replies: 2
by Katharina Doblhoff » Fri Mar 11, 2016 2:52 pm

2 Replies

14607 Views

Last post by Katharina Doblhoff
Mon Mar 14, 2016 8:30 am
trial wavefunctions for twistaveraging

Last post by Luke_Shulenberger « Wed Mar 02, 2016 4:39 pm
Replies: 6
by Katharina Doblhoff » Tue Feb 16, 2016 12:52 pm

6 Replies

25785 Views

Last post by Luke_Shulenberger
Wed Mar 02, 2016 4:39 pm
QMC on large systems

Last post by Katharina Doblhoff « Wed Feb 10, 2016 1:02 pm
Replies: 8
by Shiv Upadhyay » Mon Jan 11, 2016 2:41 am

8 Replies

37183 Views

Last post by Katharina Doblhoff
Wed Feb 10, 2016 1:02 pm
Something about ewald fortran code

Last post by Yecheng_Zhou « Sun Jan 31, 2016 11:07 pm
Replies: 4
by Yecheng_Zhou » Fri Jan 29, 2016 2:42 am

4 Replies

21504 Views

Last post by Yecheng_Zhou
Sun Jan 31, 2016 11:07 pm
generic Jastrow

Last post by Pablo_Lopez_Rios « Mon Jan 04, 2016 9:41 am
Replies: 9
by Roman_Nazarov » Thu Aug 28, 2014 5:17 am

9 Replies

36300 Views

Last post by Pablo_Lopez_Rios
Mon Jan 04, 2016 9:41 am
Molecules adsorbed on metal surfaces

Last post by Philip_Hoggan « Wed Nov 11, 2015 5:18 pm
Replies: 2
by Mdeible » Wed Nov 11, 2015 1:53 am

2 Replies

16901 Views

Last post by Philip_Hoggan
Wed Nov 11, 2015 5:18 pm
VMC energy doesn't equal SCF one.

Last post by Mike Towler « Sat Aug 08, 2015 11:03 am
Replies: 7
by Tomohiro Ichibha » Fri Jul 10, 2015 3:21 am

7 Replies

30682 Views

Last post by Mike Towler
Sat Aug 08, 2015 11:03 am
variance minimization in Casion

Last post by Vladimir_Konjkov « Mon Jul 27, 2015 12:51 pm
Replies: 1
by Katharina Doblhoff » Mon Jul 27, 2015 12:18 pm

1 Replies

12789 Views

Last post by Vladimir_Konjkov
Mon Jul 27, 2015 12:51 pm
Probable population explosion occurs

Last post by Neil Drummond « Mon Jul 13, 2015 9:35 am
Replies: 3
by Tomohiro Ichibha » Fri Jul 10, 2015 2:42 am

3 Replies

19449 Views

Last post by Neil Drummond
Mon Jul 13, 2015 9:35 am
Exporting data from expval.dat

Last post by Lean_Peria « Sat Jul 04, 2015 2:08 pm
Replies: 5
by Lean_Peria » Wed Jun 24, 2015 7:43 am

5 Replies

24977 Views

Last post by Lean_Peria
Sat Jul 04, 2015 2:08 pm
Optimized decorrelation period

Last post by Mike Towler « Tue Jun 30, 2015 7:12 am
Replies: 3
by Katharina Doblhoff » Mon Jun 22, 2015 4:41 pm

3 Replies

19368 Views

Last post by Mike Towler
Tue Jun 30, 2015 7:12 am
Cutoff lengths in the Jastrow factor

Last post by Neil Drummond « Thu Jun 18, 2015 10:37 pm
Replies: 12
by Sweyn Asleifsson » Tue Jun 11, 2013 11:20 am
1

2
12 Replies

68038 Views

Last post by Neil Drummond
Thu Jun 18, 2015 10:37 pm
Equilibration vs statistics accumulation steps in DMC

Last post by Mike Towler « Sun Jun 07, 2015 10:01 am
Replies: 6
by Vladimir_Konjkov » Sun May 31, 2015 9:12 am

6 Replies

27674 Views

Last post by Mike Towler
Sun Jun 07, 2015 10:01 am

New Topic

171 topics

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum