The CASINO program

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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

137982 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

87597 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

52319 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

69657 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

45902 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

57729 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

45384 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

43997 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

48147 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

64764 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

55315 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

41506 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

40781 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

27434 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

25825 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

37844 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

20319 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

39810 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

19737 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

16154 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

27346 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

16292 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

28074 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

48254 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

24625 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

29943 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

26212 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

13280 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

33803 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

22432 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

19229 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

51224 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

12507 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

13287 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

31282 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

29659 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

18270 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

13712 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

24228 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

34719 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

20134 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

34104 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

15777 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

28728 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

12013 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

18311 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

23510 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

18258 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

63784 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

25707 Views

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

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