The CASINO program

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[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

10694 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

16885 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

7749 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

6511 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

9803 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

6348 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

7192 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

14683 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

8237 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

11080 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

7391 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

4206 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

11826 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

8482 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

5385 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

13739 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

3570 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

3796 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

7703 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

8304 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

4693 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

3375 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

6496 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

7844 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

5110 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

7784 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

3381 Views

Last post by Philip_Hoggan
Wed Nov 11, 2015 5:18 pm
Calculation of forces in QMC

Last post by Vladimir_Konjkov « Fri Aug 14, 2015 8:09 am
Replies: 14
by Vladimir_Konjkov » Wed Apr 22, 2015 5:29 pm
1

2
14 Replies

12959 Views

Last post by Vladimir_Konjkov
Fri Aug 14, 2015 8:09 am
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

7138 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

3356 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

4808 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

6640 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

4247 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

17830 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

6738 Views

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

Last post by Subhodip_Chatterjee « Thu Jun 04, 2015 9:26 am
Replies: 2
by Subhodip_Chatterjee » Thu Jun 04, 2015 8:19 am

2 Replies

3650 Views

Last post by Subhodip_Chatterjee
Thu Jun 04, 2015 9:26 am
gaussiantoqmc

Last post by Subhodip_Chatterjee « Wed Jun 03, 2015 9:52 am
Replies: 2
by Subhodip_Chatterjee » Wed Jun 03, 2015 8:11 am

2 Replies

3389 Views

Last post by Subhodip_Chatterjee
Wed Jun 03, 2015 9:52 am
CASSCF computation

Last post by Katharina Doblhoff « Fri May 29, 2015 6:14 pm
Replies: 8
by s.nasiri » Sun May 24, 2015 6:34 am

8 Replies

6280 Views

Last post by Katharina Doblhoff
Fri May 29, 2015 6:14 pm
CASINO on scratch directory

Last post by Mike Towler « Tue May 26, 2015 7:06 am
Replies: 1
by Katharina Doblhoff » Mon May 25, 2015 4:08 pm

1 Replies

3252 Views

Last post by Mike Towler
Tue May 26, 2015 7:06 am
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

4957 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

7192 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

5532 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

5018 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

3613 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

5901 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

3886 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

3030 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

3141 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

3816 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

3465 Views

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

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