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#1 2023-09-09 07:31:10
- deepak07
- Member
- Registered: 2023-09-09
- Posts: 3
regarding orthogonality violated
I'm getting orthogonality violated error for this input file. actually basis set is extra augmented with 4s4p to aug-cc-pVTZ. can you help me with this ?
thank you
&Gateway
RICD
CDTHreshold
1e-06
Basis set
N .MOLPRO. / INLINE
7.0 3
* s-type functions
15 9
1.142000E+04
1.712000E+03
3.893000E+02
1.100000E+02
3.557000E+01
1.254000E+01
4.644000E+00
1.293000E+00
5.118000E-01
1.787000E-01
0.0576000
0.0288000
0.0144000
0.0072000
0.0036000
5.230000E-04 0.000000E+00 -1.150000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.045000E-03 0.000000E+00 -8.950000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.077500E-02 0.000000E+00 -4.624000E-03 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
8.072700E-02 0.000000E+00 -1.852800E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.330740E-01 0.000000E+00 -5.733900E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.335010E-01 0.000000E+00 -1.320760E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
3.474720E-01 0.000000E+00 -1.725100E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.126200E-02 1.000000E+00 1.518140E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
-8.508000E-03 0.000000E+00 5.999440E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.384000E-03 0.000000E+00 3.874620E-01 1.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 1.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 1.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 0.00000000 1.0000000
* p-type functions
10 8
2.663000E+01
5.948000E+00
1.742000E+00
5.550000E-01
1.725000E-01
0.0491000
0.0245500
0.0122750
0.0061375
0.00306875
0.000000E+00 1.467000E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 9.176400E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 2.986830E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
1.000000E+00 4.984870E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 3.370230E-01 1.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.000000E+00 1.00000000
* d-type functions
3 3
1.654000E+00
4.690000E-01
0.1510000
1.000000E+00 0.000000E+00 0.00000000
0.000000E+00 1.000000E+00 0.00000000
0.00000000 0.00000000 1.0000000
* f-type functions
2 2
1.093000E+00
0.3640000
1.0000000 0.00000000
0.00000000 1.0000000
N1 1.03000000 0.000000000 0.000000000
CARTESIAN D F
End of Basis
Basis Set
N .MOLPRO. / INLINE
7.0 3
* s-type functions
15 9
1.142000E+04
1.712000E+03
3.893000E+02
1.100000E+02
3.557000E+01
1.254000E+01
4.644000E+00
1.293000E+00
5.118000E-01
1.787000E-01
0.0576000
0.0288000
0.0144000
0.0072000
0.0036000
5.230000E-04 0.000000E+00 -1.150000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.045000E-03 0.000000E+00 -8.950000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.077500E-02 0.000000E+00 -4.624000E-03 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
8.072700E-02 0.000000E+00 -1.852800E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.330740E-01 0.000000E+00 -5.733900E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.335010E-01 0.000000E+00 -1.320760E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
3.474720E-01 0.000000E+00 -1.725100E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.126200E-02 1.000000E+00 1.518140E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
-8.508000E-03 0.000000E+00 5.999440E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.384000E-03 0.000000E+00 3.874620E-01 1.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 1.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 1.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 0.00000000 1.0000000
* p-type functions
10 8
2.663000E+01
5.948000E+00
1.742000E+00
5.550000E-01
1.725000E-01
0.0491000
0.0245500
0.0122750
0.0061375
0.00306875
0.000000E+00 1.467000E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 9.176400E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 2.986830E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
1.000000E+00 4.984870E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 3.370230E-01 1.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.000000E+00 1.00000000
* d-type functions
3 3
1.654000E+00
4.690000E-01
0.1510000
1.000000E+00 0.000000E+00 0.00000000
0.000000E+00 1.000000E+00 0.00000000
0.00000000 0.00000000 1.0000000
* f-type functions
2 2
1.093000E+00
0.3640000
1.0000000 0.00000000
0.00000000 1.0000000
N2 -1.0300000 0.000000000 0.000000000
CARTESIAN D F
End of basis
&seward
&SCF
charge
-1
UHF
Title
N2, TZ Basis setOffline
#2 2023-09-11 08:33:45
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: regarding orthogonality violated
Tip: You can add the two atoms in the same basis block:
Basis set
...
N1 1.03000000 0.000000000 0.000000000
N2 -1.03000000 0.000000000 0.000000000
CARTESIAN D F
End of BasisTry with "Occupied = 8 ; 7" instead of "Charge = -1"
Offline
#3 2023-09-11 10:36:51
- deepak07
- Member
- Registered: 2023-09-09
- Posts: 3
Re: regarding orthogonality violated
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SCF
only a single process is used
available to each process: 2.0 GB of memory, 1 thread?
pid: 171584
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
iSym = 1
largest off diag element: [ 30 , 26 ] = 3.3243211501154772E-010
***** Orthogonality violated *****
[ process 0]: xquit (rc = 128): _INTERNAL_ERROR_
iSym = 1
diag element most different from 1.0: [ 26 , 26 ] = 0.99999999944994711
Program aborted. Backtrace:
#0 0x1483df423960 in ???
#1 0x1483df42441d in ???
#2 0x1483df68768c in ???
#3 0x56442df6f42a in ???
#4 0x56442de404e3 in ???
#5 0x56442dcf7604 in ???
#6 0x56442dce69ca in ???
#7 0x56442dce6beb in ???
#8 0x56442dce5436 in ???
#9 0x56442dce4bf8 in ???
#10 0x1483df029d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#11 0x1483df029e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#12 0x56442dce4c34 in ???
#13 0xffffffffffffffff in ???
--- Stop Module: scf at Mon Sep 11 14:54:21 2023 /rc=-6 ---
*** files: xmldump
saved to directory /home/deepak/Downloads/OpenMolcas-master/build/h2
.########################.
.# Non-zero return code #.
.########################.
Timing: Wall=2.81 User=2.31 System=0.13still getting the orthogonality violated error.
updated input file is :
&Gateway
RICD
CDTHreshold
1e-06
Basis Set
N .MOLPRO. / INLINE
7.0 3
* s-type functions
15 9
1.142000E+04
1.712000E+03
3.893000E+02
1.100000E+02
3.557000E+01
1.254000E+01
4.644000E+00
1.293000E+00
5.118000E-01
1.787000E-01
0.0576000
0.0288000
0.0144000
0.0072000
0.0036000
5.230000E-04 0.000000E+00 -1.150000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.045000E-03 0.000000E+00 -8.950000E-04 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.077500E-02 0.000000E+00 -4.624000E-03 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
8.072700E-02 0.000000E+00 -1.852800E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.330740E-01 0.000000E+00 -5.733900E-02 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.335010E-01 0.000000E+00 -1.320760E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
3.474720E-01 0.000000E+00 -1.725100E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
4.126200E-02 1.000000E+00 1.518140E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
-8.508000E-03 0.000000E+00 5.999440E-01 0.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
2.384000E-03 0.000000E+00 3.874620E-01 1.000000E+00 0.00000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.0000000 0.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 1.000000E+00 0.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 1.00000000 0.0000000
0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.0000000 0.000000E+00 0.00000000 1.0000000
* p-type functions
10 8
2.663000E+01
5.948000E+00
1.742000E+00
5.550000E-01
1.725000E-01
0.0491000
0.0245500
0.0122750
0.0061375
0.00306875
0.000000E+00 1.467000E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 9.176400E-02 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 2.986830E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
1.000000E+00 4.984870E-01 0.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.000000E+00 3.370230E-01 1.000000E+00 0.00000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000 0.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0000000 0.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 1.000000E+00 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.0000000 0.000000E+00 1.00000000
* d-type functions
3 3
1.654000E+00
4.690000E-01
0.1510000
1.000000E+00 0.000000E+00 0.00000000
0.000000E+00 1.000000E+00 0.00000000
0.00000000 0.00000000 1.0000000
* f-type functions
2 2
1.093000E+00
0.3640000
1.0000000 0.00000000
0.00000000 1.0000000
N1 1.03000000 0.000000000 0.000000000
N2 -1.0300000 0.000000000 0.000000000
CARTESIAN D F
End of basis
&seward
&SCF
UHF
Occupied
8
7
Title
N2, TZ Basis setI'm confused here.
Offline
#4 2023-09-11 11:49:12
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: regarding orthogonality violated
Try running an SCF for neutral N2 before:
&SCF
&SCF
UHF
Occupied
8
7
Title
N2, TZ Basis setOffline
#5 2023-09-11 15:11:07
- deepak07
- Member
- Registered: 2023-09-09
- Posts: 3
Re: regarding orthogonality violated
still getting the same error for neutral molecule.. and i want to one more thing.
what are the possible ways to change nuclear change value?
Thank you so much for your response.
Offline
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