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PBC Guide
3m structure.
- BUT - what if you do not know that much? Refer to Section ?? for more
information on determining symmetry in various dimensions.
3. Simply select the structure(s) with the space group(s) you need. See the Green arrow.
4. Click Export Selected Data at the top, right, as indicated by the blue arrow.
10
Sec. 2: Using the ICSD: Starting Structures
Figure 3: Some of the many crystal structures available for Cr on the ICSD.
Note that if the Show Detailed View button is clicked once the structure has been
selected (purple arrow of Figure 3), that signicantly more information about the structure
appears, as shown in Figure 4.
1. The structure is a Jmol animation with free rotation in and out of the ICSD win-
dow/tab.
2. The Experimental section summarizes what can be found in the articles of the Bibli-
ography section.
3. The Warnings and Comments may be helpful in determining the quality of the structure
4. Once satised, click the Export CIF File button. (Circled in red.)
11
Sec. 2: Using the ICSD: Starting Structures
Figure 4: The detailed view for Cr cif le ID #44731.
2.2 Saving the cif Files
The Export Selected Data page is depicted in Figure 5.
1. Enter the name of the cif le(s) in the form (circled in red.)
2. Click either Single CIF FIle or Multiple CIF Files to export. (red arrows.)
In the Cr example, there will be only one le saved, with the name Cr_bcc.cif
If multiple les are selected, they are saved as a zip le, with the lenames
Cr_bccX.cif, with X= 1, 2, 3, ... once they are extracted.
12
Sec. 2: Using the ICSD: Starting Structures
3. Notice that there are two other formats: *.csv and *.xls, if tabulated data is desired.
Figure 5: The Export Selected Data page for Cr cif le ID #44731.
NOTE:
GaussView can read *.cif les as is,
so once they are downloaded, you are ready to go!
Last Modied April 10, 2012
13
Sec. 2: Using the ICSD: Starting Structures
2.3 A Sample cif File
This le has truncated symmetry equivalent positions.
(See guscus:/projects/guscus/Manuals/Cr_44731.cif for the full le)
#(C) 2012 by Fachinformationszentrum Karlsruhe. All rights reserved.
data_44731-ICSD
_database_code_ICSD 44731
_audit_creation_date 2000-12-16
_audit_update_record 2006-04-01
_chemical_name_systematic Chromium - alpha
_chemical_formula_structural Cr
_chemical_formula_sum Cr1
_chemical_name_structure_type W
_exptl_crystal_density_diffrn 7.19
_cell_measurement_temperature 293.
_publ_section_title
;
The absorption and refraction corrections and the lattice constants of
chromium
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary Zhurnal Eksperimentalnoi i Teoreticheskoi Fiziki 1964 47 476 479
ZETFA7
loop_
_publ_author_name
Straumanis, M.E.
Weng, C.-C.
_cell_length_a 2.88494(7)
_cell_length_b 2.88494
_cell_length_c 2.88494
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 24.01
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M I m -3 m
_symmetry_Int_Tables_number 229
14
Sec. 2: Using the ICSD: Starting Structures
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz (TRUNCATED)
1 z, y, -x
2 y, x, -z
3 x, z, -y
4 z, x, -y
5 y, z, -x
6 x, y, -z
7 z, -y, x
8 y, -x, z
9 x, -z, y
10 z, -x, y
11 y, -z, x
12 x, -y, z
13 -z, y, x
14 -y, x, z
15 -x, z, y
16 -z, x, y
17 -y, z, x
18 -x, y, z
19 -z, -y, -x
20 -y, -x, -z
. . .
96 x+1/2, y+1/2, z+1/2
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Cr1 Cr0+ 2 a 0 0 0 . 1. 0
#End of data_44731-ICSD
15
Sec. 2: Using the ICSD: Starting Structures
2.4 Opening the cif File in GaussView
Figure 6: The GaussView main console.
1. On the menu bar, select FILE OPEN (See Figure 6.)
2. A window will appear as in the left of Figure 7
3. Select in the File type window Crystallographic Information Files (*.cif)
4. Go to the directory you want and select the cif le you want
5. The le name should appear in parentheses in the rst box e.g., BaTiO3.cif
6. Click the blue Open button to the left and GaussView will open the structure
7. A new window will open with the crystal structure inside the box dened by the lattice
parameters. (See the right image of Figure 7.)
Note that the lower left corner contains information about the number of atoms, and
electrons as well as the charge and multiplicity.
The information to the right will change upon selection of atoms or bonds.
8. Manipulate the le as you wish and then save.
Figure 7: GaussView for cif les. Left: The window to select and open a cif le in your
directory. Right: The periodic system with cell axes and atoms constructed from the cif
le by GaussView.
16
Sec. 2: Using the ICSD: Starting Structures
2.5 Saving a Job File Derived from a cif File
Figure 8: The Calculation Menu to set up and save a gjf le.
1. On the menu bar, select CALCULATE Gaussian Calculation Setup... (See Figure 8.)
2. If you have already save a calculation scheme, you may do this, instead.
3. A window will appear as in Figure 9
4. All requisite keywords/IOps discussed in Section 3 are input via the Additional Keywords
line.
5. Paths to basis sets or ECPs can be added via the Add. Input tab to the far right.
6. Store the le rst by hitting the Retain button at the bottom (5
th
) from the left.
7. Save it as a *.gjf le by going to the main window under FIle Save.
Figure 9: GaussView window for setting up a job.
17
3 PBC Input Files
The example below contains the minimal input le you will need for running
a PBC job. Copying the route and using it should ensure that any small test
PBC job will run reasonably smoothly.
3.1 A Sample Input File
%chk=CdS-wu_x.chk
#p HSEh1pbe/GenECP Int(Grid=UltraFine) pop=regular fmm=(print)
IOp1=timestamp IOp(5/13=1,5/33=1,5/181=10,5/184=186)
SCF=(NoVarAcc,NoIncFock,Tight)
CdS-Wurzite (hexagonal) using basis set from JJ Sowa xtal Solid State
Sciences 2005 7 73 78
0 1
Cd 0.00000000 2.38820939 0.00000000
S 0.00000000 2.38820939 2.53193200
Cd 2.06825000 1.19410469 3.35800000
S 2.06825000 1.19410469 5.88993200
Tv 4.13650000 0.00000000 0.00000000
Tv -2.06825000 3.58231408 0.00000000
Tv 0.00000000 0.00000000 6.71600000
@/projects/guscus/basis/cd-heyd.gbs/N
@/projects/guscus/basis/s-mHeyd2005.gbs/N
Quick File Description
1. Link 0 commands: checkpoint le specication (%mem etc., added in *.pbs les)
2. The route
3. The title line(s)
4. Charge and multiplicity specications
5. Coordinates (for a unit cell, now, not a molecule)
6. Three translation vectors, labeled by Tv
7. The basis set specication
18
Sec. 3: PBC Input Files
3.2 PBC Single Point Energy Calculations
A detailed description of each line and/or section of the input le in Section 3.1
is provided in the subsections that follow. Most requirements parallel what is
normally used for molecular calculations.
(See the Gaussian09 Online Users Manual.)
3.2.1 Link 0 Commands
1. A checkpoint, *.chk le is vital: PBC jobs run long, are prone to crash, and are necessary
for BS/PDOS calculations.
2. %mem, %NProcShared, scratch le names/locations and other commands will be added
via the various PBS scripts and are not necessarily PBC-related other than that memory
requirements will be much larger than those of molecules, and running in parallel becomes
especially useful.
3.2.2 The Route: Lines 1-3
1. #p Requests more verbose print-out. *ALWAY* use.
2. HSEh1PBE Functional specication
HSEh1PBE is the HSE06h version of HSE the most current and accurate avor of
HSE. USE THIS FOR HSE.
Frequently used functionals are SVWN5, PBE, TPSS, PBEsol, and HISS.
All other functionals, the appropriate keywords and/or IOps are tabulated in the Func-
tionals section, Section 14.
References for the various functionals are also in Section 14 or may be found locally as
bib le at guscus:/projects/guscus/Manuals/functionals.bib.
3. GenECP Basis set specication: read in a basis set and and an ECP
GenECP is equivalent to the combination of Gen and Pseudo=Read.
If no ECP is required, use the keyword, Gen.
4. Int(Grid=Ultrane) always use, period.
To make valid energy comparisons among two or more jobs, the same grid must be used
and the Ultrane grid is generally better for PBC calculations...
Note that there are numerous ways to specify this grid: consult the G09 Keyword page
to see the other variations. (G09 input is essentially free-format, so case usually DOES
NOT matter.)
5. Pop=Regular molecular orbital printing and several types of population analysis.
Absolutely necessary for computing Band Structure and PDOS: leaving it out will result
in much distress. Section 8.1.
19
Sec. 3: PBC Input Files
Using the Pop=FULL option will result in an... overly large le.
6. FMM=Print and IOp1=timestamp are useful for debugging and timings
Odds are, you will use these at some point: put them in your template and be glad
later.
7. Other important PBC IOps: (Check the G09 IOps Page for more details. These are all
Overlay 5 Direct link to Overlay 5)
5/13=1 continue running even in spite of non-convergence, ILSW ag ON
5/33=1 eigenvalues and MOs printed at end
5/181=10 run a PDOS calculation (See Section 8.2.)
5/184=### look for a band.inp le of space group ### and compute the band
structure.
e.g., 186 = Wurtzite/hexagonal; 216 = Zincblende; 227 = Diamond, ...
See Sections 8.3 and 9.1.
8. The SCF settings are key for both energy calculations and optimizations. Again,this is the
minimal route for a PBC job. See the specic keyword pages for more details.
NoVarAcc Do not use the default of modest integral accuracy early in direct SCF,
switching to full accuracy later on.
NoIncFock Prevents the use of incremental Fock matrix formation, and it is the
default for conventional SCF
Tight SCF=Tight, should be default: SCF details.
Note that "tight" varies by Gaussian version for PBC, so explicitly stating this is
a safety measure.
If in doubt, check your output le.
There is a denite dierence between HSE03 and HSE06.
3.2.3 Title and Coordinate Specications
Notice that very little diers from a molecular le specication...
1. Line 4 starts the Title Section
Cannot exceed ve (5) lines and must be preceded and followed by a blank line.
Do not use @ # ! - _ \ or any control characters (especially Ctrl-G)
Use for notes e.g., recording the name, symmetry, ICSD ID and lattice parameters of
the compound, etc..
2. Charge and multiplicity specications
Charge is the number to the left, multiplicity the number to the right.
20
Sec. 3: PBC Input Files
For a neutral singlet, will usually see 0 1, but be aware of an older notation using
commas: 0,1
3. The unit cell coordinates.
xyz Cartesian coordinates
Usually from a *.cif le downloaded from a database, like the ICSD, see Section 2.
Can be aprimitive, the full unit cell or a supercell. NOTE:
Databases generally provide the unit cell, not the primitive cell.
4. The translation vectors always follow the cell coordinates
Labeled by Tv, or numerically as -2.
Correspond to the x, y and z directions, respectively.
Note that these directions/planes do not necessarily correlate with those for various
Miller Indices of interest: when going from 3-D to a 2-D slab or 1-D monolayer, simply
deleting one (or two) of the rows from the bulk structure may not result in the desired
lower dimensional structure.
Always followed by a blank line.
5. The basis set specication using a path
The/N prevents the basis set from being printed at the beginning if the output le
Alternatively, the basis set and/or ECP can be added to the end of the le, as in
molecular calculations
6. There are cases where additional specications may be added to a le. For examples, review
the sample input les in Sections 4, 5, and 6.
This example, with the complete input le (including both basis sets)
and the corresponding output le is provided locally at:
guscus:/projects/guscus/Manuals/examples/CdS-wu/.
Last modied March 26, 2012
21
Sec. 3: PBC Input Files
3.3 Geometry Optimizations
Note that both the lattice parameters *and* the atomic positions
are relaxed within a gaussian PBC optimization.
Below is an example route for a PBC Optimization:
%chk=CdS-wu_x.chk
#p HSEh1pbe/GenEcp Int(Grid=UltraFine) Pop=Regular FMM=(Print)
IOp1=timestamp IOpp(5/13=1,5/33=1,5/181=10,5/184=186)
SCF=(NoVarAcc,NoIncFock,Tight) Opt Guess=(Read,Fock)
3.3.1 Line-By-Line Description
1. Keep the SCF=(NoVarAcc,NoIncFock,Tight) specication.
2. Add the keyword Opt
3. PBC optimizations benet greatly from an initial guess, hence; Guess=(Read,Fock).
Why Guess=(Read,Fock) and not just Guess=(Read)?
According to Dr. Cristian V. Diaconu, reading from the Fock matrix is better because:
Guess=Read uses the Fock matrix if NMtPBC in the chk le is the same as
that of the current calculation, otherwise, it uses the MO coecients, folded
in the unit cell. The latter is good for weakly-interacting molecular solids,
but becomes increasingly bad as the inter-cell interaction increases. For non-
molecular solids I suggest always using Guess=(Read,Fock).
4. The *chk les can become very, very large (hundreds of MB or even a tens of GB)
If running a big job, back up the *chk le periodically. A corrupted checkpoint le
is an extremely sad thing
The STIC/DaVinci/BlueBioU le systems can and *will* corrupt checkpoint les such
is the price of cutting-edge computing.
22
Sec. 3: PBC Input Files
3.4 Constrained Geometry Optimizations
This information originates from an email exchange between Rich Martin from
LANL and Dr. Fernando R. Clemente of Gaussian Technical Support.
Check Section 11.3 for notes on additional PBC keyword usage.
The best way to apply constraints in these geometry optimizations would be to use the keyword
Opt=ModRedundant, symbolic Z-matrices would not work well for PBC optimizations.
The trick in applying constraints to PBC geometry optimizations is to get the correct
numbering right. Note that the translation vectors count for the purpose of atom numbering even
though they are obviously not atoms and thus their numbers cannot be used directly to apply a
constraint. So, for example, if one wants to freeze the length of a translation vector, the constraint
would be to freeze the interatomic distance between an atom in the origin cell and the same atom
in the contiguous cell along the direction of the translation vector of interest.
In a 3-D periodic calculation, there are 8 cells to consider, the origin cell (O) and seven contiguous
cells (one along each one of the three translation vector, T1, T2 and T3, plus the four contiguous
cells along the diagonals, T1+T2, T1+T3, T2+T3, and T1+T2+T3). The following shows how
these cells are ordered for atom numbering purposes:
Cell Start End
O 1 N
T3 N+1 2N
T2 2N+1 3N
T2+T3 3N+1 4N
T1 4N+1 5N
T1+T3 5N+1 6N
T1+T2 6N+1 7N
T1+T2+T3 7N+1 8N
where N is the number of entries in the input le, that is the number of "real" atoms plus the three
translation vectors.
For instance, in the input le you sent here, you have 12 atoms plus the three translation vectors,
that makes N=15. If you were to freeze the length of the rst translation vector (T1), you could
freeze, for instance, the interatomic distance between atom 1 (in cell O) and atom 61 (same atom
but in cell T1).
In your case, I see that you would like to constrain the lengths of T1 and T2 to be the same, not just
freeze the length. Unfortunately, the redundant internal set does not allow to impose the identity
condition between two coordinates. However, for this particular case, it would still be possible to
do what you are trying here.
In order to keep the lengths of T1 and T2 equal during the optimization, you could freeze the angle
between an atom in cell T1, the same atom in cell O, and the same atom in cell T1+T2. This angle
23
Sec. 3: PBC Input Files
should bisect the angle between T1-O-T2. So, given that your translation vectors form an angle
of 90 degrees, the T1-O-T1+T2 angle should be frozen to be 45.0 degrees, exactly at the bisection
(which implies that the two translation vectors will be equal in length). Below is an example of how
to do this for your input le.
#p uTPSStpss/Gen PBC=(nkpoint=2000) pop=regular
SCF=(convergence=7,maxcycles=64,NoVarAcc)
Guess=(Read,Fock) OPT=modredun
V4O8 tetragonal rutile (high temperature); Towler V and O basis;
0 5
V 1.27880629 4.44482660 -0.22374016
O 0.27860530 0.95052300 0.87756065
O 1.81959437 3.32683050 0.96076224
V 3.48744003 2.18167660 1.19205909
V 2.73205066 0.08147340 3.77512190
V 0.52341693 2.34462340 2.35932265
O 4.48764102 3.21367300 0.09075828
O 3.73225165 3.57577700 2.67382109
O -0.47678407 1.31262700 3.46062345
O 2.94665196 1.06368050 0.00755669
O 2.19126259 1.19946950 2.59061950
O 1.06420500 3.46261950 3.54382505
Tv 4.55460000 0.00000000 0.00000000
Tv 0.00000000 4.55460000 0.00000000
Tv 0.00000000 0.00000000 5.70280000
A 61 1 31 90.0 F ! T1-O-T2 angle 90 deg.
A 61 1 91 45.0 F ! T1-O-T1+T2 angle bisects above angle
@v_towler.bas
@o_towler.bas
Last Modied March 29, 2012
24
Sec. 3: PBC Input Files
3.5 Restarts
For both energy calculations and optimizations, adding Restart is sucient, i.e.,
Energy Calculation: SCF=(NoVarAcc,NoIncFock,Tight,Restart)
Optimization: SCF=(NoVarAcc,NoIncFock,Tight) OPT=Restart
See also Section 3.4 for instructions on how to run constrained geometry optimizations
Last modied March 27, 2012
25
4 Antiferromagnetic Guess Calculations
The "Antiferromagnetic Guess" or "Spin-Flip" code for PBCS "ips" the spin
density for a given set of atoms. It is useful for generating AFM (antiferromag-
netic) guesses from FM (ferromagnetic) calculations.
NOTE: For version G09-b1-pbc-2.3 the IOps are:
1. 5/150=1 turn on the AFM guess
2. 5/150=0 turn o the AFM guess (default)
3. AGAIN: These IOps change by version, so check before running.
4.1 Input
If the AFM guess is turned on, a list of atoms whose spin densities are to be ipped should be
specied after a blank line from the input le. This is best accomplished by running a two-part
calculation using Link 1. (See Section 4.2 for more details.)
1. The rst part of the input le should be the "unipped" system
2. Add a blank space
3. Add Link1
4. The new route will include Guess=(Read,Fock), IOp(5/150=1) and NoSymm. The
NoSymm keyword prevents the reorientation and causes all computations to be performed
in the input orientation.
5. Add the new spin multiplicity, e.g., 0 3 0 1
6. Input the coordinates again (could Geom=Allchk be used)
7. Input ONE (1) blank line after the last Tv
8. Add the list of atoms that will be spin ipped
Specify according to the atom numbers
Apparently vertically specied (See 4.5.)
26
Sec. 4: Antiferromagnetic Guess Calculations
4.2 Example 1: H Triplet Singlet
In the following example, the comments are actually *in* the G09 input le.
%chk=H.chk
#p PBEPBE/cc-pvtz
PBE H note this starts out as a triplet and will be flipped
0,3
H 0.0000 0.000 0.0000
H 0.0000 0.000 1.1000
TV 0.0000 0.000 2.2000
--Link1--
%chk=H.chk
#p PBEPBE/cc-pvtz Guess={Read,Fock} IOp(5/150=1) NoSymm
PBE H note that the total spin multiplicity is now 1
0,1
H 0.0000 0.000 0.0000
H 0.0000 0.000 1.1000
TV 0.0000 0.000 2.2000
! LIST OF ATOMS WHERE THE SPIN SHOULD BE FLIPPED
! Note only 1 linee between the Tv and the atom list
1
4.3 Output File Info
At the beginning of the SCF, the output le should contain the following message:
"AfmFkG: AFM guess by flipping spin density"
followed by the list of atoms and basis sets involved in the spin ipping.
The input and output les with comments are located locally at:
guscus:/projects/guscus/Manuals/AFMGuess/Example1-H.
27
Sec. 4: Antiferromagnetic Guess Calculations
4.4 Example 2: Cr Triplet Singlet
%chk=Cr.chk
#p PBEPBE/LANL2DZ
PBE Cr
0,3
Cr 0.0000 0.000 0.0000
Cr 0.0000 0.000 2.4000
TV 0.0000 0.000 4.8000
--Link1--
%chk=Cr.chk
#p PBEPBE/LANL2DZ guess=read IOp(5/150=1)
PBE Cr
!
! **** note that total spin multiplicity here is 1.
!
0,1
Cr 0.0000 0.000 0.0000
Cr 0.0000 0.000 2.4000
TV 0.0000 0.000 4.8000
!LIST OF ATOMS WHERE THE SPIN SHOULD BE FLIPPED
1
Information from the output le:
[sgu1@gw Example2-Cr]$ grep "SCF D" *.log
SCF Done: E(UPBE-PBE) = -172.513542291 A.U. after 55 cycles
SCF Done: E(UPBE-PBE) = -172.571323846 A.U. after 30 cycles
1
st
line: Converged SCF energy corresponding to that of the triplet.
2
nd
line: Converged SCF energy corresponding to that of the singlet arising post spin-ip.
A sample version of the input and output with comments is located locally at:
guscus:/projects/guscus/Manuals/AFMGuess/Example2-Cr.
28
Sec. 4: Antiferromagnetic Guess Calculations
4.5 Example 3: LaTiO
3
Ti Quintuplet Singlet
In the following example, the comments are actually *in* the G09 input le.
Notice the free-format of the G09 input les...
%chk=LTO.chk
#p UPBEpbe/GEN pseudo=read Int=Grid=Ultrafine
iop(5/13=1,5/33=1,3/18=1,3/65=-25) GFInput pop=regular SCF=tight
Ferro magnetic LaTiO3 Spin UP for all Ti atoms 2,8,9,10
0,5
La,0,3.0649514287,-2.2692554128,-1.580103775
Ti,0,0.27940315,-2.4932384439,-3.5559414972
O,0,-2.2052614311,0.2766559378,-1.5802918116
O,0,1.4815133703,-0.890960693,-3.3214858263
La,0,-2.5045921227,2.8229404289,2.3702238711
La,0,0.2660765836,0.0554120936,2.3713792713
La,0,0.2942660209,0.4982535617,-1.5812458804
Ti,0,0.2793469199,-2.490041081,0.3961952352
Ti,0,-2.5196374746,0.2743011984,-3.5568557237
Ti,0,-2.5197041276,0.2775004992,0.3952969214
O,0,2.7656449004,0.277038938,2.3704292974
O,0,0.5937990896,-2.4894430993,2.3716929806
O,0,-0.0334301204,3.0431335943,-1.5815593191
O,0,-0.922206137,1.443200864,0.6296615465
O,0,-1.3188302628,-1.3219594526,4.112984379
O,0,1.8777073771,1.8772833843,0.1591920659
O,0,-0.9211487908,1.4446548897,4.1116294151
O,0,1.4825626149,-0.8895175017,0.1604564175
O,0,1.8791897066,1.8756333904,-3.322861073
O,0,-1.3173586107,-1.3236264087,0.6309382415
TV,0,5.5997593459,-0.0013274988,-0.0004424492
TV,0,0.0016897946,5.5337445538,-0.0022507369
TV,0,-0.0001024768,0.0064109731,7.9042794351
! used basis sets @2_mod_SVP_Ti.gbs, SVP_O.gbs, 2_SVP_La.gbs get from Fadwa El-Mellouhi
! fadwa.el_mellouhi@qatar.tamu.edu
%--------------------------------------------------
%chk=LTO.chk
#p UPBEpbe/GEN pseudo=read Int=Grid=Ultrafine
Guess(Read,Fock) IOp(5/13=1,5/33=1,3/18=1,3/65=-25,5/150=1) GFInput pop=regular SCF=tight
AntiFerromagnetic state will be obtained from the previous run by activating the IOP 5/150=1 indicating
to flip spin for the Ti atoms. Atoms 8 and 9 will have spin DOWN while 2 and 10 will keep spin UP.
0,1
La,0,3.0649514287,-2.2692554128,-1.580103775
Ti,0,0.27940315,-2.4932384439,-3.5559414972
O,0,-2.2052614311,0.2766559378,-1.5802918116
O,0,1.4815133703,-0.890960693,-3.3214858263
La,0,-2.5045921227,2.8229404289,2.3702238711
La,0,0.2660765836,0.0554120936,2.3713792713
La,0,0.2942660209,0.4982535617,-1.5812458804
Ti,0,0.2793469199,-2.490041081,0.3961952352
Ti,0,-2.5196374746,0.2743011984,-3.5568557237
Ti,0,-2.5197041276,0.2775004992,0.3952969214
O,0,2.7656449004,0.277038938,2.3704292974
O,0,0.5937990896,-2.4894430993,2.3716929806
O,0,-0.0334301204,3.0431335943,-1.5815593191
O,0,-0.922206137,1.443200864,0.6296615465
O,0,-1.3188302628,-1.3219594526,4.112984379
O,0,1.8777073771,1.8772833843,0.1591920659
O,0,-0.9211487908,1.4446548897,4.1116294151
O,0,1.4825626149,-0.8895175017,0.1604564175
O,0,1.8791897066,1.8756333904,-3.322861073
O,0,-1.3173586107,-1.3236264087,0.6309382415
TV,0,5.5997593459,-0.0013274988,-0.0004424492
TV,0,0.0016897946,5.5337445538,-0.0022507369
TV,0,-0.0001024768,0.0064109731,7.9042794351
! basis sets @2_mod_SVP_Ti.gbs @Basis/SVP_O.gbs @2_SVP_La.gbs
9
8
Local versions of the input and output les (with comments) are located at:
guscus:/projects/guscus/Manuals/AFMGuess/Example3-LTO.
Last Modied March 28, 2012
29
5 Variable Magnetic Moment Calculations
The Variable Magnetic Moment (VMM) code is similar to that of the AFM Guess.
For version G09-b1-pbc-2.3 the IOps are:
1. 5/150=-1 turn on the VMM code
2. 5/150=0 turn o the VMM guess (default)
3. NOTE: These IOps change by version please check before running.
5.1 Input
1. The rst part of the input le should be the "unipped" system
2. Specify orbitals of interest, e.g., 5D 7F in Example ??
3. Add a blank space
4. Add Link1
5. The new route will include Guess=(Read,Fock), IOp(5/150=-1)
6. Input the coordinates again (could Geom=Allchk be used?)
5.2 Output
For nal energy information:
[sgu1@gw VMM]$ grep "SCF D" test.log
SCF Done: E(US-VWN5) = -254.423823192 A.U. after 37 cycles
SCF Done: E(US-VWN5) = -254.500741669 A.U. after 16 cycles
To watch job progress, type:
[sgu1@gw VMM]$ grep -A5 "VMM N" test.log
which then provides the following information:
VMM NIter= 20 Fermi level: -5.23345194178
Magnetic moment = 1.588292 Bohr magneton per unit cell
Eferm= -5.233452 NE= 36 Er0= 0.00D+00 Er1=-7.11D-15
ZInLT1: VMM Cor=Cln Er=-1.60D+01 Sum= -209.923914275660400
ZInLT1: VMM Cor=Yes Er=-4.55D-13 Sum= -410.884531549023800
End of ZIntLT. Tue Mar 27 12:52:16 2012 0.03 cpu seconds.
30
Sec. 5: Variable Magnetic Moment Calculations
5.3 Example 1: Linear Monostrand of Pd
NOTE: The reference data is taken from Dr. Juan Peraltas calculations run
with GDV-F.02. At the time of this writing, we used G09-B1. Please exercise
caution if using older or newer versions. Files are accessible locally at:
guscus:/projects/guscus/Manuals/VMM/Example1-Pd
%chk=Pd.ccpvtzpp.SVWN5.5.V06.chk
#p USVWN5/Gen Pseudo=read 5D 7F IOp1=timestamp
SCF=(Conver=8,MaxCycle=300,CDIIS,NoIncFock,NoVarAcc)
iop(5/33=1,5/13=1) PBC(NCellMin=120)
Pd linear monostrand SVWN5 / multipl = 5 old example from Juan Peralta
0,5
Pd .000000 .00000 .000000
Pd 0.000 0.000 3.000
Tv 0.0 0.0 6.0000
! basis set information provide in input file on
! guscus:/projects/guscus/Manuals/VMM/Example1-Pd
! Notice only one blank line between last Tv and --Link1--
!
--Link1--
%mem=2500Mb
%nproc=4
%chk=Pd.ccpvtzpp.SVWN5.5.V06.chk
#p USVWN5/Gen Pseudo=read 5D 7F SCF=Tight Guess=Read IOp1=timestamp
IOp(5/33=1,5/150=-1,5/13=1) scf=(conver=8,maxcycle=300,CDIIS,DAMP)
PBC(NCellMin=120)
Pd linear monostrand SVWN5 / multipl = 5
0,5
Pd .000000 .00000 .000000
Pd 0.000 0.000 3.000
Tv 0.0 0.0 6.000
! basis set information provide in input file on
! guscus:/projects/guscus/Manuals/VMM/Example1-Pd
31
Sec. 5: Variable Magnetic Moment Calculations
5.4 Example 2: Uranium Nitrides
In the following example, the comments are actually *in* the G09 input le.
This is somewhere in the Refractories directory.
M. Lucero and V. Barone...
This example is being specially prepared in order to
optimize all aspects of your learning experience.
Relevant les will be placed in:
guscus:/projects/guscus/Manuals/VMM/Example2-UNx.
Last Modied March 27, 2012
32
6 Spin-Orbit Calculations
The key is to use a gdv version that has Spin-Orbit Coupling implemented and to use IOp(3/117=1).
As of April 1, 2012, G09-B1 and gdv-H11 may be used with condence, although gdv-H13 has
been tested.
6.1 Example 1: Ge with ECP
The following job was run using gdv-H13.
This uses... IOps 5/193=1 and 5/155=3: Contact Irek W. Bulik for more information.
%subst l302 ..
%KJob l302
#p USVWN5/Gen Pseudo=Read 5d 7F IOp1=tstamp gfprint
iop(3/117=1) NosSmm
Bulk Ge with ECP spin-orbit. This is the "molecular" calculation
only to generate the intracell SO matrix elements in the cell 0.
@Ge.cell.geom ! Coordinates, basis sets and ECP are all online
@Ge.bas
@Ge-SO.ecp
--Link1--
%subst l502 ..
#p USVWN5/Gen Pseudo=Read 5d 7F IOp1=tstamp
SCF(maxcycle=60,conver=5)
PBC(cellrange=60,NKPoint=1000)
IOp(5/193=1)
IOp(5/155=3)
! Bulk Ge with ECP spin-orbit. This is the PBC part.
! After a regular PBC calculation GDV will read the SO matrices
! from the previous (molecular) calculation for the 0-0 cell, add
! it to the Fock matrix, transform to k-space and diagonalize.
@Ge.cell.geom ! Coordinates, basis sets and ECP are all online
@Ge.bas
@Ge-SO.ecp
33
Sec. 6: Spin-Orbit Calculations
The output le provides the magnitude of the coupling via the cmd line: grep A3
SCF D