* CO molecule [#x981a3af]
In this example, how to run a self-consistent field (SCF) calculation of a molecule is described. A CO molecule is placed in a rectangular box of the cell edges of 6, 4, and 4 Bohrs with the cutoff energies of 30.25 and 400 Ry for the wave functions and the augmentation charge, respectively. The Brillouin zone is sampled with the Gamma [(0,0,0)] point.
- Input file (nfinp_1)
0 0 0 0 0 0 : I_CTRL(1:6) (DUMMY)
5.50 20.00 2 2 2 : GMAX GMAXP NTYP NATM NATM2
1 0 : NUM_SPACE_GROUP TYPE_BRAVIS_LATTICE
6.00 4.00 4.00 90.00 90.00 90.00 : A B C ALPHA BETA GAMMA
1 1 1 1 1 1 : N1 N2 N3 M1 M2 M3
1 0 : NCORD, NINV
0.00 0.00 0.00 1 1 1 : CPS(1,1:3) IWEI IMDTYP ITYP
2.20 0.00 0.00 1 1 2 : CPS(1,1:3) IWEI IMDTYP ITYP
6 0.15 12.01 3 1 0.d0 : IATOMN ALFA AMION ILOC IVAN
8 0.15 16.00 3 1 0.d0 : IATOMN ALFA AMION ILOC IVAN
0 0 0 0 0 : ICOND INIPOS INIVEL ININOS INIACC
0 1 : IPRE IPRI
200 200 0 57200.00 0 : NMD1 NMD2 ITER_LAST CPUMAX IFSTOP
3 1 : WAY_MIX MIX_WHAT
0 8 0.8 : STARTING_MIXING KBXMIX ALPHA
0.60 0.50 0.60 0.70 1.00 : DTIM1 DTIM2 DTIM3 DTIM4 DTIM_LAST
30.00 2 1 0.10D-08 : DTIO IMDALG IEXPL EDELTA
0.001 0.10D+02 0 : WIDTH FORCCR ISTRESS
ggapbe 1 : XCTYPE NSPIN
1.00 : DESTM
102 : NBZTYP
0 0 0 : NKX NKY NKZ (DUMMY)
0 0 0 : NKX2 NKY2 NKZ2 (DUMMY)
8 : NEG
1 : NEXTST
0 : (DUMMY)
2 : IMSD
0 : EVALUATE_EKO_DIFF
0 : NPDOSAO
0 0.0 : SM_N DOPPING
- Execution (interactive mode)
mpirun -np 6 ./STATE < nfinp_1 > nfout_1
$ mpirun -np 6 ./STATE < nfinp_1 > nfout_1
- Execution (batch mode)
qsub qsub.sh
$ qsub qsub.sh
-- Job script (qsub.sh)
#$ -S /bin/sh
#$ -cwd
#$ -pe fillup 6
#$ -N CO
#disable OPENMP parallelism
export OMP_NUM_THREADS=1
# execuable of the STATE code
ln -fs ../../src/STATE .
# pseudopotential data
ln -fs ../../gncpp/pot.C_pbe1 fort.37
ln -fs ../../gncpp/pot.O_pbe1 fort.38
# launch STATE
mpirun -np $NSLOTS ./STATE < nfinp_1 > nfout_1
$ mpirun -np $NSLOTS ./STATE < nfinp_1 > nfout_1
- A part of output file (nfout_1)
When the program STATE starts, following greeting is printed:
***********************************************************************
* *
* *
* *
* ****** ******** ** ******** ******** *
* ******** ******** **** ******** ******** *
* ** ** ** ** ** ** *
* *** ** ******** ** ****** *
* *** ** ********** ** ****** *
* ** ** ** ** ** ** *
* ******** ** ** ** ** ******** *
* ****** ** VERSION 5.6.5 ** ******** *
* RICS-AIST *
* OSAKA UNIVERSITY *
* *
***********************************************************************
PROGRAM STATE STARTED AT: Feb 13 7:23:59 2019
When the calculation converges, total energy and its components are printed:
TOTAL CHARGE DENSITY = 9.9999966
TOTAL ENERGY AND ITS COMPONENTS
TOTAL ENERGY = -22.21942426 A.U.
FREE ENERGY = -22.21942426 A.U.
KINETIC ENERGY = 9.92110961 A.U.
HARTREE ENERGY = 5.12119509 A.U.
XC ENERGY = -5.89585261 A.U.
LOCAL ENERGY = -20.23157826 A.U.
NONLOCAL ENERGY = 6.73684719 A.U.
EWALD ENERGY = -17.87114528 A.U.
PC ENERGY = 0.00000000 A.U.
ENTROPIC ENERGY = 0.00000000 A.U.
FERMI ENERGY = 0.43248245
followed by the eigenvalues and occupations
NKP= 1 NGP= 287 K=( 0.00000 0.00000 0.00000) WKP= 1.0000
EIGEN VALUE
-0.65555 -0.09532 -0.04691 0.20279 0.20279 0.58836 0.58836 0.79516
OCCUPATION
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
and forces acting on atoms
ATOM COORDINATES FORCES
MD: 1
MD: 1 C 0.000000 0.000000 0.000000 0.01851 0.00000 -0.00000
MD: 2 O 2.200000 0.000000 0.000000 -0.01858 0.00000 -0.00000
Convergence of the total energy can be monitored by using grep as
grep ETOT: nfout_1
ETOT: 1 -16.71058056 0.1671E+02 0.8965E-01
ETOT: 2 -20.04069483 0.3330E+01 0.6387E-01
ETOT: 3 -21.45761599 0.1417E+01 0.6830E-01
ETOT: 4 -22.15338988 0.6958E+00 0.2822E-01
ETOT: 5 -22.21588778 0.6250E-01 0.7654E-02
ETOT: 6 -22.21907373 0.3186E-02 0.1845E-02
ETOT: 7 -22.21941896 0.3452E-03 0.4914E-03
ETOT: 8 -22.21942378 0.4822E-05 0.1031E-03
ETOT: 9 -22.21942425 0.4641E-06 0.1578E-04
ETOT: 10 -22.21942426 0.9876E-08 0.4861E-05
ETOT: 11 -22.21942426 0.2909E-09 0.2236E-05
ETOT: 12 -22.21942425 0.6225E-09 0.3018E-05
ETOT: 13 -22.21942426 0.9965E-09 0.7976E-06
Finally, the following ascii art is printed
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
_______________________
__________ _______/______v______v______v___]
D | | |
D A A | | Congratulations! | C( > < )D
-- =(^.^)= | | The calculation has converged. | = o =
| @@@@@ | | | ( )~
/--=O=-+-=O=---+--=O=--+--==O==--+--==O==--+--=O=-+--=O=---=O=-/
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH
If SCF does NOT converge, following ascii art is printed.
Sorry! < < <
The calculation has not converged. < < <
< < <
___________________
@ @ | |
* *** | |XXX
* * * * | Have a break! | X
*** *** ... | | X
| | X
| |XXX
@@ |___________________|
***** ... [_______________________]
In such a case, check the input parameters, in particular, the mixing parameter, and restart the calculation.
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