Running STATE
Warning
This page is under construction
Having built it and obtained pseudopotentials, we are ready to run STATE!
Suppose the source directory is ${HOME}/STATE/src/state/src and pseudopotentials are located in ${HOME}/STATE/gncpp, where $``${HOME}`` is the home directory.
In ${HOME}/STATE, let us create a directory for a test run for a CO molecule in a rectangular unit cell as
$ mkdir -p test/CO; cd test/CO
Let us create symbolic link to a STATE command by executing
$ ln -s ${HOME}/STATE/src/state-5.6.x/src/STATE
and those to pseudopotentials as
$ ln -s ${HOME}/STATE/gncpp/pot.C_pbe1
$ ln -s ${HOME}/STATE/gncpp/pot.O_pbe1
or
$ ln -s ${HOME}/STATE/gncpp/C_pbe1/#vnew.data pot.C_pbe1
$ ln -s ${HOME}/STATE/gncpp/O_pbe1/#vnew.data pot.O_pbe1
Then let us prepare the input file. Here we use the following file named nfinp_1
WF_OPT DAV
NTYP 2
NATM 2
GMAX 5.50
GMAXP 20.00
NSCF 200
WAYMIX 3
KBXMIX 8
MIX_ALPHA 0.8
WIDTH 0.0010
EDELTA 0.1000D-09
NEG 8
CELL 6.00 4.00 4.00 90.00 90.00 90.00
&ATOMIC_SPECIES
C 12.011 pot.C_pbe1
O 15.999 pot.O_pbe1
&END
&ATOMIC_COORDINATES
0.0000 0.0000 0.0000 1 1 1
2.2000 0.0000 0.0000 1 1 2
&END
In the current working directory, let us execute:
$ mpirun -np 6 ./STATE < nfinp_1 > nfout_1
where we use 2 processors and the output is written to nfout_1. The MPI command depends on the system and a job script is necessary when we use a supercomputer facility.
In this example, only the single-point (or SCF) calculation is performed and no structural optization is performed.
Once your job starts, the following greeting is printed in nfout_1:
***********************************************************************
* *
* *
* *
* ****** ******** ** ******** ******** *
* ******** ******** **** ******** ******** *
* ** ** ** ** ** ** *
* *** ** ******** ** ****** *
* *** ** ********** ** ****** *
* ** ** ** ** ** ** *
* ******** ** ** ** ** ******** *
* ****** ** VERSION 5.6.8 ** ******** *
* RICS-AIST *
* OSAKA UNIVERSITY *
* *
***********************************************************************
and the following when the SCF starts:
***********************************************************************
* *
* START SCF *
* *
***********************************************************************
This message is followed by the following lines, which show the convergence of the total energy (ETOTAL):
NSCF NADR ETOTAL EDEL CDEL CONV TCPU
1 0 -16.71058056 0.16711E+02 0.89648E-01 0 0.06
2 0 -20.04069483 0.33301E+01 0.63872E-01 0 0.05
3 1 -21.45761599 0.14169E+01 0.68300E-01 0 0.05
4 2 -22.15338988 0.69577E+00 0.28216E-01 0 0.05
5 3 -22.21588778 0.62498E-01 0.76543E-02 1 0.05
6 4 -22.21907373 0.31860E-02 0.18453E-02 1 0.05
7 5 -22.21941896 0.34522E-03 0.49141E-03 2 0.05
8 6 -22.21942378 0.48220E-05 0.10308E-03 2 0.05
9 7 -22.21942425 0.46409E-06 0.15783E-04 3 0.05
10 8 -22.21942426 0.98760E-08 0.48605E-05 3 0.05
11 1 -22.21942426 0.29124E-09 0.22363E-05 3 0.05
12 2 -22.21942425 0.62312E-09 0.30180E-05 3 0.05
13 3 -22.21942426 0.99714E-09 0.79766E-06 3 0.05
14 4 -22.21942426 0.72873E-10 0.58032E-07 4 0.05
15 5 -22.21942426 0.11724E-12 0.20083E-07 5 0.05
16 6 -22.21942426 0.85265E-13 0.69021E-08 6 0.05
When the SCF convergence is reached, total energy and its componets are printed as follows:
TOTAL ENERGY AND ITS COMPONENTS
TOTAL ENERGY = -22.21942426 A.U.
KINETIC ENERGY = 9.92111448 A.U.
HARTREE ENERGY = 5.12121891 A.U.
XC ENERGY = -5.89585656 A.U.
LOCAL ENERGY = -20.23161767 A.U.
NONLOCAL ENERGY = 6.73686187 A.U.
EWALD ENERGY = -17.87114528 A.U.
PC ENERGY = 0.00000000 A.U.
ENTROPIC ENERGY = 0.00000000 A.U.
Forces acting on atoms are:
ATOM COORDINATES FORCES
MD: 1
MD: 1 C 0.000000 0.000000 0.000000 0.01852 0.00000 -0.00000
MD: 2 O 2.200000 0.000000 0.000000 -0.01858 -0.00000 0.00000
And the “victory cats” at the bottom of the output file:
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 the convergence is not achieved, you will see the followinng:
Sorry! < < <
The calculation has not converged. < < <
< < <
___________________
@ @ | |
* *** | |XXX
* * * * | Have a break! | X
*** *** ... | | X
| | X
| |XXX
@@ |___________________|
***** ... [_______________________]
Then take a break, optimize your convergence parameters (mixing parameter, mixing scheme), and restart the calculation.