============= 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 .. code:: bash $ mkdir -p test/CO; cd test/CO Let us create symbolic link to a STATE command by executing .. code:: bash $ ln -s ${HOME}/STATE/src/state-5.6.x/src/STATE and those to pseudopotentials as .. code:: bash $ ln -s ${HOME}/STATE/gncpp/pot.C_pbe1 $ ln -s ${HOME}/STATE/gncpp/pot.O_pbe1 or .. code:: bash $ 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`` .. code:: bash 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.