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第一原理分子動力学プログラム STATE Senri Wiki
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- 計算コードの使い方/STATE_example_en/CO へ行く。
- 1 (2019-02-14 (木) 21:42:22)
- 2 (2019-02-14 (木) 22:03:12)
- 3 (2019-02-16 (土) 14:04:26)
- 4 (2019-02-20 (水) 08:59:33)
CO molecule †
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 - 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
- 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 = 0.43248245followed by the eigenvalues and occupationsNKP= 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 0.00000and forces acting on atomsATOM 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 asgrep 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 printedHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH 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 HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHIf 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.
