Dear pw_forum,
I am trying to do a series of constrained ab initio molecular dynamics to
obtain the the free energy profie from one intermediate to the next. In order
to obtain the free energy of constrained molecular dynamics, I have to obtain
the values of Lagrange multipliers for the constraint technique. Can someone
tell me where the values of Lagrange multipilers are printed when the
constrained ab initio MD is running? Thank you very much. Below is a sample of
my input file, I try to constrain the three O-H distance of a hydronium ion in
liquid water. There should be a serial of Lagrande multipliers related to the
constraint, right? How should I obtain the values of Lagrande multipliers when
doing the calculation?
--------------------------------------------------------------------------------------------------------------------------------------------------------------&CONTROL
calculation='cp', dt=3.0D0, prefix='test', restart_mode='from_scratch',
nstep=99000, iprint=1, isave=50, ndr=91, ndw=92, outdir='/home/temp',
pseudo_dir="/home", tprnfor=.TRUE., tstress=.FALSE., disk_io='default',
verbosity='default', max_seconds=86D+3/&SYSTEM ibrav=1, celldm(1)=24.802,
nat=193, ntyp=2, nspin=1, ecutwfc=30.D0, ecutrho=240.D0, nr1b=28,
nr2b=28, nr3b=28, tot_charge=0.0 vdw_corr='DFT-D', london_s6=0.75
london_rcut=200 ! degauss=0.002 ! occupations='smearing' !
smearing='mp'/&ELECTRONS electron_dynamics='verlet', !
electron_temperature='nose', ! ekincw=0.035d0, ! fnosee=200.d0 emass=400.d0,
emass_cutoff=2.5d0, ortho_max=400,/ &IONS ion_dynamics='verlet',
ion_radius(1)=1.0 ion_radius(2)=1.0 ion_temperature='nose', tempw=300.0,
fnosep=40.0, nhptyp=2, nhpcl=4,/ATOMIC_SPECIES H 1.000 H.pbe-van_bm.UPF O
16.000 O.pbe-van_bm.UPFATOMIC_POSITIONS angstrom193generated 0.000000H
10.0154 5.9257 7.6968O 1.3610 5.7350 7.5670H 0.7690 5.2550 8.2140H
1.1890 5.3950 6.6430O 11.0980 4.3090 3.2760H 10.5150 3.9560 4.0060H
10.5570 4.4260 2.4430O 9.1760 6.1450 8.1060H 8.4380 6.7670 7.8460H
8.9630 5.7250 8.9880O 4.0590 11.0180 5.7560H 4.5850 10.9720 6.6050H
3.8910 11.9750 5.5200O 4.2620 6.3560 7.1420H 3.3990 6.3890 7.6460H
4.0740 6.3280 6.1600O 8.0830 1.2070 3.5110H 7.6000 1.5430 2.7030H
8.8620 0.6480 3.2260O 4.4710 3.6790 4.2970H 3.8940 3.4070 3.5260H
4.4660 2.9570 4.9880O 12.1370 1.4190 12.1310H 12.4300 0.4900 11.9000H
11.2650 1.6140 11.6830O 6.7530 10.4470 10.6850H 7.6260 10.7580 11.0620H
6.0020 10.8870 11.1770O 4.5670 1.7530 6.3570H 4.5730 1.7960 7.3560H
5.4070 1.3140 6.0370O 2.6960 0.9500 11.1090H 2.1290 1.3620 10.3950H
2.6150 1.4850 11.9500O 9.0360 12.2130 7.4380H 9.2020 11.9490 8.3880H
9.2660 11.4490 6.8350O 9.1710 9.9580 5.6590H 8.2800 9.6800 6.0190H
9.0400 10.5900 4.8960O 0.3290 2.3180 2.3960H -0.2660 3.0080 2.8090H
0.0890 2.2050 1.4320O 0.8050 8.4680 4.5200H 1.0010 9.2390 5.1260H
-0.1820 8.4060 4.3670O 4.7880 10.2540 1.4240H 5.7450 9.9650 1.3980H
4.3370 9.8430 2.2160O 9.1290 3.2360 4.7200H 8.3060 3.7730 4.9060H
8.8810 2.4070 4.2200O 0.2220 7.4780 11.5880H 0.9800 7.8360 11.0410H
0.4170 7.6170 12.5590O 2.8060 4.5670 12.3120H 1.8550 4.2850 12.1880H
3.2320 4.7050 11.4180O 7.0040 5.0180 4.3520H 6.8100 5.9840 4.5200H
6.1580 4.4900 4.4290O 9.7160 8.0730 11.9000H 10.6530 8.0320 11.5550H
9.0760 7.9070 11.1490O 5.0130 0.6990 3.2560H 5.4990 -0.1600 3.4170H
4.0890 0.5030 2.9270O 7.9480 5.1020 1.3710H 8.8180 4.8270 0.9620H
7.9820 4.9550 2.3590O 9.1970 11.6630 10.5210H 10.1280 11.2980 10.5540H
9.2130 12.6370 10.7480O 0.5590 10.4940 1.2100H 1.0660 9.6460 1.3640H
-0.4110 10.3410 1.3970O 4.6840 11.9510 11.8510H 4.5340 11.3000 12.5950H
3.8060 12.3230 11.5500O 3.5460 9.2240 3.8870H 2.8180 8.6630 4.2810H
3.7040 10.0220 4.4680O 6.1300 2.9030 2.1740H 5.5590 2.1400 2.4760H
5.9940 3.6830 2.7850O 8.4120 5.2620 10.5220H 8.3510 6.2060 10.8460H
7.6680 4.7250 10.9200O 2.9560 3.0680 2.2970H 2.9150 3.8150 1.6330H
2.0300 2.7420 2.4890O 1.2320 10.6220 6.2540H 2.2230 10.7580 6.2290H
1.0200 9.8230 6.8170O 7.3500 7.7510 10.4780H 7.2760 8.7420 10.3740H
6.6780 7.4350 11.1470O 0.4990 8.5380 7.7490H -0.4910 8.4110 7.8020H
0.9230 7.7080 7.3860O 6.2320 7.9070 4.3870H 5.3260 8.0760 3.9990H
6.3820 8.5200 5.1630O 0.8910 7.8290 1.8590H 1.7870 7.3860 1.9040H
0.6080 8.1010 2.7780O 10.1370 9.4020 1.8420H 10.1350 8.9860 0.9330H
10.3340 8.7020 2.5290O 3.5210 6.6410 1.6150H 3.0830 5.9930 0.9910H
4.3940 6.9380 1.2280O 11.9420 4.4990 8.9590H 11.6670 3.5910 8.6440H
11.2730 5.1760 8.6530O 1.3570 1.3190 8.5430H 1.6370 1.8290 7.7300H
0.4010 1.0420 8.4500O 1.7160 9.4610 10.1300H 2.5010 8.8780 10.3380H
1.2920 9.1570 9.2760O 6.6930 9.4320 6.4250H 6.3310 10.1370 7.0350H
6.7180 8.5560 6.9070O 5.5820 11.1770 8.3150H 6.1290 10.9440 9.1190H
4.7040 11.5550 8.6080O 10.5300 7.7940 4.2490H 10.0580 8.2750 4.9880H
10.2650 6.8290 4.2560O 6.7750 7.1400 7.7570H 6.7570 7.2610 8.7500H
5.8860 6.8030 7.4460O 3.0640 11.5930 8.8380H 2.8250 11.1630 9.7090H
2.4030 12.3130 8.6290O 12.0460 11.1760 11.1600H 12.6960 10.6090 10.6530H
12.2320 11.1000 12.1400O 7.0060 1.6040 12.1740H 6.7520 2.1640 12.9620H
6.1950 1.1360 11.8230O 9.9150 11.8570 3.1040H 10.0680 10.9590 2.6920H
10.7500 12.1580 3.5660O 1.8120 2.2450 6.0360H 1.6070 3.0940 5.5480H
2.7940 2.0610 5.9870O 7.7370 2.7910 7.5270H 8.6900 2.7870 7.2250H
7.1550 2.4310 6.7980O 0.1580 4.8520 11.5190H 0.2110 5.8380 11.6760H
0.0570 4.6750 10.5400O 2.4540 0.0700 2.6630H 1.9300 -0.5490 2.0790H
1.9240 0.9030 2.8260O 6.1400 3.4830 10.0360H 6.7650 3.4160 9.2580H
6.3060 2.7220 10.6640O -0.1950 -0.0500 4.6980H 0.3050 -0.5570 5.4000H
0.4020 0.6510 4.3060O 3.5980 7.5940 10.6820H 3.4020 6.8100 10.0920H
4.5490 7.5520 10.9870O 7.2340 9.0690 1.8630H 7.0040 8.8500 2.8110H
8.2280 9.1000 1.7600O 11.1450 1.6330 7.7110H 11.6850 1.6740 6.8710H
10.5250 0.8500 7.6710O 3.7990 4.8780 9.8470H 3.4560 4.7140 8.9220H
4.6690 4.3990 9.9700O 9.4720 2.0130 11.1900H 9.4700 2.4190 10.2760H
8.5340 1.9590 11.5330O 6.8380 0.5160 5.7870H 7.5440 0.4850 6.4940H
7.2700 0.5990 4.8880O 3.4930 6.2490 4.3110H 3.4410 6.6120 3.3810H
3.8670 5.3210 4.2860O 1.0350 4.8600 5.2220H 0.3720 4.6050 4.5180H
1.5960 5.6190 4.8930O 6.2370 6.9790 0.3590H 6.7510 6.2580 0.8240H
6.2690 7.8160 0.9040O 10.3120 4.1090 0.5870H 11.1220 4.3070 0.0340H
9.7760 3.3890 0.1470
CONSTRAINTS 3 1d-8 'distance' 8 1 'distance' 8 9 'distance' 8 10
------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Your sincerely,Jinfan
CHEN JinfanPhD candidateSchool of Energy and EnvironmentCity University of Hong
KongKowloon, Hong Kong SAREmail: [email protected]
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