During ionic relaxation, energy jumps dramatically
Posted: Sat Jun 11, 2016 10:44 pm
Dear gurus,
I am calculating a perovskite surface slab with adsorbed *OOH and *OO radicals. I tried to reduce POTIM to 0.05, but the energies during relaxation still sometime jump dramatically, making it difficult to converge to reliable ground state.
I also checked XDATCAR, the structure relaxations during the whole ionic steps does not vary too much or "go crazy". Thus, I am thinking there may be other factors .
Here is my INCAR:
ISTART = 0
ICHARG = 2
ISIF = 2
IDIPOL = 3
#keep these the same
ENCUT = 520.00
ISYM = 0
EDIFF = 1.E-5
GGA = PE
IBRION = 1
NSW = 200
ISMEAR = 0
SIGMA = 0.05
NELM = 500
NELMIN = 8
NELMDL = -8
ALGO = NORMAL
LDIAG = .T.
LASPH = .TRUE.
VOSKOWN = 1
LORBIT = 11
LWAVE = .FALSE.
LCHARG = .TRUE.
LREAL = AUTO
KPAR = 4
NCORE = 4
#LDA+U
LDAU=.TRUE.
LDAUTYPE=2
LDAUL=-1 -1 2 -1 -1
LDAUJ=0.0 0.0 0.0 0.0 0.0
LDAUPRINT=1
LMAXMIX=4
LDAUU= 0.0 0.0 4.0 0.0 0.0
#Magnetic Flags
ISPIN = 2
MAGMOM = 2*0.0 4*0.0 8*4.0 25*0.0
EDIFFG = -1E-3
POTIM = 0.05
Here is my POSCAR:
Ba1 La1 Co2 O6
1.00000000000000
5.4972262382999997 0.0000000000000000 0.0000000000000000
-0.0276054081000000 5.4654854758999996 0.0000000000000000
0.0109049485000000 0.0904126544000000 30.6688349671000005
Ba Pr Co O H
2 4 8 24 1
Selective dynamics
Direct
0.5002047570371886 0.0016792233053167 0.3860412617093942 F F F
0.9999159082412632 0.5014287820900165 0.3861844355107849 F F F
0.5000468442640340 0.0012405777053175 0.2551109851635260 F F F
0.5006350908432040 0.0028167276024007 0.5178066433853417 F F F
0.0000425512044160 0.5013668302642813 0.2551292132269296 F F F
0.0003935398498740 0.5024738001253084 0.5178534476942858 F F F
0.9999963680928161 0.0024343282120824 0.1951415310240847 F F F
0.0018095195494183 0.0056185273435077 0.4506558158889931 F F F
0.5001154570587900 0.5021670305706394 0.1945551499920128 F F F
0.5030254650327208 0.5054186938864191 0.4506993637969288 F F F
0.0002331871464634 0.0010894121029636 0.3205774190326380 F F F
0.9998574322427345 0.0017922837872035 0.5787686670444216 F F F
0.4999561599569162 0.5011396071123286 0.3209479615824904 F F F
0.4999391569328395 0.5019117234332384 0.5782719360635156 F F F
0.0001820407962327 0.0009336924935894 0.3889183956778837 F F F
0.4991159202658650 0.5009747736566155 0.3870565535644417 F F F
0.7499688730477274 0.7519152281892261 0.1982215544135926 F F F
0.7460070735917768 0.7475353740413766 0.4556067744369372 F F F
0.2509779912048131 0.2506568951655126 0.1981998053611704 F F F
0.2550144334364930 0.2558423157767677 0.4554285661347066 F F F
0.7476475373709164 0.2528504034200054 0.1977644148674784 F F F
0.7484097268604941 0.2502604601816998 0.4562378099525048 F F F
0.2526203320673659 0.7499171610678559 0.1977611381623419 F F F
0.2489703541686410 0.7511468336450235 0.4558636197328667 F F F
0.7555015661358766 0.7563256609343014 0.3163069158977194 F F F
0.7497381342247991 0.7518038813278523 0.5722457821879203 F F F
0.2444709851093023 0.2460869823674230 0.3162678179553140 F F F
0.2509680241996932 0.2530813513955223 0.5721353555951225 F F F
0.0002290044350559 0.0009467487247790 0.2571840966499153 F F F
0.0002186716498258 0.0029698445031414 0.5112394468243124 F F F
0.5001349637049941 0.5011601715116711 0.2587145229426611 F F F
0.5005009949774717 0.5027696160829507 0.5125209546261758 F F F
0.7457758372205134 0.2559114348197014 0.3154574889945181 F F F
0.7502376990876485 0.2530985454935148 0.5719458598620193 F F F
0.2547835265212584 0.7468172516873040 0.3153921919028804 F F F
0.2509301645268991 0.7523111318219549 0.5719360132323956 F F F
0.4591204212072982 0.4162235735161644 0.6469550460535223 T T T
0.5638656322600041 0.5143752587967642 0.6836155965612822 T T T
0.4827144451977522 0.6733907842990134 0.6879369680067875 T T T
I use 3*3*1 MP KPOINTS and POTCAR:
TITEL = PAW_PBE Ba_sv 06Sep2000
TITEL = PAW_PBE Pr_3 07Sep2000
TITEL = PAW_PBE Co 02Aug2007
TITEL = PAW_PBE O 08Apr2002
TITEL = PAW_PBE H 15Jun2001
The OSZICAR oscillates like this:
1 F= -.24221658E+03 E0= -.24220395E+03 d E =-.242217E+03 mag= 25.9292
2 F= -.24228594E+03 E0= -.24227510E+03 d E =-.693613E-01 mag= 25.8782
3 F= -.24228628E+03 E0= -.24227570E+03 d E =-.332607E-03 mag= 25.8858
4 F= -.24229100E+03 E0= -.24228024E+03 d E =-.472339E-02 mag= 25.8893
5 F= 0.16257889E+05 E0= 0.16257899E+05 d E =0.165002E+05 mag= 25.8921
6 F= 0.16562897E+05 E0= 0.16562907E+05 d E =0.305008E+03 mag= 25.8930
7 F= -.24229661E+03 E0= -.24228587E+03 d E =-.168052E+05 mag= 25.8939
8 F= 0.13430082E+04 E0= 0.13430191E+04 d E =0.158530E+04 mag= 25.8937
9 F= 0.82089158E+03 E0= 0.82090224E+03 d E =-.522117E+03 mag= 25.8929
10 F= 0.74272031E+04 E0= 0.74272138E+04 d E =0.660631E+04 mag= 25.8957
11 F= -.24230018E+03 E0= -.24228947E+03 d E =-.766950E+04 mag= 25.8960
12 F= -.24230082E+03 E0= -.24229007E+03 d E =-.640656E-03 mag= 25.8961
13 F= 0.32872674E+04 E0= 0.32872780E+04 d E =0.352957E+04 mag= 25.8972
14 F= 0.13031296E+04 E0= 0.13031403E+04 d E =-.198414E+04 mag= 25.8952
15 F= -.24230161E+03 E0= -.24229091E+03 d E =-.154543E+04 mag= 25.8953
16 F= 0.36658762E+04 E0= 0.36658864E+04 d E =0.390818E+04 mag= 25.8946
17 F= -.19138026E+03 E0= -.19136998E+03 d E =-.385726E+04 mag= 25.8895
18 F= -.24226896E+03 E0= -.24225874E+03 d E =-.508887E+02 mag= 25.8885
19 F= -.24227058E+03 E0= -.24226063E+03 d E =-.162015E-02 mag= 25.8918
20 F= -.24227456E+03 E0= -.24226434E+03 d E =-.397953E-02 mag= 25.8881
21 F= -.24228784E+03 E0= -.24227770E+03 d E =-.132768E-01 mag= 25.8882
22 F= -.24224118E+03 E0= -.24223130E+03 d E =0.466599E-01 mag= 25.8831
23 F= -.24223336E+03 E0= -.24222356E+03 d E =0.781753E-02 mag= 25.8817
24 F= -.24222502E+03 E0= -.24221529E+03 d E =0.834143E-02 mag= 25.8813
25 F= -.24218383E+03 E0= -.24217443E+03 d E =0.411943E-01 mag= 25.8812
26 F= -.24214702E+03 E0= -.24213791E+03 d E =0.368031E-01 mag= 25.8979
27 F= -.24218085E+03 E0= -.24217349E+03 d E =-.338230E-01 mag= 26.0447
28 F= -.24217782E+03 E0= -.24217053E+03 d E =0.302366E-02 mag= 26.0427
29 F= 0.24889296E+05 E0= 0.24889303E+05 d E =0.251315E+05 mag= 26.0321
30 F= 0.40347135E+03 E0= 0.40347864E+03 d E =-.244858E+05 mag= 26.0338
31 F= -.24214854E+03 E0= -.24214121E+03 d E =-.645620E+03 mag= 26.0327
32 F= -.24214760E+03 E0= -.24214027E+03 d E =0.944322E-03 mag= 26.0323
33 F= -.24213997E+03 E0= -.24213270E+03 d E =0.762709E-02 mag= 26.0317
34 F= -.24213936E+03 E0= -.24213205E+03 d E =0.612125E-03 mag= 26.0311
35 F= 0.98055656E+02 E0= 0.98063034E+02 d E =0.340195E+03 mag= 26.0305
36 F= 0.11614409E+04 E0= 0.11614483E+04 d E =0.106339E+04 mag= 26.0310
37 F= -.24214692E+03 E0= -.24213954E+03 d E =-.140359E+04 mag= 26.0323
38 F= 0.36708473E+04 E0= 0.36708547E+04 d E =0.391299E+04 mag= 26.0327
39 F= -.21624626E+03 E0= -.21623893E+03 d E =-.388709E+04 mag= 26.0329
40 F= -.24214158E+03 E0= -.24213420E+03 d E =-.258953E+02 mag= 26.0327
41 F= 0.12499562E+05 E0= 0.12499570E+05 d E =0.127417E+05 mag= 26.0357
42 F= 0.41190189E+03 E0= 0.41190910E+03 d E =-.120877E+05 mag= 26.0419
43 F= 0.52188807E+04 E0= 0.52188880E+04 d E =0.480698E+04 mag= 26.0326
44 F= -.24201875E+03 E0= -.24201139E+03 d E =-.546090E+04 mag= 26.0316
45 F= -.24215045E+03 E0= -.24214284E+03 d E =-.131700E+00 mag= 26.0295
46 F= -.96323793E+02 E0= -.96316373E+02 d E =0.145827E+03 mag= 26.0321
Thank you!
I am calculating a perovskite surface slab with adsorbed *OOH and *OO radicals. I tried to reduce POTIM to 0.05, but the energies during relaxation still sometime jump dramatically, making it difficult to converge to reliable ground state.
I also checked XDATCAR, the structure relaxations during the whole ionic steps does not vary too much or "go crazy". Thus, I am thinking there may be other factors .
Here is my INCAR:
ISTART = 0
ICHARG = 2
ISIF = 2
IDIPOL = 3
#keep these the same
ENCUT = 520.00
ISYM = 0
EDIFF = 1.E-5
GGA = PE
IBRION = 1
NSW = 200
ISMEAR = 0
SIGMA = 0.05
NELM = 500
NELMIN = 8
NELMDL = -8
ALGO = NORMAL
LDIAG = .T.
LASPH = .TRUE.
VOSKOWN = 1
LORBIT = 11
LWAVE = .FALSE.
LCHARG = .TRUE.
LREAL = AUTO
KPAR = 4
NCORE = 4
#LDA+U
LDAU=.TRUE.
LDAUTYPE=2
LDAUL=-1 -1 2 -1 -1
LDAUJ=0.0 0.0 0.0 0.0 0.0
LDAUPRINT=1
LMAXMIX=4
LDAUU= 0.0 0.0 4.0 0.0 0.0
#Magnetic Flags
ISPIN = 2
MAGMOM = 2*0.0 4*0.0 8*4.0 25*0.0
EDIFFG = -1E-3
POTIM = 0.05
Here is my POSCAR:
Ba1 La1 Co2 O6
1.00000000000000
5.4972262382999997 0.0000000000000000 0.0000000000000000
-0.0276054081000000 5.4654854758999996 0.0000000000000000
0.0109049485000000 0.0904126544000000 30.6688349671000005
Ba Pr Co O H
2 4 8 24 1
Selective dynamics
Direct
0.5002047570371886 0.0016792233053167 0.3860412617093942 F F F
0.9999159082412632 0.5014287820900165 0.3861844355107849 F F F
0.5000468442640340 0.0012405777053175 0.2551109851635260 F F F
0.5006350908432040 0.0028167276024007 0.5178066433853417 F F F
0.0000425512044160 0.5013668302642813 0.2551292132269296 F F F
0.0003935398498740 0.5024738001253084 0.5178534476942858 F F F
0.9999963680928161 0.0024343282120824 0.1951415310240847 F F F
0.0018095195494183 0.0056185273435077 0.4506558158889931 F F F
0.5001154570587900 0.5021670305706394 0.1945551499920128 F F F
0.5030254650327208 0.5054186938864191 0.4506993637969288 F F F
0.0002331871464634 0.0010894121029636 0.3205774190326380 F F F
0.9998574322427345 0.0017922837872035 0.5787686670444216 F F F
0.4999561599569162 0.5011396071123286 0.3209479615824904 F F F
0.4999391569328395 0.5019117234332384 0.5782719360635156 F F F
0.0001820407962327 0.0009336924935894 0.3889183956778837 F F F
0.4991159202658650 0.5009747736566155 0.3870565535644417 F F F
0.7499688730477274 0.7519152281892261 0.1982215544135926 F F F
0.7460070735917768 0.7475353740413766 0.4556067744369372 F F F
0.2509779912048131 0.2506568951655126 0.1981998053611704 F F F
0.2550144334364930 0.2558423157767677 0.4554285661347066 F F F
0.7476475373709164 0.2528504034200054 0.1977644148674784 F F F
0.7484097268604941 0.2502604601816998 0.4562378099525048 F F F
0.2526203320673659 0.7499171610678559 0.1977611381623419 F F F
0.2489703541686410 0.7511468336450235 0.4558636197328667 F F F
0.7555015661358766 0.7563256609343014 0.3163069158977194 F F F
0.7497381342247991 0.7518038813278523 0.5722457821879203 F F F
0.2444709851093023 0.2460869823674230 0.3162678179553140 F F F
0.2509680241996932 0.2530813513955223 0.5721353555951225 F F F
0.0002290044350559 0.0009467487247790 0.2571840966499153 F F F
0.0002186716498258 0.0029698445031414 0.5112394468243124 F F F
0.5001349637049941 0.5011601715116711 0.2587145229426611 F F F
0.5005009949774717 0.5027696160829507 0.5125209546261758 F F F
0.7457758372205134 0.2559114348197014 0.3154574889945181 F F F
0.7502376990876485 0.2530985454935148 0.5719458598620193 F F F
0.2547835265212584 0.7468172516873040 0.3153921919028804 F F F
0.2509301645268991 0.7523111318219549 0.5719360132323956 F F F
0.4591204212072982 0.4162235735161644 0.6469550460535223 T T T
0.5638656322600041 0.5143752587967642 0.6836155965612822 T T T
0.4827144451977522 0.6733907842990134 0.6879369680067875 T T T
I use 3*3*1 MP KPOINTS and POTCAR:
TITEL = PAW_PBE Ba_sv 06Sep2000
TITEL = PAW_PBE Pr_3 07Sep2000
TITEL = PAW_PBE Co 02Aug2007
TITEL = PAW_PBE O 08Apr2002
TITEL = PAW_PBE H 15Jun2001
The OSZICAR oscillates like this:
1 F= -.24221658E+03 E0= -.24220395E+03 d E =-.242217E+03 mag= 25.9292
2 F= -.24228594E+03 E0= -.24227510E+03 d E =-.693613E-01 mag= 25.8782
3 F= -.24228628E+03 E0= -.24227570E+03 d E =-.332607E-03 mag= 25.8858
4 F= -.24229100E+03 E0= -.24228024E+03 d E =-.472339E-02 mag= 25.8893
5 F= 0.16257889E+05 E0= 0.16257899E+05 d E =0.165002E+05 mag= 25.8921
6 F= 0.16562897E+05 E0= 0.16562907E+05 d E =0.305008E+03 mag= 25.8930
7 F= -.24229661E+03 E0= -.24228587E+03 d E =-.168052E+05 mag= 25.8939
8 F= 0.13430082E+04 E0= 0.13430191E+04 d E =0.158530E+04 mag= 25.8937
9 F= 0.82089158E+03 E0= 0.82090224E+03 d E =-.522117E+03 mag= 25.8929
10 F= 0.74272031E+04 E0= 0.74272138E+04 d E =0.660631E+04 mag= 25.8957
11 F= -.24230018E+03 E0= -.24228947E+03 d E =-.766950E+04 mag= 25.8960
12 F= -.24230082E+03 E0= -.24229007E+03 d E =-.640656E-03 mag= 25.8961
13 F= 0.32872674E+04 E0= 0.32872780E+04 d E =0.352957E+04 mag= 25.8972
14 F= 0.13031296E+04 E0= 0.13031403E+04 d E =-.198414E+04 mag= 25.8952
15 F= -.24230161E+03 E0= -.24229091E+03 d E =-.154543E+04 mag= 25.8953
16 F= 0.36658762E+04 E0= 0.36658864E+04 d E =0.390818E+04 mag= 25.8946
17 F= -.19138026E+03 E0= -.19136998E+03 d E =-.385726E+04 mag= 25.8895
18 F= -.24226896E+03 E0= -.24225874E+03 d E =-.508887E+02 mag= 25.8885
19 F= -.24227058E+03 E0= -.24226063E+03 d E =-.162015E-02 mag= 25.8918
20 F= -.24227456E+03 E0= -.24226434E+03 d E =-.397953E-02 mag= 25.8881
21 F= -.24228784E+03 E0= -.24227770E+03 d E =-.132768E-01 mag= 25.8882
22 F= -.24224118E+03 E0= -.24223130E+03 d E =0.466599E-01 mag= 25.8831
23 F= -.24223336E+03 E0= -.24222356E+03 d E =0.781753E-02 mag= 25.8817
24 F= -.24222502E+03 E0= -.24221529E+03 d E =0.834143E-02 mag= 25.8813
25 F= -.24218383E+03 E0= -.24217443E+03 d E =0.411943E-01 mag= 25.8812
26 F= -.24214702E+03 E0= -.24213791E+03 d E =0.368031E-01 mag= 25.8979
27 F= -.24218085E+03 E0= -.24217349E+03 d E =-.338230E-01 mag= 26.0447
28 F= -.24217782E+03 E0= -.24217053E+03 d E =0.302366E-02 mag= 26.0427
29 F= 0.24889296E+05 E0= 0.24889303E+05 d E =0.251315E+05 mag= 26.0321
30 F= 0.40347135E+03 E0= 0.40347864E+03 d E =-.244858E+05 mag= 26.0338
31 F= -.24214854E+03 E0= -.24214121E+03 d E =-.645620E+03 mag= 26.0327
32 F= -.24214760E+03 E0= -.24214027E+03 d E =0.944322E-03 mag= 26.0323
33 F= -.24213997E+03 E0= -.24213270E+03 d E =0.762709E-02 mag= 26.0317
34 F= -.24213936E+03 E0= -.24213205E+03 d E =0.612125E-03 mag= 26.0311
35 F= 0.98055656E+02 E0= 0.98063034E+02 d E =0.340195E+03 mag= 26.0305
36 F= 0.11614409E+04 E0= 0.11614483E+04 d E =0.106339E+04 mag= 26.0310
37 F= -.24214692E+03 E0= -.24213954E+03 d E =-.140359E+04 mag= 26.0323
38 F= 0.36708473E+04 E0= 0.36708547E+04 d E =0.391299E+04 mag= 26.0327
39 F= -.21624626E+03 E0= -.21623893E+03 d E =-.388709E+04 mag= 26.0329
40 F= -.24214158E+03 E0= -.24213420E+03 d E =-.258953E+02 mag= 26.0327
41 F= 0.12499562E+05 E0= 0.12499570E+05 d E =0.127417E+05 mag= 26.0357
42 F= 0.41190189E+03 E0= 0.41190910E+03 d E =-.120877E+05 mag= 26.0419
43 F= 0.52188807E+04 E0= 0.52188880E+04 d E =0.480698E+04 mag= 26.0326
44 F= -.24201875E+03 E0= -.24201139E+03 d E =-.546090E+04 mag= 26.0316
45 F= -.24215045E+03 E0= -.24214284E+03 d E =-.131700E+00 mag= 26.0295
46 F= -.96323793E+02 E0= -.96316373E+02 d E =0.145827E+03 mag= 26.0321
Thank you!