Some questions regarding MD calculations
Posted: Wed Oct 06, 2010 9:33 am
Dear support,
I want to use VASP for AIMD calculations to test the melting curve for aluminium. The INCAR file is:
ENCUT = 400
ISIF = 3
IBRION = 0
EDIFF = 0.000001
ISMEAR = 1
SIGMA = 0.1
EDIFFG = -0.01
ISPIN = 1
NSW = 1000
NBLOCK = 1
KBLOCK = 100
APACO = 10
LREAL = A
IALGO = 48
SMASS = 2.0
POTIM = 3.00
TEBEG = 10
*****************************************
The POSCAR file is:
Al Alpeo
1.0
8.09999999999999964473 0.00000000000000000000 0.00000000000000000000
0.00000000000000000000 8.09999999999999964473 0.00000000000000000000
0.00000000000000000000 0.00000000000000000000 4.04999999999999982236
16
direct
0.00000000000000000000 0.00000000000000000000 0.00000000000000000000 Al
0.25000000000000000000 0.25000000000000000000 0.00000000000000000000 Al
0.00000000000000000000 0.25000000000000000000 0.50000000000000000000 Al
0.25000000000000000000 0.00000000000000000000 0.50000000000000000000 Al
0.00000000000000000000 0.50000000000000000000 0.00000000000000000000 Al
0.25000000000000000000 0.75000000000000000000 0.00000000000000000000 Al
0.00000000000000000000 0.75000000000000000000 0.50000000000000000000 Al
0.25000000000000000000 0.50000000000000000000 0.50000000000000000000 Al
0.50000000000000000000 0.00000000000000000000 0.00000000000000000000 Al
0.75000000000000000000 0.25000000000000000000 0.00000000000000000000 Al
0.50000000000000000000 0.25000000000000000000 0.50000000000000000000 Al
0.75000000000000000000 0.00000000000000000000 0.50000000000000000000 Al
0.50000000000000000000 0.50000000000000000000 0.00000000000000000000 Al
0.75000000000000000000 0.75000000000000000000 0.00000000000000000000 Al
0.50000000000000000000 0.75000000000000000000 0.50000000000000000000 Al
0.75000000000000000000 0.50000000000000000000 0.50000000000000000000 Al
****************************************************
The VASP output is like this:
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| VASP found 45 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 3
reading WAVECAR
prediction of wavefunctions initialized
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.176755890687E+03 0.17676E+03 -0.10553E+04 10527 0.797E+02
RMM: 2 -0.915324676078E+01 -0.18591E+03 -0.18076E+03 10527 0.161E+02
RMM: 3 -0.517499269968E+02 -0.42597E+02 -0.42624E+02 10527 0.485E+01
RMM: 4 -0.616987413901E+02 -0.99488E+01 -0.98435E+01 10527 0.264E+01
RMM: 5 -0.653651963045E+02 -0.36665E+01 -0.30389E+01 10527 0.140E+01
RMM: 6 -0.666760112261E+02 -0.13108E+01 -0.10820E+01 10527 0.753E+00
RMM: 7 -0.671866790970E+02 -0.51067E+00 -0.41455E+00 10527 0.428E+00
RMM: 8 -0.673908153050E+02 -0.20414E+00 -0.17122E+00 10527 0.242E+00
RMM: 9 -0.675158813599E+02 -0.12507E+00 -0.11033E+00 21447 0.143E+00
RMM: 10 -0.675395896099E+02 -0.23708E-01 -0.18617E-01 21147 0.362E-01
RMM: 11 -0.675410974749E+02 -0.15079E-02 -0.54324E-03 17952 0.578E-02
RMM: 12 -0.675411185703E+02 -0.21095E-04 -0.11283E-04 15066 0.101E-02 0.369E+00
RMM: 13 -0.672590832916E+02 0.28204E+00 -0.40726E-02 21054 0.798E-01 0.227E+00
RMM: 14 -0.670773334772E+02 0.18175E+00 -0.11038E-01 21054 0.128E+00 0.948E-02
RMM: 15 -0.670773239590E+02 0.95182E-05 -0.15860E-03 21061 0.170E-01 0.204E-02
RMM: 16 -0.670773221781E+02 0.17809E-05 -0.30669E-05 21167 0.199E-02 0.384E-03
RMM: 17 -0.670773220176E+02 0.16053E-06 -0.11586E-06 13500 0.389E-03
1 T= 10. E= -.67057933E+02 F= -.67077322E+02 E0= -.67076305E+02 EK= 0.19389E-01 SP= 0.00E+00 SK= 0.34E-19
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670782852460E+02 -0.67078E+02 -0.14588E-02 21054 0.511E-01 0.238E-02
RMM: 2 -0.670782575715E+02 0.27674E-04 -0.19122E-04 21067 0.616E-02 0.132E-02
RMM: 3 -0.670782486406E+02 0.89309E-05 -0.27709E-05 21101 0.169E-02 0.499E-03
RMM: 4 -0.670782484176E+02 0.22304E-06 -0.27884E-06 14373 0.528E-03
2 T= 10. E= -.67058057E+02 F= -.67078248E+02 E0= -.67077234E+02 EK= 0.20191E-01 SP= 0.52E-12 SK= 0.21E-09
Information: wave function orthogonal band 33 0.8948
Information: wave function orthogonal band 33 0.8958
Information: wave function orthogonal band 33 0.8910
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670790884879E+02 -0.67079E+02 -0.54211E-05 21111 0.256E-02 0.105E-03
RMM: 2 -0.670790886696E+02 -0.18175E-06 -0.20900E-06 14009 0.380E-03
3 T= 11. E= -.67058050E+02 F= -.67079089E+02 E0= -.67078081E+02 EK= 0.21039E-01 SP= 0.41E-07 SK= 0.35E-08
Information: wave function orthogonal band 33 0.8863
Information: wave function orthogonal band 33 0.8196
Information: wave function orthogonal band 33 0.8344
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670786359279E+02 -0.67079E+02 -0.66435E-05 21073 0.312E-02 0.161E-03
RMM: 2 -0.670786359632E+02 -0.35299E-07 -0.20367E-06 13858 0.433E-03
4 T= 11. E= -.67057932E+02 F= -.67078636E+02 E0= -.67077640E+02 EK= 0.20703E-01 SP= 0.17E-06 SK= 0.13E-07
Information: wave function orthogonal band 32 0.8795
Information: wave function orthogonal band 33 0.8916
Information: wave function orthogonal band 33 0.8848
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670768437715E+02 -0.67077E+02 -0.68321E-05 21073 0.312E-02 0.183E-03
RMM: 2 -0.670768437907E+02 -0.19185E-07 -0.23486E-06 14025 0.482E-03
5 T= 10. E= -.67057989E+02 F= -.67076844E+02 E0= -.67075864E+02 EK= 0.18854E-01 SP= 0.36E-06 SK= 0.16E-07
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670739463445E+02 -0.67074E+02 -0.71200E-05 21054 0.340E-02 0.197E-03
RMM: 2 -0.670739461561E+02 0.18842E-06 -0.15454E-06 13363 0.467E-03
6 T= 8. E= -.67058016E+02 F= -.67073946E+02 E0= -.67072983E+02 EK= 0.15929E-01 SP= 0.53E-06 SK= 0.30E-08
bond charge predicted
**********************************
My questions are:
1. Are the settings in INCAR file reasonable?
2. Is the warning at the beginning of VASP output important?
3. The VASP output shows that the temperature fluctuates around 10K , how should I avoid this and when can I collect the statistical quantities?
4. Can I avoid the "Information: wave function orthogonal band " shown in the VASP output?
5. It is known that only constant volume can run for VASP MD. Then how can I control the pressure? Different volumes at a fixed temperate will generate different results.
Many thanks.
I want to use VASP for AIMD calculations to test the melting curve for aluminium. The INCAR file is:
ENCUT = 400
ISIF = 3
IBRION = 0
EDIFF = 0.000001
ISMEAR = 1
SIGMA = 0.1
EDIFFG = -0.01
ISPIN = 1
NSW = 1000
NBLOCK = 1
KBLOCK = 100
APACO = 10
LREAL = A
IALGO = 48
SMASS = 2.0
POTIM = 3.00
TEBEG = 10
*****************************************
The POSCAR file is:
Al Alpeo
1.0
8.09999999999999964473 0.00000000000000000000 0.00000000000000000000
0.00000000000000000000 8.09999999999999964473 0.00000000000000000000
0.00000000000000000000 0.00000000000000000000 4.04999999999999982236
16
direct
0.00000000000000000000 0.00000000000000000000 0.00000000000000000000 Al
0.25000000000000000000 0.25000000000000000000 0.00000000000000000000 Al
0.00000000000000000000 0.25000000000000000000 0.50000000000000000000 Al
0.25000000000000000000 0.00000000000000000000 0.50000000000000000000 Al
0.00000000000000000000 0.50000000000000000000 0.00000000000000000000 Al
0.25000000000000000000 0.75000000000000000000 0.00000000000000000000 Al
0.00000000000000000000 0.75000000000000000000 0.50000000000000000000 Al
0.25000000000000000000 0.50000000000000000000 0.50000000000000000000 Al
0.50000000000000000000 0.00000000000000000000 0.00000000000000000000 Al
0.75000000000000000000 0.25000000000000000000 0.00000000000000000000 Al
0.50000000000000000000 0.25000000000000000000 0.50000000000000000000 Al
0.75000000000000000000 0.00000000000000000000 0.50000000000000000000 Al
0.50000000000000000000 0.50000000000000000000 0.00000000000000000000 Al
0.75000000000000000000 0.75000000000000000000 0.00000000000000000000 Al
0.50000000000000000000 0.75000000000000000000 0.50000000000000000000 Al
0.75000000000000000000 0.50000000000000000000 0.50000000000000000000 Al
****************************************************
The VASP output is like this:
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| VASP found 45 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 3
reading WAVECAR
prediction of wavefunctions initialized
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.176755890687E+03 0.17676E+03 -0.10553E+04 10527 0.797E+02
RMM: 2 -0.915324676078E+01 -0.18591E+03 -0.18076E+03 10527 0.161E+02
RMM: 3 -0.517499269968E+02 -0.42597E+02 -0.42624E+02 10527 0.485E+01
RMM: 4 -0.616987413901E+02 -0.99488E+01 -0.98435E+01 10527 0.264E+01
RMM: 5 -0.653651963045E+02 -0.36665E+01 -0.30389E+01 10527 0.140E+01
RMM: 6 -0.666760112261E+02 -0.13108E+01 -0.10820E+01 10527 0.753E+00
RMM: 7 -0.671866790970E+02 -0.51067E+00 -0.41455E+00 10527 0.428E+00
RMM: 8 -0.673908153050E+02 -0.20414E+00 -0.17122E+00 10527 0.242E+00
RMM: 9 -0.675158813599E+02 -0.12507E+00 -0.11033E+00 21447 0.143E+00
RMM: 10 -0.675395896099E+02 -0.23708E-01 -0.18617E-01 21147 0.362E-01
RMM: 11 -0.675410974749E+02 -0.15079E-02 -0.54324E-03 17952 0.578E-02
RMM: 12 -0.675411185703E+02 -0.21095E-04 -0.11283E-04 15066 0.101E-02 0.369E+00
RMM: 13 -0.672590832916E+02 0.28204E+00 -0.40726E-02 21054 0.798E-01 0.227E+00
RMM: 14 -0.670773334772E+02 0.18175E+00 -0.11038E-01 21054 0.128E+00 0.948E-02
RMM: 15 -0.670773239590E+02 0.95182E-05 -0.15860E-03 21061 0.170E-01 0.204E-02
RMM: 16 -0.670773221781E+02 0.17809E-05 -0.30669E-05 21167 0.199E-02 0.384E-03
RMM: 17 -0.670773220176E+02 0.16053E-06 -0.11586E-06 13500 0.389E-03
1 T= 10. E= -.67057933E+02 F= -.67077322E+02 E0= -.67076305E+02 EK= 0.19389E-01 SP= 0.00E+00 SK= 0.34E-19
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670782852460E+02 -0.67078E+02 -0.14588E-02 21054 0.511E-01 0.238E-02
RMM: 2 -0.670782575715E+02 0.27674E-04 -0.19122E-04 21067 0.616E-02 0.132E-02
RMM: 3 -0.670782486406E+02 0.89309E-05 -0.27709E-05 21101 0.169E-02 0.499E-03
RMM: 4 -0.670782484176E+02 0.22304E-06 -0.27884E-06 14373 0.528E-03
2 T= 10. E= -.67058057E+02 F= -.67078248E+02 E0= -.67077234E+02 EK= 0.20191E-01 SP= 0.52E-12 SK= 0.21E-09
Information: wave function orthogonal band 33 0.8948
Information: wave function orthogonal band 33 0.8958
Information: wave function orthogonal band 33 0.8910
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670790884879E+02 -0.67079E+02 -0.54211E-05 21111 0.256E-02 0.105E-03
RMM: 2 -0.670790886696E+02 -0.18175E-06 -0.20900E-06 14009 0.380E-03
3 T= 11. E= -.67058050E+02 F= -.67079089E+02 E0= -.67078081E+02 EK= 0.21039E-01 SP= 0.41E-07 SK= 0.35E-08
Information: wave function orthogonal band 33 0.8863
Information: wave function orthogonal band 33 0.8196
Information: wave function orthogonal band 33 0.8344
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670786359279E+02 -0.67079E+02 -0.66435E-05 21073 0.312E-02 0.161E-03
RMM: 2 -0.670786359632E+02 -0.35299E-07 -0.20367E-06 13858 0.433E-03
4 T= 11. E= -.67057932E+02 F= -.67078636E+02 E0= -.67077640E+02 EK= 0.20703E-01 SP= 0.17E-06 SK= 0.13E-07
Information: wave function orthogonal band 32 0.8795
Information: wave function orthogonal band 33 0.8916
Information: wave function orthogonal band 33 0.8848
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670768437715E+02 -0.67077E+02 -0.68321E-05 21073 0.312E-02 0.183E-03
RMM: 2 -0.670768437907E+02 -0.19185E-07 -0.23486E-06 14025 0.482E-03
5 T= 10. E= -.67057989E+02 F= -.67076844E+02 E0= -.67075864E+02 EK= 0.18854E-01 SP= 0.36E-06 SK= 0.16E-07
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
RMM: 1 -0.670739463445E+02 -0.67074E+02 -0.71200E-05 21054 0.340E-02 0.197E-03
RMM: 2 -0.670739461561E+02 0.18842E-06 -0.15454E-06 13363 0.467E-03
6 T= 8. E= -.67058016E+02 F= -.67073946E+02 E0= -.67072983E+02 EK= 0.15929E-01 SP= 0.53E-06 SK= 0.30E-08
bond charge predicted
**********************************
My questions are:
1. Are the settings in INCAR file reasonable?
2. Is the warning at the beginning of VASP output important?
3. The VASP output shows that the temperature fluctuates around 10K , how should I avoid this and when can I collect the statistical quantities?
4. Can I avoid the "Information: wave function orthogonal band " shown in the VASP output?
5. It is known that only constant volume can run for VASP MD. Then how can I control the pressure? Different volumes at a fixed temperate will generate different results.
Many thanks.