output file of total energy vs acell

Total energy, geometry optimization, DFT+U, spin....

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BAMGBOSE, M. K.
Posts: 87
Joined: Mon Jul 02, 2012 1:40 pm
Location: Department of Physics, Federal University of Agriculture Abeokuta, Nigeria.

output file of total energy vs acell

Post by BAMGBOSE, M. K. » Fri Jul 13, 2012 1:19 am

Hi, can someone please look at my output and tell me if the calculation is right or wrong. I think acell of MgB2 should be around a=5.85Bohr, but from my calculation i got 6.0Bohr.
-outvars: echo values of variables after computation --------
acell1 5.2280332760E+00 5.2280332760E+00 5.2280332760E+00 Bohr
acell2 5.3280332760E+00 5.3280332760E+00 5.3280332760E+00 Bohr
acell3 5.4280332760E+00 5.4280332760E+00 5.4280332760E+00 Bohr
acell4 5.5280332760E+00 5.5280332760E+00 5.5280332760E+00 Bohr
acell5 5.6280332760E+00 5.6280332760E+00 5.6280332760E+00 Bohr
acell6 5.7280332760E+00 5.7280332760E+00 5.7280332760E+00 Bohr
acell7 5.8280332760E+00 5.8280332760E+00 5.8280332760E+00 Bohr
acell8 5.9280332760E+00 5.9280332760E+00 5.9280332760E+00 Bohr
acell9 6.0280332760E+00 6.0280332760E+00 6.0280332760E+00 Bohr
acell10 6.1280332760E+00 6.1280332760E+00 6.1280332760E+00 Bohr
acell11 6.2280332760E+00 6.2280332760E+00 6.2280332760E+00 Bohr
acell12 6.3280332760E+00 6.3280332760E+00 6.3280332760E+00 Bohr
amu 2.43050000E+01 1.08110000E+01
ecut 5.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -8.0755963150E+00
etotal2 -8.1058161310E+00
etotal3 -8.1301618737E+00
etotal4 -8.1493217604E+00
etotal5 -8.1639036632E+00
etotal6 -8.1744439819E+00
etotal7 -8.1814125642E+00
etotal8 -8.1852365910E+00
etotal9 -8.1862918823E+00
etotal10 -8.1849170811E+00
etotal11 -8.1814149440E+00
etotal12 -8.1760351470E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -1.5590142420E-23 1.6533972948E-39
-0.0000000000E+00 1.5590142420E-23 -1.6533972948E-39
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -1.5297536470E-23 1.6223652571E-39
-0.0000000000E+00 1.5297536470E-23 -1.6223652571E-39
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -1.7786598695E-24 1.8863403151E-40
-0.0000000000E+00 1.7786598695E-24 -1.8863403151E-40
fcart7 -0.0000000000E+00 -1.8646835503E-23 1.9775718878E-39
-0.0000000000E+00 9.3234177514E-24 -9.8878594390E-40
-0.0000000000E+00 9.3234177514E-24 -9.8878594390E-40
fcart8 -0.0000000000E+00 3.6664564027E-23 -3.8884244508E-39
-0.0000000000E+00 9.1661410068E-24 -9.7210611270E-40
-0.0000000000E+00 -4.5830705034E-23 4.8605305635E-39
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -1.0816898928E-22 1.1471756283E-38
-0.0000000000E+00 1.0816898928E-22 -1.1471756283E-38
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 5.3201919559E-23 -5.6422775051E-39
-0.0000000000E+00 -5.3201919559E-23 5.6422775051E-39
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -8.0500705943E-25 8.5374235750E-41
-0.0000000000E+00 8.0500705943E-25 -8.5374235750E-41
getwfk -1
M. K. Bamgbose (PhD),
Condensed Matter Physics.

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: output file of total energy vs acell

Post by jzwanzig » Fri Jul 13, 2012 3:27 pm

You should do the calculation using optcell, see Tutorial 3, it's much easier and more reliable. Secondly, it's typically unexpected to get relaxed lattice parameters that match experiment, because the exchange correlation models are imperfect. LDA typically gives relaxed cells 1-3% smaller than experiment, while GGA models like PBE typically give 1-3% larger than experiment.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

BAMGBOSE, M. K.
Posts: 87
Joined: Mon Jul 02, 2012 1:40 pm
Location: Department of Physics, Federal University of Agriculture Abeokuta, Nigeria.

Re: output file of total energy vs acell

Post by BAMGBOSE, M. K. » Fri Jul 13, 2012 4:22 pm

Josef W. Zwanziger thanks for usual assistance.
M. K. Bamgbose (PhD),
Condensed Matter Physics.

BAMGBOSE, M. K.
Posts: 87
Joined: Mon Jul 02, 2012 1:40 pm
Location: Department of Physics, Federal University of Agriculture Abeokuta, Nigeria.

Re: output file of total energy vs acell

Post by BAMGBOSE, M. K. » Sat Aug 24, 2013 1:59 pm

Dear Jzwanzig,
please help me out. I am working on cubic system and i have the following output

"Scale of Primitive Cell (acell) [bohr]
8.80000000000000E+00 8.80000000000000E+00 8.80000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 4.40000000000000E+00 4.40000000000000E+00
4.40000000000000E+00 0.00000000000000E+00 4.40000000000000E+00
4.40000000000000E+00 4.40000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.70368000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
6.22253967444162E+00 6.22253967444162E+00 6.22253967444162E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-9.31428390291595E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -9.31428390291594E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -9.31428390291593E-04
Total energy (etotal) [Ha]= -1.18290446959563E+01


Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.31428390E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.31428390E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -9.31428390E-04 sigma(2 1)= 0.00000000E+00

-Cartesian components of stress tensor (GPa) [Pressure= 2.7404E+01 GPa]
- sigma(1 1)= -2.74035647E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.74035647E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.74035647E+01 sigma(2 1)= 0.00000000E+00"

I don't know values to pick from this output to calculate bulk modulus and pressure derivative of bulk modulus.
Thanks
M. K. Bamgbose (PhD),
Condensed Matter Physics.

shalom
Posts: 12
Joined: Wed Mar 01, 2017 5:00 pm

Re: output file of total energy vs acell

Post by shalom » Mon Mar 18, 2019 2:55 am

Dear Mr BAMGBOSE, M. K.
It would be very beneficial if you presented us the input file. cordially ...

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