In this example we show how to calculate polaron migration barrier on the example of LiFePO4
from IPython.display import Image
from siman.calc_manage import smart_structure_read, add, res
from siman.geo import interpolate
from siman.set_functions import read_vasp_sets
from siman.database import write_database, read_database
%matplotlib inline
st = smart_structure_read('in/POSCAR_LiFePO4_1u_1_end') #read LiFePO4 structure
# st.printme()
st1 = st.localize_polaron(26, -0.2) # displace surrounding oxygens by 0.2 A in the direction of iron, corresponding to oxidation
st2 = st.localize_polaron(27, -0.2)
st1.write_poscar() # write POSCAR to check in jmol that the correct displacement was performed
st2.write_poscar()
-- POSCAR was written to /hdd/home/aksenov/Simulation_wrapper/siman/tutorials/xyz/POSCAR__LiFePO4_1u_1_endpol27 -- POSCAR was written to /hdd/home/aksenov/Simulation_wrapper/siman/tutorials/xyz/POSCAR__LiFePO4_1u_1_endpol28
'/hdd/home/aksenov/Simulation_wrapper/siman/tutorials/xyz/POSCAR__LiFePO4_1u_1_endpol28'
# *images* is the number of intermediate structures
# *write_poscar* write files to folder *poscar_folder*
interpolate(st1, st2, images = 10, write_poscar = 1, omit_edges = 0, poscar_folder = 'xyz/' ) # create intermediate structures by linerar interpolation between st1 and st2
-- POSCAR was written to xyz/1.POSCAR -- POSCAR was written to xyz/2.POSCAR -- POSCAR was written to xyz/3.POSCAR -- POSCAR was written to xyz/4.POSCAR -- POSCAR was written to xyz/5.POSCAR -- POSCAR was written to xyz/6.POSCAR -- POSCAR was written to xyz/7.POSCAR -- POSCAR was written to xyz/8.POSCAR -- POSCAR was written to xyz/9.POSCAR -- POSCAR was written to xyz/10.POSCAR -- POSCAR was written to xyz/11.POSCAR -- POSCAR was written to xyz/12.POSCAR
[<siman.core.structure.Structure at 0x7facc7b7b400>, <siman.core.structure.Structure at 0x7facc7a71ba8>, <siman.core.structure.Structure at 0x7fac9b2146d8>, <siman.core.structure.Structure at 0x7fac9b214cc0>, <siman.core.structure.Structure at 0x7fac9b2146a0>, <siman.core.structure.Structure at 0x7fac9b2144e0>, <siman.core.structure.Structure at 0x7fac9b214278>, <siman.core.structure.Structure at 0x7fac9b214b00>, <siman.core.structure.Structure at 0x7fac9b214be0>, <siman.core.structure.Structure at 0x7fac9b214550>, <siman.core.structure.Structure at 0x7fac9b2145c0>, <siman.core.structure.Structure at 0x7fac9b214e10>]
read_database() # read saved database if available
#Creating new sets for DFT+U calculations from predifined set 'static'
dftu_packet = {'ISTART' :1, 'ICHARG':1, 'LDAUTYPE':2, 'LASPH':'.TRUE.',
'LDAUPRINT':2, 'LMAXMIX' :4, 'LDAU' :'.TRUE.',
'LDAUL':{'Cu':2, 'Ti':2, 'Nb':2, 'Co':2 , 'Fe':2 , 'Ni':2 , 'Mn':2 , 'V':2 , 'Cr':2, 'Mo':2 },
'LDAUU':{'Cu':4.0, 'Ti':0, 'Nb':1.5, 'Co':3.4, 'Fe':4.0, 'Ni':6.2, 'Mn':3.9, 'V':3.1 , 'Cr':3.5, 'Fe/S':1.9, 'Mo':3 },
'LDAUJ':{'Cu':0.0, 'Ti':0.0, 'Nb':0.0, 'Co':0.0, 'Fe':0.0, 'Ni':0.0, 'Mn':0.0, 'V':0.0 , 'Cr':0.0, 'Fe/S':0 , 'Mo':0 } } # universal set, Jain2011 azh values, Ni from genome
mag_packet = {
'GGA_COMPAT': '.FALSE.',
'ISPIN':2,
'LORBIT':11, #more info
'magnetic_moments':{'Ti':0.6, 'Nb':0.6, 'V':5, 'Fe':5, 'Co':5, 'Mn':5, 'Ni':5, 'Cr':5, }
}
read_vasp_sets([('1', 'static', {'ISIF':2, 'NSW':25, 'EDIFFG':-0.025}, 'override')]) #new set '1' from 'static' with 'NSW' = 2
read_vasp_sets([('1m', '1',mag_packet , 'override')]) #new set '1m' from '1'
read_vasp_sets([('1u', '1m',dftu_packet , 'override')]) #new set '1u' from '1m'
header.varset['1u'].printme()
Attention! You have chosen to override set 1 Warning! You did not change ISIF in 1 set Attention! You have chosen to override set 1m Attention! You have chosen to override set 1u -- s.params['ISTART'] = 1 -- s.params['NELM'] = 50 -- s.params['EDIFF'] = 1e-05 -- s.params['NSW'] = 25 -- s.params['EDIFFG'] = -0.025 -- s.params['IBRION'] = 1 -- s.params['ISIF'] = 2 -- s.params['PREC'] = Normal -- s.params['ALGO'] = Normal -- s.params['ENCUT'] = 400 -- s.params['ENAUG'] = 700.0 -- s.params['KSPACING'] = 0.2 -- s.params['KGAMMA'] = .TRUE. -- s.params['LREAL'] = Auto -- s.params['ISMEAR'] = 0 -- s.params['SIGMA'] = 0.1 -- s.params['LPLANE'] = .TRUE. -- s.params['NPAR'] = 1 -- s.params['ICHARG'] = 1 -- s.params['LORBIT'] = 11 -- s.params['ISPIN'] = 2 -- s.params['GGA_COMPAT'] = .FALSE. -- s.params['LDAU'] = .TRUE. -- s.params['LDAUTYPE'] = 2 -- s.params['LDAUL'] = {'Cu': 2, 'Ti': 2, 'Nb': 2, 'Co': 2, 'Fe': 2, 'Ni': 2, 'Mn': 2, 'V': 2, 'Cr': 2, 'Mo': 2} -- s.params['LDAUU'] = {'Cu': 4.0, 'Ti': 0, 'Nb': 1.5, 'Co': 3.4, 'Fe': 4.0, 'Ni': 6.2, 'Mn': 3.9, 'V': 3.1, 'Cr': 3.5, 'Fe/S': 1.9, 'Mo': 3} -- s.params['LDAUJ'] = {'Cu': 0.0, 'Ti': 0.0, 'Nb': 0.0, 'Co': 0.0, 'Fe': 0.0, 'Ni': 0.0, 'Mn': 0.0, 'V': 0.0, 'Cr': 0.0, 'Fe/S': 0, 'Mo': 0} -- s.params['LDAUPRINT'] = 2 -- s.params['LASPH'] = .TRUE. -- s.params['LMAXMIX'] = 4 -- ngkpt: None -- POTDIR: {300: 'void', 200: 'octa', 0: 'n', 1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C', 7: 'N', 8: 'O', 9: 'F', 10: 'Ne', 11: 'Na', 12: 'Mg', 13: 'Al', 14: 'Si', 15: 'P', 16: 'S', 17: 'Cl', 18: 'Ar', 19: 'K', 20: 'Ca', 21: 'Sc', 22: 'Ti', 23: 'V', 24: 'Cr', 25: 'Mn', 26: 'Fe', 27: 'Co', 28: 'Ni', 29: 'Cu', 30: 'Zn', 31: 'Ga', 32: 'Ge', 33: 'As', 34: 'Se', 35: 'Br', 36: 'Kr', 37: 'Rb', 38: 'Sr', 39: 'Y', 40: 'Zr', 41: 'Nb', 42: 'Mo', 43: 'Tc', 44: 'Ru', 45: 'Rh', 46: 'Pd', 47: 'Ag', 48: 'Cd', 49: 'In', 50: 'Sn', 51: 'Sb', 52: 'Te', 53: 'I', 54: 'Xe', 55: 'Cs', 56: 'Ba', 57: 'La', 58: 'Ce', 59: 'Pr', 60: 'Nd', 61: 'Pm', 62: 'Sm', 63: 'Eu', 64: 'Gd', 65: 'Tb', 66: 'Dy', 67: 'Ho', 68: 'Er', 69: 'Tm', 70: 'Yb', 71: 'Lu', 72: 'Hf', 73: 'Ta', 74: 'W', 75: 'Re', 76: 'Os', 77: 'Ir', 78: 'Pt', 79: 'Au', 80: 'Hg', 81: 'Tl', 82: 'Pb', 83: 'Bi', 84: 'Po', 85: 'At', 86: 'Rn', 87: 'Fr', 88: 'Ra', 89: 'Ac', 90: 'Th', 91: 'Pa', 92: 'U', 93: 'Np', 94: 'Pu', 95: 'Am', 96: 'Cm', 97: 'Bk', 98: 'Cf', 99: 'Es', 100: 'Fm', 101: 'Md', 102: 'No', 103: 'Lr', 104: 'Rf', 105: 'Db', 106: 'Sg', 107: 'Bh', 108: 'Hs', 109: 'Mt', 110: 'Ds', 111: 'Rg', 112: 'Cn', 114: 'Uuq', 116: 'Uuh'}
The function creates linear interpolation of lattice deformation between two positions istart and ind
and calculates two branches.
images - number of intermediate images
istart - number of atom (counting from zero) with small polaron in its initial position
iend - number of atom (counting from zero) with small polaron in its final position
polaron_type - 'hole' or 'electron'
amp - amplitude of polaron distortion in A (displacement of ligand around the TM center), the sign is determined automatically depending on the type of the polaron
from siman import header
header.warnings = 'yY'
st = smart_structure_read('in/POSCAR_LiFePO4_1u_1_end') #read LiFePO4 structure
# here run=1 means that the calculation will be immidiately started on cluster
add('LiFePO4.PHtest', '1u', 1, run = 0, up = 'up2', input_st = st, it_folder = 'LiFePO4/PH/', calc_method = 'polaron',
params = {'polaron':{'images':7, 'istart':24, 'iend':25, 'polaron_type':'hole', 'amp':0.12}}, cluster = 'cee', show ='fo')
-- POSCAR was written to xyz/LiFePO4.PHtest/1.POSCAR -- POSCAR was written to xyz/LiFePO4.PHtest/100.POSCAR -- POSCAR was written to xyz/LiFePO4.PHtest/3.POSCAR -- POSCAR was written to xyz/LiFePO4.PHtest/4.POSCAR -- POSCAR was written to xyz/LiFePO4.PHtest/5.POSCAR -- POSCAR was written to xyz/LiFePO4.PHtest/6.POSCAR -- POSCAR was written to xyz/LiFePO4.PHtest/7.POSCAR -- POSCAR was written to xyz/LiFePO4.PHtest/8.POSCAR -- POSCAR was written to xyz/LiFePO4.PHtest/9.POSCAR -- Warning! File ./LiFePO4/PH//LiFePO4.PHtest/LiFePO4.PHtest.auto_created_for_polaron.1.geo was replaced -- POSCAR was written to LiFePO4/PH///LiFePO4.PHtest.1u/2.POSCAR -- Number of elements is even! trying to find all antiferromagnetic orderings: -- Total number of orderings is 6 -- check_kpoints(): Kpoint mesh is: [4, 6, 7] -- check_kpoints(): The actual k-spacings are [0. 0. 0.] -- POSCAR was written to LiFePO4/PH///LiFePO4.PHtest.1u/1.POSCAR {'images': 7, 'istart': 24, 'iend': 25, 'polaron_type': 'hole', 'amp': 0.12} -- Attention! ngkpt = [4, 6, 7] is adopted from struct_des which you provided for it LiFePO4.PHtest and kspacing = 0.2 Calculation db[('LiFePO4.PHtest', '1u', 1)] successfully created JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON) 197406 AMG-long lvp.our_ a.burov PD 0:00 1 (QOSMaxJobsPerUserLimit) 197455 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197456 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197457 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197458 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197459 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197460 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197461 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197462 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197463 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197464 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197465 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197466 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197467 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197468 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197469 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197470 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197425 AMG-mediu NaFe2C6N o.kovaly R 2-03:08:49 1 node-amg01 197426 AMG-mediu NaFe2C6N o.kovaly R 2-03:08:49 1 node-amg07 197433 AMG-mediu Fe2C6N6_ o.kovaly R 1-01:34:44 1 node-amg07 197454 AMG-mediu lvp.001. a.burov R 1:17 1 node-amg03 197535 AMG LTNO.2.2 a.boev R 19:37 1 node-amg04 197451 AMG-mediu lvp.001. a.burov R 5:10:56 1 node-amg01 197405 AMG-long lvp.our_ a.burov R 3-04:31:56 1 node-amg05 197404 AMG-long lvp.na.o a.burov R 3-23:48:21 1 node-amg10 197403 AMG-long lvp.na.o a.burov R 3-23:48:42 1 node-amg14 Submitted batch job 197536 JOBID PARTITION NAME USER ST TIME NODES NODELIST(REASON) 197536 AMG-mediu LiFePO4. d.akseno PD 0:00 1 (None) 197406 AMG-long lvp.our_ a.burov PD 0:00 1 (QOSMaxJobsPerUserLimit) 197455 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197456 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197457 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197458 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197459 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197460 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197461 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197462 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197463 AMG-mediu lvp.001. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197464 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197465 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197466 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197467 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197468 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197469 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197470 AMG-mediu lvp.010. a.burov PD 0:00 1 (AssocGrpCpuLimit) 197425 AMG-mediu NaFe2C6N o.kovaly R 2-03:08:49 1 node-amg01 197426 AMG-mediu NaFe2C6N o.kovaly R 2-03:08:49 1 node-amg07 197433 AMG-mediu Fe2C6N6_ o.kovaly R 1-01:34:44 1 node-amg07 197454 AMG-mediu lvp.001. a.burov R 1:17 1 node-amg03 197535 AMG LTNO.2.2 a.boev R 19:37 1 node-amg04 197451 AMG-mediu lvp.001. a.burov R 5:10:56 1 node-amg01 197405 AMG-long lvp.our_ a.burov R 3-04:31:56 1 node-amg05 197404 AMG-long lvp.na.o a.burov R 3-23:48:21 1 node-amg10 197403 AMG-long lvp.na.o a.burov R 3-23:48:42 1 node-amg14 -- To read results use res_loop('LiFePO4.PHtest', ['1u'], [1], show = 'fo' ) # , on 2023-02-08 ; possible options for show: fit, fo, fop, en, mag, magp, smag, maga, occ, occ1, mep, mepp
'LiFePO4.PHtest'
#To read results, run:
res('LiFePO4.PHtest', '1u', 1, up = 'up2', analys_type = 'polaron', readfiles = 1)
The following TM are found: [26] Znucl: 26 4.30 3.80 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [2353 3401 2902 564 683 736 212 418 166 173 139 168 176 93 117 144 140 86 59 53 56 29 67 24] -- db['LiFePO4.PHtest.1u.1'] |LiFePO4.PHtest.1u.1| -196.1801 |10.45, 6.09, 4.75|-11443,-11884,-10286 | 24, 7,189 The following TM are found: [26] Znucl: 26 3.80 4.30 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [2373 3010 2613 874 787 569 216 290 215 265 182 137 100 183 76 81 52 49 48 50 57 42 40 39 36] -- db['LiFePO4.PHtest.1u.2'] |LiFePO4.PHtest.1u.2| -196.1779 |10.45, 6.09, 4.75|-11557,-11940,-10339 | 25,14,354 The following TM are found: [26] Znucl: 26 4.30 3.80 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [25] -- db['LiFePO4.PHtest.1u.21'] |LiFePO4.PHtest.1u.21| -196.1801 |10.45, 6.09, 4.75|-11442,-11883,-10288 | 1, 2, 2 The following TM are found: [26] Znucl: 26 4.29 3.80 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [220] -- db['LiFePO4.PHtest.1u.22'] |LiFePO4.PHtest.1u.22| -196.1683 |10.45, 6.09, 4.75|-11521,-11976,-10369 | 1, 7, 7 The following TM are found: [26] Znucl: 26 4.28 3.81 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [417] -- db['LiFePO4.PHtest.1u.23'] |LiFePO4.PHtest.1u.23| -196.1350 |10.45, 6.09, 4.75|-11586,-12064,-10430 | 1, 7, 7 -- Attention!, SCF was not converged to desirable prec -0.028 > 0.01 meV The following TM are found: [26] Znucl: 26 4.25 3.86 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [508] -- db['LiFePO4.PHtest.1u.24'] |LiFePO4.PHtest.1u.24| -196.0835 |10.45, 6.09, 4.75|-11654,-12098,-10462 | 1,15, 15 -- Attention!, SCF was not converged to desirable prec 0.017 > 0.01 meV The following TM are found: [26] Znucl: 26 4.12 4.04 3.79 3.80 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [358] -- db['LiFePO4.PHtest.1u.25'] |LiFePO4.PHtest.1u.25| -196.0362 |10.45, 6.09, 4.75|-11809,-12032,-10488 | 1,31, 31 The following TM are found: [26] Znucl: 26 3.95 4.20 3.79 3.79 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [345] -- db['LiFePO4.PHtest.1u.26'] |LiFePO4.PHtest.1u.26| -196.0384 |10.45, 6.09, 4.75|-11893,-11938,-10458 | 1,34, 34 The following TM are found: [26] Znucl: 26 3.83 4.28 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [501] -- db['LiFePO4.PHtest.1u.27'] |LiFePO4.PHtest.1u.27| -196.1025 |10.45, 6.09, 4.75|-11833,-11873,-10450 | 1,37, 37 The following TM are found: [26] Znucl: 26 3.80 4.30 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [36] -- db['LiFePO4.PHtest.1u.42'] |LiFePO4.PHtest.1u.42| -196.1779 |10.45, 6.09, 4.75|-11532,-11908,-10309 | 1, 9, 9 The following TM are found: [26] Znucl: 26 3.80 4.29 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [218] -- db['LiFePO4.PHtest.1u.43'] |LiFePO4.PHtest.1u.43| -196.1649 |10.45, 6.09, 4.75|-11610,-12025,-10390 | 1, 7, 7 The following TM are found: [26] Znucl: 26 3.82 4.28 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [412] -- db['LiFePO4.PHtest.1u.44'] |LiFePO4.PHtest.1u.44| -196.1304 |10.45, 6.09, 4.75|-11631,-12091,-10457 | 1, 7, 7 -- Attention!, SCF was not converged to desirable prec -0.023 > 0.01 meV The following TM are found: [26] Znucl: 26 3.87 4.25 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [481] -- db['LiFePO4.PHtest.1u.45'] |LiFePO4.PHtest.1u.45| -196.0780 |10.45, 6.09, 4.75|-11695,-12115,-10482 | 1,15, 15 The following TM are found: [26] Znucl: 26 4.04 4.12 3.79 3.79 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [348] -- db['LiFePO4.PHtest.1u.46'] |LiFePO4.PHtest.1u.46| -196.0341 |10.45, 6.09, 4.75|-11820,-12039,-10490 | 1,21, 21 -- Attention!, SCF was not converged to desirable prec -0.06 > 0.01 meV The following TM are found: [26] Znucl: 26 4.18 3.98 3.78 3.79 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [300] -- db['LiFePO4.PHtest.1u.47'] |LiFePO4.PHtest.1u.47| -196.0308 |10.45, 6.09, 4.75|-12009,-11926,-10439 | 1,50, 50 The following TM are found: [26] Znucl: 26 4.28 3.84 3.78 3.78 -- | energy(eV)| Vector lenghts (A) | Stresses (MPa) | N MD, N SCF Max. F. tot (meV/A) = [561] -- db['LiFePO4.PHtest.1u.48'] |LiFePO4.PHtest.1u.48| -196.0890 |10.45, 6.09, 4.75|-12024,-11657,-10283 | 1,44, 44 -- Image saved to figs/polmep.LiFePO4.PHtest.1u.U4.0.pdf
(["db['LiFePO4.PHtest.1u.1'] |LiFePO4.PHtest.1u.1| -196.1801 |10.45, 6.09, 4.75|-11443,-11884,-10286 | 24, 7,189 "], [])
Image(filename=('./figs/png/polmep.LiFePO4.PHtest.1u.U4.0.png'))
write_database()
-- Opening only_calc.gdbm3 for writing End of work at 2023-02-08 12:24:06.016428 Database has been successfully updated