I tried to check the core level binding for Pt (111) 12 layers. For example, in XPS experiments, Pt 5s peak appears at 103 eV, so I expected a bit less binding energy by ELK code since considering final state effect of XPS.
However, the result in EVALCORE.OUT is quite strange. First, the core level binding energy is not 'homogeneous'. I think the core level binding energy should be similar in any layers, (even there is some surface core level shift - it causes only small difference.) however some binding energies show really huge difference compared to other binding energies of near layers. (About 3.5 Hartree difference even between neighboring layers!)
Second, the calculated binding energy is too high. As I said previously, I expected Pt 5s binding energy less than 103 eV, (in Hartree, 3.785) but the result in EVALCORE.OUT shows more than 6 Hartree.
I tried many other options, for example, reduce nempty, remove several 'auto~' option, change xctype, reduce rgkmax, remove lorbcnd and remove nxoapwlo, but no one gives quite satisfactory result. In every case, the binding energy by ELK code is too high. Somtimes, I could get homogeneous binding energies but still the binding energy is too high.
How should I modify my input to get more reasonable result? If having idea, please reply here for better calculation...
I attached my elk.in and EVALCORE.OUT on the attachments.
I am unable to reproduce your results with your elk.in. Perhaps something is not right with your compilation/running script.
With your elk.in I get the following EVALCORE. The position of the 5s state is 3.36Ha. This is ~0.3Ha less than experiemntal value. I think the rest is due to GW corrections (please see: Physical review letters 122 (21), 217202 (2019)).
Best
Sangeeta
EVALCORE:
Species : 1 (Pt), atom : 1
n = 1, l = 0, k = 1 : -2877.728632
n = 2, l = 0, k = 1 : -504.8655061
n = 2, l = 1, k = 1 : -483.7962786
n = 2, l = 1, k = 2 : -420.2451304
n = 3, l = 0, k = 1 : -118.3127908
n = 3, l = 1, k = 1 : -108.8722472
n = 3, l = 1, k = 2 : -94.90141532
n = 3, l = 2, k = 2 : -79.21599334
n = 3, l = 2, k = 3 : -76.20515153
n = 4, l = 0, k = 1 : -25.14228571
n = 4, l = 1, k = 1 : -21.13941191
n = 4, l = 1, k = 2 : -17.81303175
n = 4, l = 2, k = 2 : -11.26582878
n = 4, l = 2, k = 3 : -10.64725002
n = 5, l = 0, k = 1 : -3.368051171
Species : 1 (Pt), atom : 2
n = 1, l = 0, k = 1 : -2877.743313
n = 2, l = 0, k = 1 : -504.8807104
n = 2, l = 1, k = 1 : -483.8113876
n = 2, l = 1, k = 2 : -420.2603020
n = 3, l = 0, k = 1 : -118.3282912
n = 3, l = 1, k = 1 : -108.8877253
n = 3, l = 1, k = 2 : -94.91691768
n = 3, l = 2, k = 2 : -79.23147793
n = 3, l = 2, k = 3 : -76.22064453
n = 4, l = 0, k = 1 : -25.15796124
n = 4, l = 1, k = 1 : -21.15508911
n = 4, l = 1, k = 2 : -17.82873573
n = 4, l = 2, k = 2 : -11.28155776
n = 4, l = 2, k = 3 : -10.66299146
n = 5, l = 0, k = 1 : -3.384854966
Species : 1 (Pt), atom : 3
n = 1, l = 0, k = 1 : -2877.745564
n = 2, l = 0, k = 1 : -504.8830853
n = 2, l = 1, k = 1 : -483.8137501
n = 2, l = 1, k = 2 : -420.2626744
n = 3, l = 0, k = 1 : -118.3306447
n = 3, l = 1, k = 1 : -108.8900792
n = 3, l = 1, k = 2 : -94.91926990
n = 3, l = 2, k = 2 : -79.23384212
n = 3, l = 2, k = 3 : -76.22300759
n = 4, l = 0, k = 1 : -25.16028984
n = 4, l = 1, k = 1 : -21.15741798
n = 4, l = 1, k = 2 : -17.83106310
n = 4, l = 2, k = 2 : -11.28388822
n = 4, l = 2, k = 3 : -10.66532166
n = 5, l = 0, k = 1 : -3.387113490
Species : 1 (Pt), atom : 4
n = 1, l = 0, k = 1 : -2877.744671
n = 2, l = 0, k = 1 : -504.8821737
n = 2, l = 1, k = 1 : -483.8128395
n = 2, l = 1, k = 2 : -420.2617628
n = 3, l = 0, k = 1 : -118.3297479
n = 3, l = 1, k = 1 : -108.8891816
n = 3, l = 1, k = 2 : -94.91837353
n = 3, l = 2, k = 2 : -79.23294178
n = 3, l = 2, k = 3 : -76.22210782
n = 4, l = 0, k = 1 : -25.15940204
n = 4, l = 1, k = 1 : -21.15653003
n = 4, l = 1, k = 2 : -17.83017544
n = 4, l = 2, k = 2 : -11.28300000
n = 4, l = 2, k = 3 : -10.66443355
n = 5, l = 0, k = 1 : -3.386272704
Species : 1 (Pt), atom : 5
n = 1, l = 0, k = 1 : -2877.744568
n = 2, l = 0, k = 1 : -504.8820685
n = 2, l = 1, k = 1 : -483.8127347
n = 2, l = 1, k = 2 : -420.2616578
n = 3, l = 0, k = 1 : -118.3296419
n = 3, l = 1, k = 1 : -108.8890758
n = 3, l = 1, k = 2 : -94.91826755
n = 3, l = 2, k = 2 : -79.23283585
n = 3, l = 2, k = 3 : -76.22200186
n = 4, l = 0, k = 1 : -25.15929405
n = 4, l = 1, k = 1 : -21.15642200
n = 4, l = 1, k = 2 : -17.83006702
n = 4, l = 2, k = 2 : -11.28289140
n = 4, l = 2, k = 3 : -10.66432481
n = 5, l = 0, k = 1 : -3.386159018
Species : 1 (Pt), atom : 6
n = 1, l = 0, k = 1 : -2877.744568
n = 2, l = 0, k = 1 : -504.8820700
n = 2, l = 1, k = 1 : -483.8127361
n = 2, l = 1, k = 2 : -420.2616593
n = 3, l = 0, k = 1 : -118.3296429
n = 3, l = 1, k = 1 : -108.8890768
n = 3, l = 1, k = 2 : -94.91826856
n = 3, l = 2, k = 2 : -79.23283701
n = 3, l = 2, k = 3 : -76.22200300
n = 4, l = 0, k = 1 : -25.15929480
n = 4, l = 1, k = 1 : -21.15642275
n = 4, l = 1, k = 2 : -17.83006773
n = 4, l = 2, k = 2 : -11.28289211
n = 4, l = 2, k = 3 : -10.66432551
n = 5, l = 0, k = 1 : -3.386156753
Species : 1 (Pt), atom : 7
n = 1, l = 0, k = 1 : -2877.744568
n = 2, l = 0, k = 1 : -504.8820700
n = 2, l = 1, k = 1 : -483.8127361
n = 2, l = 1, k = 2 : -420.2616593
n = 3, l = 0, k = 1 : -118.3296429
n = 3, l = 1, k = 1 : -108.8890768
n = 3, l = 1, k = 2 : -94.91826856
n = 3, l = 2, k = 2 : -79.23283701
n = 3, l = 2, k = 3 : -76.22200300
n = 4, l = 0, k = 1 : -25.15929480
n = 4, l = 1, k = 1 : -21.15642275
n = 4, l = 1, k = 2 : -17.83006773
n = 4, l = 2, k = 2 : -11.28289211
n = 4, l = 2, k = 3 : -10.66432551
n = 5, l = 0, k = 1 : -3.386156753
Species : 1 (Pt), atom : 8
n = 1, l = 0, k = 1 : -2877.744568
n = 2, l = 0, k = 1 : -504.8820685
n = 2, l = 1, k = 1 : -483.8127347
n = 2, l = 1, k = 2 : -420.2616578
n = 3, l = 0, k = 1 : -118.3296419
n = 3, l = 1, k = 1 : -108.8890758
n = 3, l = 1, k = 2 : -94.91826755
n = 3, l = 2, k = 2 : -79.23283585
n = 3, l = 2, k = 3 : -76.22200186
n = 4, l = 0, k = 1 : -25.15929405
n = 4, l = 1, k = 1 : -21.15642200
n = 4, l = 1, k = 2 : -17.83006702
n = 4, l = 2, k = 2 : -11.28289140
n = 4, l = 2, k = 3 : -10.66432481
n = 5, l = 0, k = 1 : -3.386159018
Species : 1 (Pt), atom : 9
n = 1, l = 0, k = 1 : -2877.744671
n = 2, l = 0, k = 1 : -504.8821737
n = 2, l = 1, k = 1 : -483.8128395
n = 2, l = 1, k = 2 : -420.2617628
n = 3, l = 0, k = 1 : -118.3297479
n = 3, l = 1, k = 1 : -108.8891816
n = 3, l = 1, k = 2 : -94.91837353
n = 3, l = 2, k = 2 : -79.23294178
n = 3, l = 2, k = 3 : -76.22210782
n = 4, l = 0, k = 1 : -25.15940204
n = 4, l = 1, k = 1 : -21.15653003
n = 4, l = 1, k = 2 : -17.83017544
n = 4, l = 2, k = 2 : -11.28300000
n = 4, l = 2, k = 3 : -10.66443355
n = 5, l = 0, k = 1 : -3.386272704
Species : 1 (Pt), atom : 10
n = 1, l = 0, k = 1 : -2877.745564
n = 2, l = 0, k = 1 : -504.8830853
n = 2, l = 1, k = 1 : -483.8137501
n = 2, l = 1, k = 2 : -420.2626744
n = 3, l = 0, k = 1 : -118.3306447
n = 3, l = 1, k = 1 : -108.8900792
n = 3, l = 1, k = 2 : -94.91926990
n = 3, l = 2, k = 2 : -79.23384212
n = 3, l = 2, k = 3 : -76.22300759
n = 4, l = 0, k = 1 : -25.16028984
n = 4, l = 1, k = 1 : -21.15741798
n = 4, l = 1, k = 2 : -17.83106310
n = 4, l = 2, k = 2 : -11.28388822
n = 4, l = 2, k = 3 : -10.66532166
n = 5, l = 0, k = 1 : -3.387113490
Species : 1 (Pt), atom : 11
n = 1, l = 0, k = 1 : -2877.743313
n = 2, l = 0, k = 1 : -504.8807104
n = 2, l = 1, k = 1 : -483.8113876
n = 2, l = 1, k = 2 : -420.2603020
n = 3, l = 0, k = 1 : -118.3282912
n = 3, l = 1, k = 1 : -108.8877253
n = 3, l = 1, k = 2 : -94.91691768
n = 3, l = 2, k = 2 : -79.23147793
n = 3, l = 2, k = 3 : -76.22064453
n = 4, l = 0, k = 1 : -25.15796124
n = 4, l = 1, k = 1 : -21.15508911
n = 4, l = 1, k = 2 : -17.82873573
n = 4, l = 2, k = 2 : -11.28155776
n = 4, l = 2, k = 3 : -10.66299146
n = 5, l = 0, k = 1 : -3.384854966
Species : 1 (Pt), atom : 12
n = 1, l = 0, k = 1 : -2877.728632
n = 2, l = 0, k = 1 : -504.8655061
n = 2, l = 1, k = 1 : -483.7962786
n = 2, l = 1, k = 2 : -420.2451304
n = 3, l = 0, k = 1 : -118.3127908
n = 3, l = 1, k = 1 : -108.8722472
n = 3, l = 1, k = 2 : -94.90141532
n = 3, l = 2, k = 2 : -79.21599334
n = 3, l = 2, k = 3 : -76.20515153
n = 4, l = 0, k = 1 : -25.14228571
n = 4, l = 1, k = 1 : -21.13941191
n = 4, l = 1, k = 2 : -17.81303175
n = 4, l = 2, k = 2 : -11.26582878
n = 4, l = 2, k = 3 : -10.64725002
n = 5, l = 0, k = 1 : -3.368051171
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Thank you so much, Dr. Sangeeta Sharma. Could you notice me the version of ELK code you used? I used 5.2.14. I will try to change the version of ELK, and if that doesn't make any change. I will check other options. Thanks again.
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Dear Users,
I tried to check the core level binding for Pt (111) 12 layers. For example, in XPS experiments, Pt 5s peak appears at 103 eV, so I expected a bit less binding energy by ELK code since considering final state effect of XPS.
However, the result in EVALCORE.OUT is quite strange. First, the core level binding energy is not 'homogeneous'. I think the core level binding energy should be similar in any layers, (even there is some surface core level shift - it causes only small difference.) however some binding energies show really huge difference compared to other binding energies of near layers. (About 3.5 Hartree difference even between neighboring layers!)
Second, the calculated binding energy is too high. As I said previously, I expected Pt 5s binding energy less than 103 eV, (in Hartree, 3.785) but the result in EVALCORE.OUT shows more than 6 Hartree.
I tried many other options, for example, reduce nempty, remove several 'auto~' option, change xctype, reduce rgkmax, remove lorbcnd and remove nxoapwlo, but no one gives quite satisfactory result. In every case, the binding energy by ELK code is too high. Somtimes, I could get homogeneous binding energies but still the binding energy is too high.
How should I modify my input to get more reasonable result? If having idea, please reply here for better calculation...
I attached my elk.in and EVALCORE.OUT on the attachments.
Thank you.
Minsik Seo
Here's my EVALCORE.OUT
Dear Minsik,
I am unable to reproduce your results with your elk.in. Perhaps something is not right with your compilation/running script.
With your elk.in I get the following EVALCORE. The position of the 5s state is 3.36Ha. This is ~0.3Ha less than experiemntal value. I think the rest is due to GW corrections (please see: Physical review letters 122 (21), 217202 (2019)).
Best
Sangeeta
EVALCORE:
Species : 1 (Pt), atom : 1
n = 1, l = 0, k = 1 : -2877.728632
n = 2, l = 0, k = 1 : -504.8655061
n = 2, l = 1, k = 1 : -483.7962786
n = 2, l = 1, k = 2 : -420.2451304
n = 3, l = 0, k = 1 : -118.3127908
n = 3, l = 1, k = 1 : -108.8722472
n = 3, l = 1, k = 2 : -94.90141532
n = 3, l = 2, k = 2 : -79.21599334
n = 3, l = 2, k = 3 : -76.20515153
n = 4, l = 0, k = 1 : -25.14228571
n = 4, l = 1, k = 1 : -21.13941191
n = 4, l = 1, k = 2 : -17.81303175
n = 4, l = 2, k = 2 : -11.26582878
n = 4, l = 2, k = 3 : -10.64725002
n = 5, l = 0, k = 1 : -3.368051171
Species : 1 (Pt), atom : 2
n = 1, l = 0, k = 1 : -2877.743313
n = 2, l = 0, k = 1 : -504.8807104
n = 2, l = 1, k = 1 : -483.8113876
n = 2, l = 1, k = 2 : -420.2603020
n = 3, l = 0, k = 1 : -118.3282912
n = 3, l = 1, k = 1 : -108.8877253
n = 3, l = 1, k = 2 : -94.91691768
n = 3, l = 2, k = 2 : -79.23147793
n = 3, l = 2, k = 3 : -76.22064453
n = 4, l = 0, k = 1 : -25.15796124
n = 4, l = 1, k = 1 : -21.15508911
n = 4, l = 1, k = 2 : -17.82873573
n = 4, l = 2, k = 2 : -11.28155776
n = 4, l = 2, k = 3 : -10.66299146
n = 5, l = 0, k = 1 : -3.384854966
Species : 1 (Pt), atom : 3
n = 1, l = 0, k = 1 : -2877.745564
n = 2, l = 0, k = 1 : -504.8830853
n = 2, l = 1, k = 1 : -483.8137501
n = 2, l = 1, k = 2 : -420.2626744
n = 3, l = 0, k = 1 : -118.3306447
n = 3, l = 1, k = 1 : -108.8900792
n = 3, l = 1, k = 2 : -94.91926990
n = 3, l = 2, k = 2 : -79.23384212
n = 3, l = 2, k = 3 : -76.22300759
n = 4, l = 0, k = 1 : -25.16028984
n = 4, l = 1, k = 1 : -21.15741798
n = 4, l = 1, k = 2 : -17.83106310
n = 4, l = 2, k = 2 : -11.28388822
n = 4, l = 2, k = 3 : -10.66532166
n = 5, l = 0, k = 1 : -3.387113490
Species : 1 (Pt), atom : 4
n = 1, l = 0, k = 1 : -2877.744671
n = 2, l = 0, k = 1 : -504.8821737
n = 2, l = 1, k = 1 : -483.8128395
n = 2, l = 1, k = 2 : -420.2617628
n = 3, l = 0, k = 1 : -118.3297479
n = 3, l = 1, k = 1 : -108.8891816
n = 3, l = 1, k = 2 : -94.91837353
n = 3, l = 2, k = 2 : -79.23294178
n = 3, l = 2, k = 3 : -76.22210782
n = 4, l = 0, k = 1 : -25.15940204
n = 4, l = 1, k = 1 : -21.15653003
n = 4, l = 1, k = 2 : -17.83017544
n = 4, l = 2, k = 2 : -11.28300000
n = 4, l = 2, k = 3 : -10.66443355
n = 5, l = 0, k = 1 : -3.386272704
Species : 1 (Pt), atom : 5
n = 1, l = 0, k = 1 : -2877.744568
n = 2, l = 0, k = 1 : -504.8820685
n = 2, l = 1, k = 1 : -483.8127347
n = 2, l = 1, k = 2 : -420.2616578
n = 3, l = 0, k = 1 : -118.3296419
n = 3, l = 1, k = 1 : -108.8890758
n = 3, l = 1, k = 2 : -94.91826755
n = 3, l = 2, k = 2 : -79.23283585
n = 3, l = 2, k = 3 : -76.22200186
n = 4, l = 0, k = 1 : -25.15929405
n = 4, l = 1, k = 1 : -21.15642200
n = 4, l = 1, k = 2 : -17.83006702
n = 4, l = 2, k = 2 : -11.28289140
n = 4, l = 2, k = 3 : -10.66432481
n = 5, l = 0, k = 1 : -3.386159018
Species : 1 (Pt), atom : 6
n = 1, l = 0, k = 1 : -2877.744568
n = 2, l = 0, k = 1 : -504.8820700
n = 2, l = 1, k = 1 : -483.8127361
n = 2, l = 1, k = 2 : -420.2616593
n = 3, l = 0, k = 1 : -118.3296429
n = 3, l = 1, k = 1 : -108.8890768
n = 3, l = 1, k = 2 : -94.91826856
n = 3, l = 2, k = 2 : -79.23283701
n = 3, l = 2, k = 3 : -76.22200300
n = 4, l = 0, k = 1 : -25.15929480
n = 4, l = 1, k = 1 : -21.15642275
n = 4, l = 1, k = 2 : -17.83006773
n = 4, l = 2, k = 2 : -11.28289211
n = 4, l = 2, k = 3 : -10.66432551
n = 5, l = 0, k = 1 : -3.386156753
Species : 1 (Pt), atom : 7
n = 1, l = 0, k = 1 : -2877.744568
n = 2, l = 0, k = 1 : -504.8820700
n = 2, l = 1, k = 1 : -483.8127361
n = 2, l = 1, k = 2 : -420.2616593
n = 3, l = 0, k = 1 : -118.3296429
n = 3, l = 1, k = 1 : -108.8890768
n = 3, l = 1, k = 2 : -94.91826856
n = 3, l = 2, k = 2 : -79.23283701
n = 3, l = 2, k = 3 : -76.22200300
n = 4, l = 0, k = 1 : -25.15929480
n = 4, l = 1, k = 1 : -21.15642275
n = 4, l = 1, k = 2 : -17.83006773
n = 4, l = 2, k = 2 : -11.28289211
n = 4, l = 2, k = 3 : -10.66432551
n = 5, l = 0, k = 1 : -3.386156753
Species : 1 (Pt), atom : 8
n = 1, l = 0, k = 1 : -2877.744568
n = 2, l = 0, k = 1 : -504.8820685
n = 2, l = 1, k = 1 : -483.8127347
n = 2, l = 1, k = 2 : -420.2616578
n = 3, l = 0, k = 1 : -118.3296419
n = 3, l = 1, k = 1 : -108.8890758
n = 3, l = 1, k = 2 : -94.91826755
n = 3, l = 2, k = 2 : -79.23283585
n = 3, l = 2, k = 3 : -76.22200186
n = 4, l = 0, k = 1 : -25.15929405
n = 4, l = 1, k = 1 : -21.15642200
n = 4, l = 1, k = 2 : -17.83006702
n = 4, l = 2, k = 2 : -11.28289140
n = 4, l = 2, k = 3 : -10.66432481
n = 5, l = 0, k = 1 : -3.386159018
Species : 1 (Pt), atom : 9
n = 1, l = 0, k = 1 : -2877.744671
n = 2, l = 0, k = 1 : -504.8821737
n = 2, l = 1, k = 1 : -483.8128395
n = 2, l = 1, k = 2 : -420.2617628
n = 3, l = 0, k = 1 : -118.3297479
n = 3, l = 1, k = 1 : -108.8891816
n = 3, l = 1, k = 2 : -94.91837353
n = 3, l = 2, k = 2 : -79.23294178
n = 3, l = 2, k = 3 : -76.22210782
n = 4, l = 0, k = 1 : -25.15940204
n = 4, l = 1, k = 1 : -21.15653003
n = 4, l = 1, k = 2 : -17.83017544
n = 4, l = 2, k = 2 : -11.28300000
n = 4, l = 2, k = 3 : -10.66443355
n = 5, l = 0, k = 1 : -3.386272704
Species : 1 (Pt), atom : 10
n = 1, l = 0, k = 1 : -2877.745564
n = 2, l = 0, k = 1 : -504.8830853
n = 2, l = 1, k = 1 : -483.8137501
n = 2, l = 1, k = 2 : -420.2626744
n = 3, l = 0, k = 1 : -118.3306447
n = 3, l = 1, k = 1 : -108.8900792
n = 3, l = 1, k = 2 : -94.91926990
n = 3, l = 2, k = 2 : -79.23384212
n = 3, l = 2, k = 3 : -76.22300759
n = 4, l = 0, k = 1 : -25.16028984
n = 4, l = 1, k = 1 : -21.15741798
n = 4, l = 1, k = 2 : -17.83106310
n = 4, l = 2, k = 2 : -11.28388822
n = 4, l = 2, k = 3 : -10.66532166
n = 5, l = 0, k = 1 : -3.387113490
Species : 1 (Pt), atom : 11
n = 1, l = 0, k = 1 : -2877.743313
n = 2, l = 0, k = 1 : -504.8807104
n = 2, l = 1, k = 1 : -483.8113876
n = 2, l = 1, k = 2 : -420.2603020
n = 3, l = 0, k = 1 : -118.3282912
n = 3, l = 1, k = 1 : -108.8877253
n = 3, l = 1, k = 2 : -94.91691768
n = 3, l = 2, k = 2 : -79.23147793
n = 3, l = 2, k = 3 : -76.22064453
n = 4, l = 0, k = 1 : -25.15796124
n = 4, l = 1, k = 1 : -21.15508911
n = 4, l = 1, k = 2 : -17.82873573
n = 4, l = 2, k = 2 : -11.28155776
n = 4, l = 2, k = 3 : -10.66299146
n = 5, l = 0, k = 1 : -3.384854966
Species : 1 (Pt), atom : 12
n = 1, l = 0, k = 1 : -2877.728632
n = 2, l = 0, k = 1 : -504.8655061
n = 2, l = 1, k = 1 : -483.7962786
n = 2, l = 1, k = 2 : -420.2451304
n = 3, l = 0, k = 1 : -118.3127908
n = 3, l = 1, k = 1 : -108.8722472
n = 3, l = 1, k = 2 : -94.90141532
n = 3, l = 2, k = 2 : -79.21599334
n = 3, l = 2, k = 3 : -76.20515153
n = 4, l = 0, k = 1 : -25.14228571
n = 4, l = 1, k = 1 : -21.13941191
n = 4, l = 1, k = 2 : -17.81303175
n = 4, l = 2, k = 2 : -11.26582878
n = 4, l = 2, k = 3 : -10.64725002
n = 5, l = 0, k = 1 : -3.368051171
Thank you so much, Dr. Sangeeta Sharma. Could you notice me the version of ELK code you used? I used 5.2.14. I will try to change the version of ELK, and if that doesn't make any change. I will check other options. Thanks again.
Elk version: 6.2.08