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Hi All, </div>
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I am trying to calculate adsoprtion energy of OH over Cu(111) using GC-SCF method as per the link:-
<span style="color: rgb(26, 115, 232);"><a style="color: rgb(26, 115, 232);" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://gitlab.com/QEF/qe/-/blob/master/PW/examples/ESM_example/run_example_GCSCF&source=gmail&ust=1759597437922000&usg=AOvVaw0BTtXwgFACox3D5dQtExiW" rel="nofollow" class="OWAAutoLink" id="OWA699c1c58-036c-c558-3fe0-42f0afe2f63c" target="_blank" href="https://gitlab.com/QEF/qe/-/blob/master/PW/examples/ESM_example/run_example_GCSCF">https://gitlab.com/QEF/qe/-/blob/master/PW/examples/ESM_example/run_example_GCSCF</a></span></div>
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As I am a beginner to GC-SCF DFT using Quantum Espresso, kindly help me in knowing the procedure of calculating the adsorption energy., what is formula used to calculate it.</div>
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<br>
</div>
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Below attached my input file : </div>
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&CONTROL<br>
calculation='scf'<br>
title='Optimization of bulk of Cu(4x4)'<br>
restart_mode='from_scratch',<br>
prefix='gc_dft_cu_111_scf'<br>
etot_conv_thr=1.0D-06<br>
forc_conv_thr=1.0D-03<br>
nstep=1000<br>
pseudo_dir = '/home/saroj3/scratch/cu_111_acet',<br>
outdir = '/home/saroj3/scratch/cu_111_acet/gc_dft_oh_cu_111/gc_dft_cu_111_scf',<br>
tprnfor = .true.,<br>
<br>
/<br>
<br>
&SYSTEM<br>
ibrav=14<br>
celldm(1)=19.4774<br>
celldm(2)=1<br>
celldm(3)=2.75696<br>
celldm(4)=0<br>
celldm(5)=0<br>
celldm(6)=0.5<br>
nat=64,<br>
ntyp=1,<br>
nspin=2,<br>
vdw_corr='DFT-D',<br>
starting_magnetization(1)=0.5,<br>
ecutwfc=50,<br>
ecutrho=500,<br>
occupations='smearing',<br>
smearing='mp',<br>
degauss=0.02<br>
nosym=.TRUE.,<br>
lda_plus_u=.false.,<br>
assume_isolated='esm', esm_bc='bc2'<br>
lgcscf = .TRUE.<br>
gcscf_mu = -4.4<br>
gcscf_conv_thr = 1.d-2<br>
<br>
/<br>
&ELECTRONS<br>
<br>
diagonalization='david'<br>
conv_thr=1.0d-6<br>
mixing_mode='local-TF'<br>
mixing_beta=0.7<br>
electron_maxstep=1000,<br>
<br>
/<br>
&IONS<br>
<br>
ion_dynamics='bfgs'<br>
<br>
/<br>
ATOMIC_SPECIES<br>
Cu 63.546 Cu.pbe-dn-kjpaw_psl.0.2.UPF<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
Cu 0.0000000000 0.0000000000 2.1039000000 0 0 0<br>
Cu 2.5767800000 0.0000000000 2.1039000000 0 0 0<br>
Cu 5.1535500000 0.0000000000 2.1039000000 0 0 0<br>
Cu 7.7303300000 0.0000000000 2.1039000000 0 0 0<br>
Cu 1.2883900000 2.2315500000 2.1039000000 0 0 0<br>
Cu 3.8651700000 2.2315500000 2.1039000000 0 0 0<br>
Cu 6.4419500000 2.2315500000 2.1039000000 0 0 0<br>
Cu 9.0187200000 2.2315500000 2.1039000000 0 0 0<br>
Cu 2.5767800000 4.4631100000 2.1039000000 0 0 0<br>
Cu 5.1535600000 4.4631100000 2.1039000000 0 0 0<br>
Cu 7.7303400000 4.4631100000 2.1039000000 0 0 0<br>
Cu 10.3071100000 4.4631100000 2.1039000000 0 0 0<br>
Cu 3.8651700000 6.6946600000 2.1039000000 0 0 0<br>
Cu 6.4419500000 6.6946600000 2.1039000000 0 0 0<br>
Cu 9.0187200000 6.6946600000 2.1039000000 0 0 0<br>
Cu 11.5955000000 6.6946600000 2.1039000000 0 0 0<br>
Cu 1.2883400000 0.7438200000 4.2078000000 0 0 0<br>
Cu 3.8651200000 0.7438200000 4.2078000000 0 0 0<br>
Cu 6.4418900000 0.7438200000 4.2078000000 0 0 0<br>
Cu 9.0186700000 0.7438200000 4.2078000000 0 0 0<br>
Cu 2.5767300000 2.9753800000 4.2078000000 0 0 0<br>
Cu 5.1535100000 2.9753800000 4.2078000000 0 0 0<br>
Cu 7.7302800000 2.9753800000 4.2078000000 0 0 0<br>
Cu 10.3070600000 2.9753800000 4.2078000000 0 0 0<br>
Cu 3.8651200000 5.2069300000 4.2078000000 0 0 0<br>
Cu 6.4419000000 5.2069300000 4.2078000000 0 0 0<br>
Cu 9.0186700000 5.2069300000 4.2078000000 0 0 0<br>
Cu 11.5954500000 5.2069300000 4.2078000000 0 0 0<br>
Cu 5.1535100000 7.4384900000 4.2078000000 0 0 0<br>
Cu 7.7302900000 7.4384900000 4.2078000000 0 0 0<br>
Cu 10.3070600000 7.4384900000 4.2078000000 0 0 0<br>
Cu 12.8838400000 7.4384900000 4.2078000000 0 0 0<br>
Cu 10.3054809557 1.4884138076 6.2366103369<br>
Cu 2.5754608211 1.4888633271 6.2366647976<br>
Cu 5.1523330640 1.4888548480 6.2365555119<br>
Cu 7.7289978720 1.4883941504 6.2366230851<br>
Cu 11.5941907913 3.7202323416 6.2362172708<br>
Cu 3.8639148278 3.7204193199 6.2368356979<br>
Cu 6.4402638906 3.7198969875 6.2363993776<br>
Cu 9.0170880805 3.7213000663 6.2366440344<br>
Cu 12.8827843912 5.9517581935 6.2362016854<br>
Cu 5.1516881418 5.9515206673 6.2364437378<br>
Cu 7.7292790683 5.9518983520 6.2360975291<br>
Cu 10.3053763756 5.9520624367 6.2370569907<br>
Cu 14.1709160346 8.1830767046 6.2364933512<br>
Cu 6.4412579689 8.1827129098 6.2364756331<br>
Cu 9.0173595498 8.1828108455 6.2361940415<br>
Cu 11.5930669210 8.1827530538 6.2368039560<br>
Cu 10.3052332856 0.0012485255 8.2885146185<br>
Cu 2.5749867059 0.0013809359 8.2879532443<br>
Cu 5.1513109127 0.0013437366 8.2878944074<br>
Cu 7.7277679778 0.0013458659 8.2885540421<br>
Cu 11.5933252102 2.2327754985 8.2888289720<br>
Cu 3.8632113504 2.2327620564 8.2881936345<br>
Cu 6.4398492158 2.2328001619 8.2889274190<br>
Cu 9.0162878727 2.2332534469 8.2884698603<br>
Cu 12.8814921082 4.4649105840 8.2883393039<br>
Cu 5.1516088814 4.4646635549 8.2885195826<br>
Cu 7.7278892087 4.4646743673 8.2876200818<br>
Cu 10.3051308532 4.4648191406 8.2875640879<br>
Cu 14.1702399736 6.6958976303 8.2887636689<br>
Cu 6.4399789215 6.6957019165 8.2878080215<br>
Cu 9.0159991774 6.6966752539 8.2883993164<br>
Cu 11.5933091198 6.6957798706 8.2876979446<br>
<br>
K_POINTS (AUTOMATIC)<br>
3 3 1 0 0 0 </div>
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<br>
</div>
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Output file : </div>
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<br>
the Fermi energy is -4.4391 ev<br>
<br>
! total energy = -13638.31732234 Ry<br>
total all-electron energy = -211838.622488 Ry<br>
estimated scf accuracy < 0.00000073 Ry<br>
<br>
! total charge of GC-SCF = -0.05882073 e<br>
smearing contrib. (-TS) = 0.00372527 Ry<br>
internal energy E=F+TS = -13638.32104760 Ry<br>
<br>
The total energy is F=E-TS. E is the sum of the following terms:<br>
one-electron contribution = -346263.68516746 Ry<br>
hartree contribution = 172813.58540239 Ry<br>
xc contribution = -2353.75959543 Ry<br>
ewald contribution = 167474.63352712 Ry<br>
Dispersion Correction = -1.37689157 Ry<br>
one-center paw contrib. = -5307.73751786 Ry<br>
pot.stat. contrib. (-muN) = 0.01919520 Ry<br>
<br>
total magnetization = -0.00 Bohr mag/cell<br>
absolute magnetization = 0.00 Bohr mag/cell<br>
<br>
convergence has been achieved in 22 iterations<br>
<br>
negative rho (up, down): 7.518E-03 7.517E-03<br>
<br>
Forces acting on atoms (cartesian axes, Ry/au):<br>
<br>
atom 1 type 1 force = 0.00014342 -0.00009992 0.00840612<br>
atom 2 type 1 force = -0.00014372 -0.00015093 0.00842556<br>
atom 3 type 1 force = -0.00015506 0.00000209 0.00828089<br>
atom 4 type 1 force = 0.00000675 0.00003835 0.00832202<br>
atom 5 type 1 force = -0.00010847 -0.00005012 0.00850644<br>
atom 6 type 1 force = -0.00002170 -0.00003893 0.00839349<br>
atom 7 type 1 force = -0.00004116 0.00017441 0.00832134<br>
atom 8 type 1 force = 0.00001303 0.00015433 0.00840733<br>
atom 9 type 1 force = -0.00009631 0.00004252 0.00843721<br>
atom 10 type 1 force = 0.00023201 0.00020694 0.00841253<br>
atom 11 type 1 force = -0.00012013 0.00021758 0.00842564<br>
atom 12 type 1 force = -0.00017361 0.00006927 0.00837141<br>
atom 13 type 1 force = 0.00026535 0.00001130 0.00839467<br>
atom 14 type 1 force = 0.00001337 -0.00006545 0.00842554<br>
atom 15 type 1 force = -0.00025396 -0.00006849 0.00837088<br>
atom 16 type 1 force = -0.00017878 -0.00005618 0.00834987<br>
atom 17 type 1 force = -0.00008101 -0.00000647 -0.00861555<br>
atom 18 type 1 force = -0.00028878 0.00005644 -0.00880369<br>
atom 19 type 1 force = 0.00000992 0.00015753 -0.00878367<br>
atom 20 type 1 force = 0.00014552 0.00007517 -0.00866451<br>
atom 21 type 1 force = -0.00018647 0.00001231 -0.00860024<br>
atom 22 type 1 force = 0.00002230 0.00028309 -0.00869603<br>
atom 23 type 1 force = -0.00002371 0.00033602 -0.00854939<br>
atom 24 type 1 force = -0.00005049 0.00010314 -0.00860427<br>
atom 25 type 1 force = 0.00019185 0.00008622 -0.00869784<br>
atom 26 type 1 force = 0.00005294 0.00024658 -0.00854455<br>
atom 27 type 1 force = -0.00027288 0.00004437 -0.00864677<br>
atom 28 type 1 force = -0.00019597 -0.00007584 -0.00866439<br>
atom 29 type 1 force = 0.00024582 -0.00013414 -0.00869185<br>
atom 30 type 1 force = -0.00033763 -0.00025512 -0.00879414<br>
atom 31 type 1 force = -0.00022003 -0.00020459 -0.00893200<br>
atom 32 type 1 force = 0.00006479 -0.00008271 -0.00870877<br>
atom 33 type 1 force = 0.00017815 0.00011955 0.00024281<br>
atom 34 type 1 force = -0.00027764 -0.00002804 0.00016984<br>
atom 35 type 1 force = -0.00005800 0.00015870 0.00016924<br>
atom 36 type 1 force = 0.00024578 0.00029579 0.00020272<br>
atom 37 type 1 force = -0.00010406 -0.00020047 0.00019297<br>
atom 38 type 1 force = 0.00002600 0.00000651 0.00008586<br>
atom 39 type 1 force = 0.00029334 0.00046431 0.00013556<br>
atom 40 type 1 force = -0.00007213 -0.00015705 0.00011242<br>
atom 41 type 1 force = 0.00009226 -0.00012464 0.00021559<br>
atom 42 type 1 force = 0.00054325 -0.00000444 0.00012530<br>
atom 43 type 1 force = -0.00036066 -0.00024217 0.00019041<br>
atom 44 type 1 force = -0.00017235 -0.00040780 -0.00011283<br>
atom 45 type 1 force = 0.00029378 -0.00008761 0.00030599<br>
atom 46 type 1 force = -0.00011994 -0.00009477 0.00004061<br>
atom 47 type 1 force = -0.00041570 -0.00007685 0.00019748<br>
atom 48 type 1 force = 0.00038071 0.00002762 0.00004643<br>
atom 49 type 1 force = 0.00007691 -0.00003041 -0.00129787<br>
atom 50 type 1 force = -0.00016124 -0.00001591 -0.00119907<br>
atom 51 type 1 force = -0.00004253 -0.00001063 -0.00100993<br>
atom 52 type 1 force = 0.00035061 -0.00003792 -0.00117775<br>
atom 53 type 1 force = -0.00000356 -0.00004094 -0.00147452<br>
atom 54 type 1 force = -0.00011019 0.00004064 -0.00116365<br>
atom 55 type 1 force = 0.00017040 0.00015990 -0.00132902<br>
atom 56 type 1 force = 0.00021823 0.00000292 -0.00142644<br>
atom 57 type 1 force = 0.00011733 -0.00016442 -0.00120496<br>
atom 58 type 1 force = 0.00016228 0.00005152 -0.00143901<br>
atom 59 type 1 force = 0.00011421 0.00007590 -0.00133791<br>
atom 60 type 1 force = -0.00011538 -0.00018004 -0.00117105<br>
atom 61 type 1 force = 0.00019287 0.00000451 -0.00134817<br>
atom 62 type 1 force = 0.00006613 -0.00007634 -0.00143254<br>
atom 63 type 1 force = -0.00006675 -0.00034756 -0.00127342<br>
atom 64 type 1 force = 0.00010067 -0.00010864 -0.00092342<br>
<br>
Total force = 0.005367 Total SCF correction = 0.003287<br>
SCF correction compared to forces is large: reduce conv_thr to get better values<br>
<br>
Writing all to output data dir /home/saroj3/scratch/cu_111_acet/gc_dft_oh_cu_111/0V_gc_dft_cu_111_scf/0V_gc_dft_cu_111_scf.save/ :<br>
XML data file, charge density, pseudopotentials, collected wavefunctions<br>
<br>
init_run : 11.63s CPU 11.86s WALL ( 1 calls)<br>
electrons : 4721.43s CPU 4821.87s WALL ( 1 calls)<br>
forces : 5.14s CPU 5.29s WALL ( 1 calls)<br>
force_london : 0.01s CPU 0.01s WALL ( 1 calls)<br>
<br>
Called by init_run:<br>
wfcinit : 7.69s CPU 7.86s WALL ( 1 calls)<br>
potinit : 0.87s CPU 0.89s WALL ( 1 calls)<br>
hinit0 : 2.20s CPU 2.23s WALL ( 1 calls)<br>
<br>
Called by electrons:<br>
c_bands : 4656.64s CPU 4754.97s WALL ( 22 calls)<br>
sum_band : 48.44s CPU 49.79s WALL ( 22 calls)<br>
v_of_rho : 4.45s CPU 4.61s WALL ( 23 calls)<br>
newd : 2.71s CPU 2.92s WALL ( 23 calls)<br>
PAW_pot : 4.22s CPU 4.35s WALL ( 23 calls)<br>
mix_rho : 4.31s CPU 4.41s WALL ( 22 calls)<br>
energy_londo : 0.01s CPU 0.01s WALL ( 1 calls)<br>
<br>
Called by c_bands:<br>
init_us_2 : 0.72s CPU 0.75s WALL ( 460 calls)<br>
cegterg : 4649.72s CPU 4747.71s WALL ( 1055 calls)<br>
<br>
Called by *egterg:<br>
cdiaghg : 1802.25s CPU 1837.96s WALL ( 19288 calls)<br>
h_psi : 1523.16s CPU 1557.74s WALL ( 19361 calls)<br>
s_psi : 166.83s CPU 170.66s WALL ( 19361 calls)<br>
g_psi : 1.85s CPU 1.88s WALL ( 18296 calls)<br>
<br>
Called by h_psi:<br>
h_psi:calbec : 311.23s CPU 319.44s WALL ( 19361 calls)<br>
vloc_psi : 1041.56s CPU 1063.87s WALL ( 19361 calls)<br>
add_vuspsi : 169.05s CPU 173.08s WALL ( 19361 calls)<br>
<br>
General routines<br>
calbec : 328.14s CPU 336.83s WALL ( 19621 calls)<br>
fft : 7.27s CPU 7.47s WALL ( 588 calls)<br>
ffts : 1.75s CPU 1.80s WALL ( 2673 calls)<br>
fftw : 1022.43s CPU 1044.36s WALL ( 3460208 calls)<br>
interpolate : 0.96s CPU 0.99s WALL ( 46 calls)<br>
<br>
Parallel routines<br>
<br>
PWSCF : 1h19m CPU 1h21m WALL<br>
<br>
<br>
This run was terminated on: 16:56:50 30Sep2025 <br>
<br>
=------------------------------------------------------------------------------=<br>
JOB DONE.<br>
=------------------------------------------------------------------------------=</div>
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<br>
</div>
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<br>
</div>
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Warm regards,</div>
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Saroj</div>
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