Dear PWSCF users,<br><br>I want to plot the electric potential difference between 2 configurations of Graphene on BN system. One in the presence of sawlike potential and one without.<br>The calculation without saw like potential did converge. Here a snapshot of the end of the output :<br>
----------------------------------------------------------------------------------------<br> the Fermi energy is 0.5431 ev<br><br>! total energy = -876.50130984 Ry<br> Harris-Foulkes estimate = -876.50131070 Ry<br>
estimated scf accuracy < 0.00000098 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution =-11420.47672354 Ry<br> hartree contribution = 5787.16715122 Ry<br>
xc contribution = -257.10494832 Ry<br> ewald contribution = 5013.91321080 Ry<br> smearing contrib. (-TS) = 0.00000000 Ry<br><br> convergence has been achieved in 8 iterations<br>
<br> Forces acting on atoms (Ry/au):<br><br> atom 1 type 1 force = 0.00004991 0.00023487 0.00013847<br> atom 2 type 1 force = -0.00000850 0.00023513 0.00011854<br> atom 3 type 1 force = 0.00004362 -0.00023146 0.00012581<br>
atom 4 type 1 force = 0.00004572 0.00006253 0.00014587<br> atom 5 type 1 force = -0.00004755 0.00008873 -0.00029256<br> atom 6 type 1 force = -0.00007509 0.00026086 -0.00026676<br>
atom 7 type 1 force = -0.00001273 0.00026096 -0.00023962<br> atom 8 type 1 force = 0.00009831 -0.00024159 0.00014046<br> atom 9 type 1 force = 0.00011792 -0.00023203 0.00013144<br>
atom 10 type 1 force = 0.00016918 -0.00023359 0.00015208<br> atom 11 type 1 force = 0.00015964 -0.00005540 0.00016279<br> atom 12 type 1 force = 0.00000416 0.00023161 0.00013408<br>
atom 13 type 1 force = 0.00010353 -0.00005959 0.00014542<br> atom 14 type 1 force = 0.00005981 0.00005922 0.00016221<br> atom 15 type 1 force = 0.00006131 0.00022791 0.00015555<br>
atom 16 type 1 force = -0.00003569 -0.00025848 -0.00024195<br> atom 17 type 1 force = -0.00001015 0.00025569 -0.00025872<br> atom 18 type 1 force = -0.00006646 0.00025363 -0.00028531<br>
atom 19 type 1 force = -0.00004477 0.00008710 -0.00030934<br> atom 20 type 1 force = -0.00009101 -0.00027172 -0.00027002<br> atom 21 type 1 force = -0.00014921 -0.00025552 -0.00025789<br>
atom 22 type 1 force = -0.00020251 -0.00026290 -0.00028407<br> atom 23 type 1 force = -0.00007504 -0.00008404 -0.00029430<br> atom 24 type 1 force = -0.00016627 -0.00008191 -0.00031347<br>
atom 25 type 2 force = 0.00051603 -0.00031111 0.00031922<br> atom 26 type 2 force = 0.00066795 0.00017652 0.00031399<br> atom 27 type 2 force = 0.00052005 -0.00017951 0.00026165<br>
atom 28 type 2 force = 0.00007573 0.00032942 0.00032267<br> atom 29 type 2 force = 0.00020909 -0.00017517 0.00031074<br> atom 30 type 2 force = 0.00004563 0.00020570 0.00026529<br>
atom 31 type 2 force = -0.00030754 -0.00020609 -0.00000963<br> atom 32 type 2 force = -0.00045660 0.00016711 0.00003189<br> atom 33 type 2 force = -0.00030679 -0.00035495 0.00003254<br>
atom 34 type 2 force = 0.00046005 0.00018799 0.00031787<br> atom 35 type 2 force = 0.00031926 -0.00032862 0.00031348<br> atom 36 type 2 force = -0.00050536 -0.00019000 -0.00000976<br>
atom 37 type 2 force = 0.00029818 -0.00018842 0.00025352<br> atom 38 type 2 force = -0.00007132 0.00034273 0.00002266<br> atom 39 type 2 force = -0.00021836 -0.00016861 0.00002478<br>
atom 40 type 2 force = -0.00004970 0.00020543 -0.00000631<br> atom 41 type 2 force = -0.00068094 0.00015822 0.00002829<br> atom 42 type 2 force = -0.00059726 0.00032077 0.00003622<br>
atom 43 type 2 force = -0.00075121 -0.00017896 0.00002988<br> atom 44 type 2 force = -0.00061187 0.00020308 -0.00000938<br> atom 45 type 2 force = 0.00061125 0.00019187 0.00025788<br>
atom 46 type 2 force = -0.00052473 -0.00032891 0.00002424<br> atom 47 type 2 force = 0.00059689 0.00030997 0.00032171<br> atom 48 type 2 force = 0.00074993 -0.00018601 0.00031044<br>
atom 49 type 3 force = -0.00021629 0.00013637 -0.00002211<br> atom 50 type 3 force = -0.00012927 -0.00004552 -0.00003957<br> atom 51 type 3 force = -0.00014022 -0.00007112 -0.00014479<br>
atom 52 type 3 force = 0.00003567 -0.00002637 -0.00004582<br> atom 53 type 3 force = 0.00001837 -0.00001681 -0.00013369<br> atom 54 type 3 force = 0.00014761 0.00017594 -0.00012332<br>
atom 55 type 3 force = 0.00008922 0.00003087 -0.00005261<br> atom 56 type 3 force = 0.00006341 0.00001675 -0.00016291<br> atom 57 type 3 force = 0.00019014 -0.00019338 -0.00013489<br>
atom 58 type 3 force = 0.00025998 0.00019164 -0.00013950<br> atom 59 type 3 force = 0.00012773 -0.00000666 -0.00014741<br> atom 60 type 3 force = 0.00016931 -0.00001882 -0.00003757<br>
atom 61 type 3 force = 0.00007519 -0.00019259 -0.00010957<br> atom 62 type 3 force = -0.00005198 0.00001843 -0.00013946<br> atom 63 type 3 force = -0.00003895 0.00002506 -0.00004626<br>
atom 64 type 3 force = 0.00005318 0.00007782 -0.00012175<br> atom 65 type 3 force = 0.00004722 0.00005668 -0.00005446<br> atom 66 type 3 force = -0.00004209 -0.00013570 -0.00006567<br>
atom 67 type 3 force = -0.00008733 0.00007755 -0.00012696<br> atom 68 type 3 force = -0.00008666 0.00005408 -0.00003186<br> atom 69 type 3 force = -0.00017176 -0.00013583 -0.00004644<br>
atom 70 type 3 force = -0.00014236 0.00012217 -0.00005216<br> atom 71 type 3 force = -0.00004416 -0.00005654 -0.00005829<br> atom 72 type 3 force = -0.00004246 -0.00007653 -0.00012550<br>
<br> Total force = 0.003351 Total SCF correction = 0.002631<br> SCF correction compared to forces is too large, reduce conv_thr<br><br> bfgs converged in 13 scf cycles and 9 bfgs steps<br><br> End of BFGS Geometry Optimization<br>
<br> Final energy = -876.5013098370 Ry<br><br>CELL_PARAMETERS (alat)<br> 8.519800000 0.000000000 0.000000000<br> 0.000000000 7.376000000 0.000000000<br> 0.000000000 0.000000000 22.612000000<br><br>
ATOMIC_POSITIONS (angstrom)<br>B 0.709950650 8.606569870 11.178365426<br>B 0.710024516 11.065188378 11.178196366<br>B 2.839938440 7.377781874 11.178319218<br>B 0.710003828 6.148025709 11.178218236<br>
B 6.389924656 6.147964138 8.062298249<br>B 6.390045708 8.606511929 8.062245112<br>B 6.389941890 11.065116918 8.062198735<br>B 2.839865957 9.836415504 11.178333535<br>B 7.099785762 7.377773800 11.178462669<br>
B 7.099706769 9.836400737 11.178246106<br>B 7.099765193 12.294941516 11.178080685<br>B 4.969848766 11.065215568 11.178307441<br>B 2.839916149 12.294955434 11.178236791<br>B 4.969832821 6.148051719 11.178244158<br>
B 4.969772362 8.606593646 11.178348415<br>B 4.260019659 7.377879436 8.062200371<br>B 2.130114662 11.065151536 8.062160115<br>B 2.130210597 8.606534945 8.062244345<br>B 2.130093260 6.147990069 8.062272651<br>
B 4.260115164 9.836500060 8.062243629<br>B 0.000180549 7.377867664 8.062111429<br>B 0.000292205 9.836490209 8.062287258<br>B 4.260009665 12.295042075 8.062285335<br>B 0.000162547 12.295032239 8.062347953<br>
C 2.129922912 6.148297792 14.677832647<br>C 2.129898772 8.606705408 14.677897532<br>C 2.129914411 11.065574848 14.677963367<br>C 0.000068718 12.294705904 14.677868648<br>C 0.000053160 9.836298362 14.677932899<br>
C 0.000073932 7.377414454 14.677964666<br>C 0.710227438 11.065590534 14.678750754<br>C 0.710251453 8.606714593 14.678702525<br>C 0.710221997 6.148318211 14.678645264<br>C 6.389834558 8.606693656 14.677924270<br>
C 6.389852550 6.148292755 14.677908278<br>C 4.970160509 11.065589647 14.678773294<br>C 6.389855501 11.065564265 14.678043187<br>C 7.100003923 12.294682839 14.678727191<br>C 7.100037940 9.836278772 14.678753690<br>
C 7.100008554 7.377395526 14.678751306<br>C 4.970190603 8.606726322 14.678729152<br>C 2.840223138 12.294698795 14.678638311<br>C 2.840251568 9.836294701 14.678705275<br>C 2.840237809 7.377407509 14.678730745<br>
C 4.259849922 7.377427143 14.677992752<br>C 4.970158608 6.148316286 14.678700531<br>C 4.259855357 12.294715913 14.677865997<br>C 4.259828430 9.836309885 14.677925676<br>N 0.000002933 12.294522833 11.177753922<br>
N -0.000114976 9.836059259 11.178044619<br>N -0.000089035 7.377375641 11.178758586<br>N 2.840197587 7.377329909 8.060087341<br>N 2.840244711 9.836019456 8.060785586<br>N 2.840070287 12.294499078 8.060835649<br>
N 4.970091529 11.065685303 8.060080269<br>N 4.970143219 8.607015481 8.060979848<br>N 4.969965790 6.148541676 8.060878366<br>N 7.099915340 12.294465358 8.060960245<br>N 7.100108356 9.835990065 8.060871705<br>
N 7.100041209 7.377303136 8.060015919<br>N 0.710167780 6.148535741 8.060734949<br>N 0.710348552 8.607004732 8.060847766<br>N 0.710306279 11.065688042 8.060132335<br>N 6.389651783 11.065583541 11.178411967<br>
N 6.389636917 8.606910547 11.178226850<br>N 6.389756113 6.148451575 11.178145965<br>N 2.129867804 11.065590918 11.178559562<br>N 2.129852170 8.606920005 11.178062941<br>N 2.129961474 6.148457117 11.178029406<br>
N 4.259863960 12.294553821 11.178043095<br>N 4.259744575 9.836088605 11.178207224<br>N 4.259762106 7.377399069 11.178563700<br><br><br><br> Writing output data file GphBN.save<br> <br> PWSCF : 0d 21h55m CPU time, 1d 0h16m wall time<br>
<br> init_run : 1392.70s CPU<br> electrons : 77427.55s CPU ( 13 calls,5955.966 s avg)<br> update_pot : 5.78s CPU ( 12 calls, 0.481 s avg)<br> forces : 56.54s CPU ( 13 calls, 4.349 s avg)<br>
<br> Called by init_run:<br> wfcinit : 1387.88s CPU<br> potinit : 0.11s CPU<br><br> Called by electrons:<br> c_bands : 73400.15s CPU ( 131 calls, 560.307 s avg)<br> sum_band : 3619.03s CPU ( 131 calls, 27.626 s avg)<br>
v_of_rho : 1.66s CPU ( 144 calls, 0.012 s avg)<br> mix_rho : 374.82s CPU ( 131 calls, 2.861 s avg)<br><br> Called by c_bands:<br> init_us_2 : 16.43s CPU ( 13800 calls, 0.001 s avg)<br>
cegterg : 73387.98s CPU ( 6550 calls, 11.204 s avg)<br><br> Called by *egterg:<br> h_psi : 33317.15s CPU ( 28811 calls, 1.156 s avg)<br> g_psi : 12.33s CPU ( 22211 calls, 0.001 s avg)<br>
cdiaghg : 36250.93s CPU ( 28161 calls, 1.287 s avg)<br><br> Called by h_psi:<br> add_vuspsi : 233.57s CPU ( 28811 calls, 0.008 s avg)<br><br> General routines<br> calbec : 412.35s CPU ( 29461 calls, 0.014 s avg)<br>
cft3s : 36152.87s CPU ( 6702434 calls, 0.005 s avg)<br> davcio : 1.12s CPU ( 20350 calls, 0.000 s avg)<br> <br> Parallel routines<br> fft_scatter : 26097.00s CPU ( 6702434 calls, 0.004 s avg)<br>
---------------------------------------------------------------------------------------------------------------------------------<br><br>For the second simulation in the presence of sawlike potential I had to add the corresponding keyword to the same input file without changing the cutoff energy,...<br>
Here is the input :<br><br>-----------------------------------------------------------------------------------------------------------------------------------<br><br> &control<br> title = 'GphBNcapa'<br>
calculation = 'relax'<br> outdir = '/pwscf/pwscftemp/GphBN'<br> prefix = 'GphBN'<br> pseudo_dir = '/pwscf/input/Gph-BN/pseudopot-C-B-N'<br> tprnfor = .t.<br>
restart_mode = 'from_scratch'<br> tefield = .true.<br> dipfield = .true.<br><br><br> / <br> &system<br> ibrav = 0,<br> celldm(1) = 1.8897261<br> nat = 72,<br>
ntyp = 3,<br> ecutwfc = 30.0<br> occupations = 'smearing'<br> smearing = 'gaussian'<br> degauss = 0.003675<br> edir = 3 ! This is the direction of applied field<br>
eamp = 0.002 ! Amplitude of e-field-should be small<br> emaxpos = 0.9<br> eopreg = 0.2<br><br> /<br> &electrons<br> mixing_mode = 'local-TF'<br> mixing_beta = 0.05<br>
diagonalization = 'david'<br> conv_thr = 1.D-5<br> /<br> &ions<br> trust_radius_ini = 0.10<br><br> /<br> &cell<br> <br>ATOMIC_SPECIES<br> B 10.81100 B.pz-vbc.UPF<br> C 12.01070 C.pz-vbc.UPF<br>
N 14.00674 N.pz-vbc.UPF<br>ATOMIC_POSITIONS angstrom<br> B 0.710000 8.607000 11.306000<br> B 0.710000 11.066000 11.306000<br> B 2.840000 7.377000 11.306000<br>
B 0.710000 6.148000 11.306000<br> B 6.390000 6.148000 8.000000<br> B 6.390000 8.607000 8.000000<br> B 6.390000 11.066000 8.000000<br> B 2.840000 9.836000 11.306000<br>
B 7.100000 7.377000 11.306000<br> B 7.100000 9.836000 11.306000<br> B 7.100000 12.295000 11.306000<br> B 4.970000 11.066000 11.306000<br> B 2.840000 12.295000 11.306000<br>
B 4.970000 6.148000 11.306000<br> B 4.970000 8.607000 11.306000<br> B 4.260000 7.377000 8.000000<br> B 2.130000 11.066000 8.000000<br> B 2.130000 8.607000 8.000000<br>
B 2.130000 6.148000 8.000000<br> B 4.260000 9.836000 8.000000<br> B 0.000000 7.377000 8.000000<br> B 0.000000 9.836000 8.000000<br> B 4.260000 12.295000 8.000000<br>
B 0.000000 12.295000 8.000000<br> C 2.130000 6.148000 14.612000<br> C 2.130000 8.607000 14.612000<br> C 2.130000 11.066000 14.612000<br> C 0.000000 12.295000 14.612000<br>
C 0.000000 9.836000 14.612000<br> C 0.000000 7.377000 14.612000<br> C 0.710000 11.066000 14.612000<br> C 0.710000 8.607000 14.612000<br> C 0.710000 6.148000 14.612000<br>
C 6.390000 8.607000 14.612000<br> C 6.390000 6.148000 14.612000<br> C 4.970000 11.066000 14.612000<br> C 6.390000 11.066000 14.612000<br> C 7.100000 12.295000 14.612000<br>
C 7.100000 9.836000 14.612000<br> C 7.100000 7.377000 14.612000<br> C 4.970000 8.607000 14.612000<br> C 2.840000 12.295000 14.612000<br> C 2.840000 9.836000 14.612000<br>
C 2.840000 7.377000 14.612000<br> C 4.260000 7.377000 14.612000<br> C 4.970000 6.148000 14.612000<br> C 4.260000 12.295000 14.612000<br> C 4.260000 9.836000 14.612000<br>
N 0.000000 12.295000 11.306000<br> N 0.000000 9.836000 11.306000<br> N 0.000000 7.377000 11.306000<br> N 2.840000 7.377000 8.000000<br> N 2.840000 9.836000 8.000000<br>
N 2.840000 12.295000 8.000000<br> N 4.970000 11.066000 8.000000<br> N 4.970000 8.607000 8.000000<br> N 4.970000 6.148000 8.000000<br> N 7.100000 12.295000 8.000000<br>
N 7.100000 9.836000 8.000000<br> N 7.100000 7.377000 8.000000<br> N 0.710000 6.148000 8.000000<br> N 0.710000 8.607000 8.000000<br> N 0.710000 11.066000 8.000000<br>
N 6.390000 11.066000 11.306000<br> N 6.390000 8.607000 11.306000<br> N 6.390000 6.148000 11.306000<br> N 2.130000 11.066000 11.306000<br> N 2.130000 8.607000 11.306000<br>
N 2.130000 6.148000 11.306000<br> N 4.260000 12.295000 11.306000<br> N 4.260000 9.836000 11.306000<br> N 4.260000 7.377000 11.306000<br>K_POINTS automatic<br>
10 10 1 1 1 0 <br>CELL_PARAMETERS<br>8.51980 0.00000 0.00000<br>0.00000 7.37600 0.00000<br>0.00000 0.00000 22.6120<br>-------------------------------------------------------------------------------------------------------------------------------------------<br>
<br>However, as calculation are running I noticed that they are not converging properly. Too many eigenvalues are not converging. I might be wrong but this is the output at the current step of the calculation:<br><br>-------------------------------------------------------------------------------------------------------------------------------------------<br>
iteration # 20 ecut= 30.00 Ry beta=0.05<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 5.1<br><br> negative rho (up, down): 0.590E+03 0.000E+00<br> Computed dipoles :<br>
electron 22.15751 -1.62036**********<br> ion 1932.056005018.71955 82.04264<br> total 1909.898495020.339906342.69519<br> Dipole field [a.u.]: 8.3119<br><br> total cpu time spent up to now is 84515.55 secs<br>
<br> total energy = 85279.52921091 Ry<br> Harris-Foulkes estimate = 85603.57307858 Ry<br> estimated scf accuracy < 5376.92087915 Ry<br><br> iteration # 21 ecut= 30.00 Ry beta=0.05<br>
Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 5.1<br><br> negative rho (up, down): 0.528E+03 0.000E+00<br> Computed dipoles :<br> electron 25.23753 -1.17788**********<br>
ion 1932.056005018.71955 82.04264<br> total 1906.818475019.897436406.06262<br> Dipole field [a.u.]: 8.3949<br><br> total cpu time spent up to now is 85450.41 secs<br><br> total energy = 93168.49098676 Ry<br>
Harris-Foulkes estimate = 86319.02586649 Ry<br> estimated scf accuracy < 4531.24319133 Ry<br><br> iteration # 22 ecut= 30.00 Ry beta=0.05<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 1.0<br>
<br> negative rho (up, down): 0.381E+03 0.000E+00<br> Computed dipoles :<br> electron 1.09245 -0.07341**********<br> ion 1932.056005018.71955 82.04264<br> total 1930.963555018.792966652.29113<br>
Dipole field [a.u.]: 8.7176<br><br> total cpu time spent up to now is 85733.13 secs<br><br> total energy = 99660.57900635 Ry<br> Harris-Foulkes estimate = 97379.26494465 Ry<br>
estimated scf accuracy < 3775.34065180 Ry<br><br> iteration # 23 ecut= 30.00 Ry beta=0.05<br> Davidson diagonalization with overlap<br> c_bands: 23 eigenvalues not converged<br> c_bands: 13 eigenvalues not converged<br>
ethr = 1.00E-02, avg # of iterations = 11.7<br><br> negative rho (up, down): 0.496E+03 0.000E+00<br> Computed dipoles :<br> electron -13.76337 0.04670**********<br> ion 1932.056005018.71955 82.04264<br>
total 1945.819375018.672856746.79870<br> Dipole field [a.u.]: 8.8414<br><br> total cpu time spent up to now is 87071.95 secs<br><br> total energy =102491.23930709 Ry<br> Harris-Foulkes estimate =101273.97736718 Ry<br>
estimated scf accuracy < 2033.03849554 Ry<br><br> iteration # 24 ecut= 30.00 Ry beta=0.05<br> Davidson diagonalization with overlap<br> c_bands: 24 eigenvalues not converged<br> c_bands: 17 eigenvalues not converged<br>
c_bands: 20 eigenvalues not converged<br> c_bands: 13 eigenvalues not converged<br> c_bands: 7 eigenvalues not converged<br> c_bands: 15 eigenvalues not converged<br> c_bands: 15 eigenvalues not converged<br>
c_bands: 16 eigenvalues not converged<br> c_bands: 19 eigenvalues not converged<br> c_bands: 25 eigenvalues not converged<br> c_bands: 8 eigenvalues not converged<br> c_bands: 15 eigenvalues not converged<br>
c_bands: 18 eigenvalues not converged<br> c_bands: 23 eigenvalues not converged<br> c_bands: 36 eigenvalues not converged<br> c_bands: 9 eigenvalues not converged<br> c_bands: 10 eigenvalues not converged<br>
c_bands: 20 eigenvalues not converged<br> c_bands: 18 eigenvalues not converged<br> c_bands: 21 eigenvalues not converged<br> c_bands: 14 eigenvalues not converged<br> c_bands: 17 eigenvalues not converged<br>
c_bands: 5 eigenvalues not converged<br> c_bands: 22 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 14 eigenvalues not converged<br> c_bands: 15 eigenvalues not converged<br>
c_bands: 23 eigenvalues not converged<br> c_bands: 15 eigenvalues not converged<br> c_bands: 21 eigenvalues not converged<br> c_bands: 14 eigenvalues not converged<br> c_bands: 12 eigenvalues not converged<br>
c_bands: 15 eigenvalues not converged<br> c_bands: 19 eigenvalues not converged<br> c_bands: 6 eigenvalues not converged<br> c_bands: 16 eigenvalues not converged<br> c_bands: 22 eigenvalues not converged<br>
c_bands: 21 eigenvalues not converged<br> c_bands: 8 eigenvalues not converged<br> c_bands: 20 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br> c_bands: 14 eigenvalues not converged<br>
c_bands: 19 eigenvalues not converged<br> c_bands: 29 eigenvalues not converged<br> c_bands: 23 eigenvalues not converged<br> c_bands: 20 eigenvalues not converged<br> ethr = 1.00E-02, avg # of iterations =106.4<br>
<br> negative rho (up, down): 0.448E+03 0.000E+00<br> Computed dipoles :<br> electron -22.55060 0.08222**********<br> ion 1932.056005018.71955 82.04264<br> total 1954.606605018.637336715.54551<br>
Dipole field [a.u.]: 8.8005<br><br> total cpu time spent up to now is 98870.22 secs<br><br> total energy = 88277.44897680 Ry<br> Harris-Foulkes estimate =101483.98218627 Ry<br>
estimated scf accuracy < 3047.32661549 Ry<br><br> iteration # 25 ecut= 30.00 Ry beta=0.05<br> Davidson diagonalization with overlap<br> c_bands: 5 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br>
c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br>
c_bands: 4 eigenvalues not converged<br><br>--------------------------------------------------------------------------------------------------------------<br><br>I might need to increase the ecutwfc value to reach convergence. But, if this is right how can I compare the 2 calcualtions with and without sawlike potential at different cutoff energies. Do you have any suggestions to reach convergence in presence of the applied potential. I am planning to use the postprocessing tool pp.x to extract the total potential and plot the potential diffrence between the 2 configurations. I beleive I should use plot_num=1 (total potential V_bare+V_H + V_xc). But, how about plot_num=12 (the electric field potential) is it the external potential or the total electric response? Or do I need to add both potential 1+12?<br>
<br>Thank you in advance for your suggestions and help on this problem.<br><br>Regards,<br><br>Mohamed Sabri Majdoub<br><br>Department of Mechanical Engineering <br>University of Houston<br><br>