Dear Youssef,
Sorry for late follow up. I was going through calculation so thought should report success or failure. Calculation is still running. Suspecting it will not converge. I reduce the convergence criteria. Kindly check the modified input file after incorporating few advises from you and others. Is there any way to reduce the computational time too in my case ? Many thanks for your support and help. I am attaching iput file, Total energy, scf etc. Kindly share your expert opinion.
Masood Yousaf
/
&system
ibrav= 0
nat= 20, ntyp= 4
nspin =2
starting_magnetization(1) = 3
ecutwfc =60.0
occupations='smearing'
degauss=0.002
smearing='mv',
/
&electrons
conv_thr=1.0D-9
mixing_mode='plain'
& nbsp; scf_must_converge=.false.
mixing_beta=0.1D0
diagonalization='cg'
! electron_maxstep=400
/
&ions
ion_dynamics = 'damp'
/
! &cell
! cell_dynamics = 'damp-w'
! cell_factor = 10.1D0
/
CELL_PARAMETERS {angstrom}
4.9363447999999996 0.0000000000000000 0.0000000000000000
2.4681723999999998 4.2750000000000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 24.0000000000000000
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-mt_fhi.UPF
C 12.0111 C.pbe-mt_fhi.UPF
O 15.9994 O.pbe-mt_fhi.UPF
H 1.0079 H.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {angstrom}
Ni 3.405403921 &nb sp; 3.130350917 14.125611319
Ni &n! bsp;&nbs p; 4.629231951 2.413953476 11.993008972
Ni 3.405335257 1.693362450 9.952775371
Ni 5.875912644 3.121368147 14.007672166
Ni 2.180126938 2.413095897 11.992165894
Ni 5.873608812 1.692968740 9.939562247
Ni 2.174105005 0.985635204 14.000549963
Ni 3.403748259 0.271476931 11.980366231
Ni 4.638154877 3.830367033 9.957550283
Ni 4.637721775 0.985632002 14.002757397
Ni 0.936925856 0.263591625 11.992128235
Ni &nb sp; 7.109452037 3.829909532 9.959948515
C 3.410796313 2.964670060 15.863641211
O 3.491259539 2.778273408 16.996923216
H 5.658836330 2.633353812 16.273547156
H 6.240276767 2.196239539 16.454541239
H 5.182202451 0.924687802 16.798637017
H 4.870843632 0.455836653 17.307149238
H 3.154834438 0.288028437 16.530522777
H 2.698159980 -0.182844444 16.905529536
K_POINTS {automatic}
5 5 1 0 0 0
! total energy ; = &nb! sp; ; -884.51570952 Ry
! total energy = -884.51925115 Ry
! total energy = -884.52294577 Ry
! total energy = -884.52558122 Ry
! total energy = -884.53718613 Ry
! total energy = -884.52346777 Ry
! total energy = -884.53779873 Ry
! total energy = -884.53477074 Ry
! total energy = -884.54152710 Ry
! total energy = -884.54220774 Ry
! total energy = -884.54456334 Ry
! total energy = -884.54604077 Ry
! total energy = -884.54809193 Ry
! total energy = -884.55287347 Ry
! total energy &nbs! p; = -884.55752065 Ry
! total energy = -884.55912769 Ry
! total energy = -884.56152035 Ry
! total energy = -884.56460789 Ry
! total energy = -884.56881765 Ry
! total energy = -884.57155725 Ry
! total energy = -884.57267502 R y
...................................................................
Total force = 0.089496 Total SCF correction = 0.034628
Total force = 0.197707 Total SCF correction = 0.162788
Total force = 0.078250 Total SCF correction = 0.066883
Total force = 0.101765 Total SCF correction = 0.035117
Total force = 0.155583 Total SCF correction = 0.063486
Total force = 0.300181 Total SCF correction = 0.002450
Total forc! e = ; 0.120349 Total SCF correction = 0.012629
Total force = 0.095108 Total SCF correction = 0.025083
Total force = 0.030481 Total SCF correction = 0.012054
Total force = 0.053816 Total SCF correction = 0.010666
Total force = 0.056327 Total SCF correction = 0.015080
Total force = 0.145837 Total SCF correction = 0.016311
Total force = 0.173223 Total S CF correction = 0.007079
Total force = 0.111422 Total SCF correction = 0.002340
Total force = 0.027879 Total SCF correction = 0.001915
Total force = 0.038896 Total SCF correction = 0.018196
Total force = 0.053953 Total SCF correction = 0.009868
Total force = 0.064131 Total SCF correction = 0.007218
Total force = 0.062632 Total SCF correction = 0.010755
& nbsp; Total force = 0.06! 8752&nbs p; Total SCF correction = 0.028441
Total force = 0.044486 Total SCF correction = 0.011410
.........................................................................................
I also get these in different iterations
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
Sorry for late follow up. I was going through calculation so thought should report success or failure. Calculation is still running. Suspecting it will not converge. I reduce the convergence criteria. Kindly check the modified input file after incorporating few advises from you and others. Is there any way to reduce the computational time too in my case ? Many thanks for your support and help. I am attaching iput file, Total energy, scf etc. Kindly share your expert opinion.
Masood Yousaf
/
&system
ibrav= 0
nat= 20, ntyp= 4
nspin =2
starting_magnetization(1) = 3
ecutwfc =60.0
occupations='smearing'
degauss=0.002
smearing='mv',
/
&electrons
conv_thr=1.0D-9
mixing_mode='plain'
& nbsp; scf_must_converge=.false.
mixing_beta=0.1D0
diagonalization='cg'
! electron_maxstep=400
/
&ions
ion_dynamics = 'damp'
/
! &cell
! cell_dynamics = 'damp-w'
! cell_factor = 10.1D0
/
CELL_PARAMETERS {angstrom}
4.9363447999999996 0.0000000000000000 0.0000000000000000
2.4681723999999998 4.2750000000000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 24.0000000000000000
ATOMIC_SPECIES
Ni 58.6934 Ni.pbe-mt_fhi.UPF
C 12.0111 C.pbe-mt_fhi.UPF
O 15.9994 O.pbe-mt_fhi.UPF
H 1.0079 H.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {angstrom}
Ni 3.405403921 &nb sp; 3.130350917 14.125611319
Ni &n! bsp;&nbs p; 4.629231951 2.413953476 11.993008972
Ni 3.405335257 1.693362450 9.952775371
Ni 5.875912644 3.121368147 14.007672166
Ni 2.180126938 2.413095897 11.992165894
Ni 5.873608812 1.692968740 9.939562247
Ni 2.174105005 0.985635204 14.000549963
Ni 3.403748259 0.271476931 11.980366231
Ni 4.638154877 3.830367033 9.957550283
Ni 4.637721775 0.985632002 14.002757397
Ni 0.936925856 0.263591625 11.992128235
Ni &nb sp; 7.109452037 3.829909532 9.959948515
C 3.410796313 2.964670060 15.863641211
O 3.491259539 2.778273408 16.996923216
H 5.658836330 2.633353812 16.273547156
H 6.240276767 2.196239539 16.454541239
H 5.182202451 0.924687802 16.798637017
H 4.870843632 0.455836653 17.307149238
H 3.154834438 0.288028437 16.530522777
H 2.698159980 -0.182844444 16.905529536
K_POINTS {automatic}
5 5 1 0 0 0
! total energy ; = &nb! sp; ; -884.51570952 Ry
! total energy = -884.51925115 Ry
! total energy = -884.52294577 Ry
! total energy = -884.52558122 Ry
! total energy = -884.53718613 Ry
! total energy = -884.52346777 Ry
! total energy = -884.53779873 Ry
! total energy = -884.53477074 Ry
! total energy = -884.54152710 Ry
! total energy = -884.54220774 Ry
! total energy = -884.54456334 Ry
! total energy = -884.54604077 Ry
! total energy = -884.54809193 Ry
! total energy = -884.55287347 Ry
! total energy &nbs! p; = -884.55752065 Ry
! total energy = -884.55912769 Ry
! total energy = -884.56152035 Ry
! total energy = -884.56460789 Ry
! total energy = -884.56881765 Ry
! total energy = -884.57155725 Ry
! total energy = -884.57267502 R y
...................................................................
Total force = 0.089496 Total SCF correction = 0.034628
Total force = 0.197707 Total SCF correction = 0.162788
Total force = 0.078250 Total SCF correction = 0.066883
Total force = 0.101765 Total SCF correction = 0.035117
Total force = 0.155583 Total SCF correction = 0.063486
Total force = 0.300181 Total SCF correction = 0.002450
Total forc! e = ; 0.120349 Total SCF correction = 0.012629
Total force = 0.095108 Total SCF correction = 0.025083
Total force = 0.030481 Total SCF correction = 0.012054
Total force = 0.053816 Total SCF correction = 0.010666
Total force = 0.056327 Total SCF correction = 0.015080
Total force = 0.145837 Total SCF correction = 0.016311
Total force = 0.173223 Total S CF correction = 0.007079
Total force = 0.111422 Total SCF correction = 0.002340
Total force = 0.027879 Total SCF correction = 0.001915
Total force = 0.038896 Total SCF correction = 0.018196
Total force = 0.053953 Total SCF correction = 0.009868
Total force = 0.064131 Total SCF correction = 0.007218
Total force = 0.062632 Total SCF correction = 0.010755
& nbsp; Total force = 0.06! 8752&nbs p; Total SCF correction = 0.028441
Total force = 0.044486 Total SCF correction = 0.011410
.........................................................................................
I also get these in different iterations
c_bands: 4 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 5 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 3 eigenvalues not converged
------------ Original Message ------------
From : "Youssef"<[email protected]>
To : [email protected]
Subject : Re: [Pw_forum] Convergence Problem for Ni111-3 layer system
Date : 2015/07/09 21:12Dear Massoud,
_______________________________________________If I was you, first thing I do is to minimize the electronic convergence threshold to 1.0D-9 Ry, the calculated forces are simply wrong (>10x scf Correction).! conv_thr=1.0D-8 is ignored, QE took the default value of 1.0D-6 which isn't enough in your case.Youssef Aharbil,Laboratory of Physics and Chemistry of MaterialsFaculty of sciences Ben msik, CasablancaMorocco
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