[Pw_forum] Slab optimization with -24kbar stress!!!
BARRETEAU Cyrille
cyrille.barreteau at cea.fr
Fri Dec 5 08:40:00 CET 2014
Dear David
What you obtain in perfectly physical but there are still some numerical errors due to the difficultly of converging stress.
You have optimized your bulk cell with vc-relax and this is what you should do. At the end you get almost zero stress.
Then for your slab you fix the in-plane lattice constant and only relax the internal degrees of freedom. Therefore you will get the surface relaxation but your slab is necessarily under stress due to the presence of a surface. This is the so-called surface stress..
In principle you should zero stress in the direction perpendicular to the surface and a residual "in-plane" stress that is the surface stress. However you have used a rather small number of k points for bulk and surface calculation. You probably need to increase these numbers to get reliable numbers.
Stress is a delicate quantity...
HTH
Cyrille
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Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
DTU Nanotech
Ørsteds Plads, building 345E
DK-2800 Kgs. Lyngby, DENMARK
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+33 1 69 08 29 51 / +33 6 47 53 66 52 (mobile) (Fr)
+45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk)
email: cyrille.barreteau at cea.fr / cyrbar at nanotech.dtu.dk
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
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________________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de David Foster [davidfoster751 at yahoo.com]
Envoyé : vendredi 5 décembre 2014 07:01
À : PWSCF Forum
Objet : Re: [Pw_forum] Slab optimization with -24kbar stress!!!
Dear Paolo and Nicola
Thank you for replies. However:
1- Nicola, As you know, for a slab with vacuum, we don't use vc-relax to reduce the stress. It is not a good idea.
Cell parameters are only optimized for bulk systems.
2- Paolo, I carefully read the output. The cell parameters of initial SCF and final one are the same (I used "relax" command and not "vc-relax").
At follow, I paste calculations for final BFGS optimization step and additional SCF at the end of the file.
As you see, for both calculations the stress are the same: -24.51 kbar ????!!!!
============================
------ SPIN DOWN ----------
k =-0.5000-0.7071-0.2210 (533992 PWs) bands (ev):
-100.8368-100.8368-100.8368-100.8368-100.8245-100.8245-100.8245-100.8245
-100.7288-100.7288-100.7288-100.7288-100.6857-100.6857-100.6857-100.6857
-100.6755-100.6755-100.6755-100.6755-100.6656-100.6656-100.6656-100.6656
-100.6648-100.6648-100.6648-100.6648-100.6604-100.6604-100.6604-100.6604
-100.6275-100.6275-100.6275-100.6275-100.6169-100.6169-100.6169-100.6169
-100.6153-100.6153-100.6153-100.6153-100.6103-100.6103-100.6103-100.6103
-100.6024-100.6024-100.6024-100.6024-100.5958-100.5958-100.5958-100.5958
-100.5890-100.5890-100.5890-100.5890-100.5750-100.5750-100.5750-100.5750
-100.5679-100.5679-100.5679-100.5679-100.5589-100.5589-100.5589-100.5589
-100.5120-100.5120-100.5120-100.5120-100.4946-100.4946-100.4946-100.4946
-100.4936-100.4936-100.4936-100.4936-100.4875-100.4875-100.4875-100.4875
-100.4863-100.4863-100.4863-100.4863-100.4794-100.4794-100.4794-100.4794
-100.4628-100.4628-100.4628-100.4628-100.4355-100.4355-100.4354-100.4354
-100.4227-100.4227-100.4227-100.4227-100.4164-100.4164-100.4164-100.4164
-100.3946-100.3946-100.3946-100.3946-100.3944-100.3944-100.3944-100.3944
-29.7978 -29.7978 -29.7978 -29.7978 -29.6551 -29.6551 -29.6551 -29.6551
-29.4887 -29.4887 -29.4887 -29.4887 -29.4297 -29.4297 -29.4297 -29.4297
-29.3274 -29.3274 -29.3274 -29.3274 -29.2285 -29.2285 -29.2285 -29.2285
-15.3995 -15.3995 -15.3995 -15.3995 -15.2825 -15.2825 -15.2825 -15.2825
-15.0798 -15.0798 -15.0798 -15.0798 -14.9476 -14.9476 -14.9476 -14.9476
-14.8418 -14.8418 -14.8418 -14.8418 -14.7007 -14.7007 -14.7007 -14.7007
-14.4568 -14.4568 -14.4568 -14.4568 -14.3062 -14.3062 -14.3062 -14.3062
-14.1670 -14.1670 -14.1670 -14.1670 -13.6535 -13.6535 -13.6535 -13.6535
-13.3211 -13.3211 -13.3211 -13.3211 -13.0690 -13.0690 -13.0690 -13.0690
-12.3424 -12.3424 -12.3424 -12.3424 -12.2183 -12.2183 -12.2183 -12.2183
-12.1879 -12.1879 -12.1879 -12.1879 -12.1134 -12.1134 -12.1134 -12.1134
-12.0512 -12.0512 -12.0512 -12.0512 -11.9431 -11.9431 -11.9431 -11.9431
-11.8881 -11.8881 -11.8881 -11.8881 -11.4250 -11.4250 -11.4250 -11.4250
-11.1409 -11.1409 -11.1409 -11.1409 -10.7662 -10.7662 -10.7662 -10.7662
-10.6261 -10.6261 -10.6261 -10.6261 -10.3087 -10.3087 -10.3087 -10.3087
-10.1563 -10.1563 -10.1563 -10.1563 -10.0491 -10.0491 -10.0491 -10.0491
-10.0261 -10.0261 -10.0261 -10.0261 -9.6650 -9.6650 -9.6650 -9.6650
-9.6306 -9.6306 -9.6306 -9.6306 -9.6112 -9.6112 -9.6112 -9.6112
-0.2437 -0.2437 -0.2437 -0.2437 -0.1342 -0.1342 -0.1342 -0.1342
0.0912 0.0912 0.0912 0.0912 0.1285 0.1285 0.1285 0.1285
0.2400 0.2400 0.2400 0.2400 0.3020 0.3020 0.3020 0.3020
0.3711 0.3711 0.3711 0.3711 0.5375 0.5375 0.5375 0.5375
0.6307 0.6307 0.6307 0.6307 0.6682 0.6682 0.6682 0.6682
0.6880 0.6880 0.6880 0.6880 0.7252 0.7252 0.7252 0.7252
0.9271 0.9271 0.9271 0.9271 1.0389 1.0389 1.0389 1.0389
1.0874 1.0874 1.0874 1.0874 1.1641 1.1641 1.1641 1.1641
1.1994 1.1994 1.1994 1.1994 1.3382 1.3382 1.3382 1.3382
1.5310 1.5310 1.5310 1.5310 1.5854 1.5854 1.5854 1.5854
1.7766 1.7766 1.7766 1.7766 1.8678 1.8678 1.8678 1.8678
1.9881 1.9881 1.9881 1.9881 2.0319 2.0319 2.0319 2.0319
2.1758 2.1758 2.1758 2.1758 2.1938 2.1938 2.1938 2.1938
2.2550 2.2550 2.2550 2.2550 2.3065 2.3065 2.3065 2.3065
2.4220 2.4220 2.4220 2.4220 2.5547 2.5547 2.5547 2.5547
2.6450 2.6450 2.6450 2.6450 2.7281 2.7281 2.7281 2.7281
2.7550 2.7550 2.7550 2.7550 2.8184 2.8184 2.8184 2.8184
2.9227 2.9227 2.9227 2.9227 3.0808 3.0808 3.0808 3.0808
4.7221 4.7221 4.7221 4.7221 4.7505 4.7505 4.7505 4.7505
4.8591 4.8591 4.8591 4.8591 4.8714 4.8714 4.8714 4.8714
4.8873 4.8873 4.8873 4.8873 4.8929 4.8929 4.8929 4.8929
4.9074 4.9074 4.9074 4.9074 4.9516 4.9516 4.9516 4.9516
4.9546 4.9546 4.9546 4.9546 4.9926 4.9926 4.9926 4.9926
5.0119 5.0119 5.0119 5.0119 5.0430 5.0430 5.0430 5.0430
5.0639 5.0639 5.0639 5.0639 5.1018 5.1018 5.1018 5.1018
5.1125 5.1125 5.1125 5.1125 5.1139 5.1139 5.1139 5.1139
5.1398 5.1398 5.1398 5.1398 5.1648 5.1648 5.1648 5.1648
5.1784 5.1784 5.1784 5.1784 5.2041 5.2041 5.2042 5.2042
5.2111 5.2111
the Fermi energy is 3.5805 ev
! total energy = -12030.22788425 Ry
Harris-Foulkes estimate = -12030.22788425 Ry
estimated scf accuracy < 4.6E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -69002.22726139 Ry
hartree contribution = 34270.68473649 Ry
xc contribution = -1665.83220545 Ry
ewald contribution = 24367.14684610 Ry
smearing contrib. (-TS) = 0.00000000 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 7.323E-04 7.323E-04
atom 1 type 1 force = 0.04686301 0.00000000 -0.01992723
atom 2 type 1 force = 0.00047469 -0.00000000 0.00318472
atom 3 type 1 force = -0.00000320 -0.00000000 0.00000536
atom 4 type 1 force = 0.00347125 0.00000002 0.01190303
atom 5 type 1 force = -0.01244634 -0.00000001 -0.01373709
atom 6 type 1 force = 0.00001044 0.00000004 -0.00000385
atom 7 type 1 force = -0.04686302 0.00000000 -0.01992723
atom 8 type 1 force = -0.00047469 -0.00000000 0.00318472
atom 9 type 1 force = 0.00000318 -0.00000000 0.00000536
atom 10 type 1 force = -0.00347125 0.00000002 0.01190302
atom 11 type 1 force = 0.01244634 -0.00000001 -0.01373709
atom 12 type 1 force = -0.00001045 0.00000004 -0.00000386
atom 13 type 1 force = 0.04686302 0.00000000 -0.01992723
atom 14 type 1 force = 0.00047469 -0.00000000 0.00318472
atom 15 type 1 force = -0.00000318 -0.00000000 0.00000536
atom 16 type 1 force = 0.00347125 0.00000002 0.01190302
atom 17 type 1 force = -0.01244634 -0.00000001 -0.01373709
atom 18 type 1 force = 0.00001045 0.00000004 -0.00000386
atom 19 type 1 force = -0.04686301 0.00000000 -0.01992723
atom 20 type 1 force = -0.00047469 -0.00000000 0.00318472
atom 21 type 1 force = 0.00000320 -0.00000000 0.00000536
atom 22 type 1 force = -0.00347125 0.00000002 0.01190303
atom 23 type 1 force = 0.01244634 -0.00000001 -0.01373709
atom 24 type 1 force = -0.00001044 0.00000004 -0.00000385
atom 25 type 1 force = 0.04686327 0.00000000 -0.01992692
atom 26 type 1 force = 0.00047477 -0.00000000 0.00318511
atom 27 type 1 force = -0.00000320 -0.00000000 0.00000525
atom 28 type 1 force = 0.00347125 -0.00000002 0.01190303
atom 29 type 1 force = -0.01244634 0.00000001 -0.01373709
atom 30 type 1 force = 0.00001044 -0.00000004 -0.00000385
atom 31 type 1 force = -0.04686327 0.00000000 -0.01992692
atom 32 type 1 force = -0.00047477 -0.00000000 0.00318511
atom 33 type 1 force = 0.00000317 -0.00000000 0.00000524
atom 34 type 1 force = -0.00347125 -0.00000002 0.01190302
atom 35 type 1 force = 0.01244634 0.00000001 -0.01373709
atom 36 type 1 force = -0.00001045 -0.00000004 -0.00000386
atom 37 type 1 force = 0.04686327 0.00000000 -0.01992692
atom 38 type 1 force = 0.00047477 -0.00000000 0.00318511
atom 39 type 1 force = -0.00000317 -0.00000000 0.00000524
atom 40 type 1 force = 0.00347125 -0.00000002 0.01190302
atom 41 type 1 force = -0.01244634 0.00000001 -0.01373709
atom 42 type 1 force = 0.00001045 -0.00000004 -0.00000386
atom 43 type 1 force = -0.04686327 0.00000000 -0.01992692
atom 44 type 1 force = -0.00047477 -0.00000000 0.00318511
atom 45 type 1 force = 0.00000320 -0.00000000 0.00000525
atom 46 type 1 force = -0.00347125 -0.00000002 0.01190303
atom 47 type 1 force = 0.01244634 0.00000001 -0.01373709
atom 48 type 1 force = -0.00001044 -0.00000004 -0.00000385
atom 49 type 2 force = -0.00000000 0.00000000 -0.03702273
atom 50 type 2 force = -0.00000000 0.00000000 -0.01926601
atom 51 type 2 force = 0.00000000 -0.00000000 0.00001067
atom 52 type 2 force = 0.00000001 -0.00000020 0.08573611
atom 53 type 2 force = -0.00000004 -0.00000001 -0.00000507
atom 54 type 2 force = -0.00000001 -0.00000116 0.00769619
atom 55 type 2 force = -0.00000000 0.00000000 -0.03702276
atom 56 type 2 force = -0.00000000 0.00000000 -0.01926598
atom 57 type 2 force = 0.00000000 -0.00000000 0.00001070
atom 58 type 2 force = -0.00000001 -0.00000020 0.08573611
atom 59 type 2 force = 0.00000004 -0.00000001 -0.00000507
atom 60 type 2 force = 0.00000001 -0.00000116 0.00769619
atom 61 type 2 force = -0.00000000 0.00000000 -0.03702261
atom 62 type 2 force = -0.00000000 0.00000000 -0.01926531
atom 63 type 2 force = 0.00000000 -0.00000000 0.00001062
atom 64 type 2 force = 0.00000001 0.00000020 0.08573611
atom 65 type 2 force = -0.00000004 0.00000001 -0.00000507
atom 66 type 2 force = -0.00000001 0.00000116 0.00769619
atom 67 type 2 force = -0.00000000 0.00000000 -0.03702259
atom 68 type 2 force = -0.00000000 0.00000000 -0.01926536
atom 69 type 2 force = 0.00000000 -0.00000000 0.00001062
atom 70 type 2 force = -0.00000001 0.00000020 0.08573611
atom 71 type 2 force = 0.00000004 0.00000001 -0.00000507
atom 72 type 2 force = 0.00000001 0.00000116 0.00769619
Total force = 0.000043 Total SCF correction = 0.000003
entering subroutine stress ...
negative rho (up, down): 7.323E-04 7.323E-04
total stress (Ry/bohr**3) (kbar) P= -24.51
-0.00007691 0.00000000 -0.00000000 -11.31 0.00 -0.00
0.00000000 -0.00032173 0.00000000 0.00 -47.33 0.00
-0.00000000 0.00000000 -0.00010117 -0.00 0.00 -14.88
Begin final coordinates
ATOMIC_POSITIONS (crystal)
O 0.125000000 0.000000000 0.000000000 0 0 0
O 0.125000000 0.000000000 0.156243647 0 0 0
O 0.124894956 0.000000000 0.314126336
O 0.375000000 0.250000000 0.234365470 0 0 0
O 0.375000000 0.250000000 0.078121823 0 0 0
O 0.381640476 0.249999895 0.391672517
O 0.375000000 0.000000000 0.000000000 0 0 0
O 0.375000000 -0.000000000 0.156243647 0 0 0
O 0.375105056 0.000000000 0.314126337
O 0.125000000 0.250000000 0.234365470 0 0 0
O 0.125000000 0.250000000 0.078121823 0 0 0
O 0.118359527 0.249999893 0.391672516
O 0.625000000 -0.000000000 0.000000000 0 0 0
O 0.625000000 -0.000000000 0.156243647 0 0 0
O 0.624894944 -0.000000000 0.314126337
O 0.875000000 0.250000000 0.234365470 0 0 0
O 0.875000000 0.250000000 0.078121823 0 0 0
O 0.881640473 0.249999893 0.391672516
O 0.875000000 -0.000000000 0.000000000 0 0 0
O 0.875000000 -0.000000000 0.156243647 0 0 0
O 0.875105044 -0.000000000 0.314126336
O 0.625000000 0.250000000 0.234365470 0 0 0
O 0.625000000 0.250000000 0.078121823 0 0 0
O 0.618359524 0.249999895 0.391672517
O 0.125000000 0.500000000 0.000000000 0 0 0
O 0.125000000 0.500000000 0.156243647 0 0 0
O 0.124894991 0.500000000 0.314126379
O 0.375000000 0.750000000 0.234365470 0 0 0
O 0.375000000 0.750000000 0.078121823 0 0 0
O 0.381640476 0.750000105 0.391672517
O 0.375000000 0.500000000 0.000000000 0 0 0
O 0.375000000 0.500000000 0.156243647 0 0 0
O 0.375105021 0.500000000 0.314126380
O 0.125000000 0.750000000 0.234365470 0 0 0
O 0.125000000 0.750000000 0.078121823 0 0 0
O 0.118359527 0.750000107 0.391672516
O 0.625000000 0.500000000 0.000000000 0 0 0
O 0.625000000 0.500000000 0.156243647 0 0 0
O 0.624894979 0.500000000 0.314126380
O 0.875000000 0.750000000 0.234365470 0 0 0
O 0.875000000 0.750000000 0.078121823 0 0 0
O 0.881640473 0.750000107 0.391672516
O 0.875000000 0.500000000 0.000000000 0 0 0
O 0.875000000 0.500000000 0.156243647 0 0 0
O 0.875105009 0.500000000 0.314126379
O 0.625000000 0.750000000 0.234365470 0 0 0
O 0.625000000 0.750000000 0.078121823 0 0 0
O 0.618359524 0.750000105 0.391672517
Ce 0.000000000 0.000000000 0.078121823 0 0 0
Ce 0.000000000 0.000000000 0.234365470 0 0 0
Ce 0.000000000 -0.000000000 0.385984246
Ce 0.250000000 0.250000000 0.000000000 0 0 0
Ce 0.250000007 0.249999867 0.317491908
Ce 0.250000000 0.250000000 0.156243647 0 0 0
Ce 0.500000000 -0.000000000 0.078121823 0 0 0
Ce 0.500000000 -0.000000000 0.234365470 0 0 0
Ce 0.500000000 -0.000000000 0.385984250
Ce 0.750000000 0.250000000 0.000000000 0 0 0
Ce 0.749999993 0.249999867 0.317491908
Ce 0.750000000 0.250000000 0.156243647 0 0 0
Ce 0.000000000 0.500000000 0.078121823 0 0 0
Ce 0.000000000 0.500000000 0.234365470 0 0 0
Ce 0.000000000 0.500000000 0.385984123
Ce 0.250000000 0.750000000 0.000000000 0 0 0
Ce 0.250000007 0.750000133 0.317491908
Ce 0.250000000 0.750000000 0.156243647 0 0 0
Ce 0.500000000 0.500000000 0.078121823 0 0 0
Ce 0.500000000 0.500000000 0.234365470 0 0 0
Ce 0.500000000 0.500000000 0.385984125
Ce 0.750000000 0.750000000 0.000000000 0 0 0
Ce 0.749999993 0.750000133 0.317491908
Ce 0.750000000 0.750000000 0.156243647 0 0 0
End final coordinates
lsda relaxation : a final configuration with zero
absolute magnetization has been found
the program is checking if it is really the minimum energy structure
by performing a new scf iteration without any "electronic" history
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.001389
Check: negative starting charge=(component2): -0.001284
starting charge 815.86530, renormalised to 816.00000
negative rho (up, down): 1.389E-03 1.284E-03
Writing output data file ceo2_110.save
Check: negative starting charge=(component1): -0.002654
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge=(component1): -0.002654
negative rho (up, down): 1.340E-03 1.324E-03
total cpu time spent up to now is 395983.7 secs
per-process dynamical memory: 1329.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 173.00 Ry beta=0.40
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 32.0
negative rho (up, down): 1.025E-03 1.010E-03
Magnetic moment per site:
atom: 1 charge: 6.0176 magn: 1.7940 constr: 0.0000
atom: 2 charge: 6.1463 magn: 1.7522 constr: 0.0000
atom: 3 charge: 6.1716 magn: 1.7446 constr: 0.0000
atom: 4 charge: 6.1196 magn: 1.7583 constr: 0.0000
atom: 5 charge: 6.1490 magn: 1.7500 constr: 0.0000
atom: 6 charge: 6.0370 magn: 1.7830 constr: 0.0000
atom: 7 charge: 6.0176 magn: 1.7940 constr: 0.0000
atom: 8 charge: 6.1463 magn: 1.7522 constr: 0.0000
atom: 9 charge: 6.1716 magn: 1.7446 constr: 0.0000
atom: 10 charge: 6.1196 magn: 1.7583 constr: 0.0000
atom: 11 charge: 6.1490 magn: 1.7500 constr: 0.0000
atom: 12 charge: 6.0370 magn: 1.7830 constr: 0.0000
atom: 13 charge: 6.0176 magn: 1.7940 constr: 0.0000
atom: 14 charge: 6.1463 magn: 1.7522 constr: 0.0000
atom: 15 charge: 6.1716 magn: 1.7446 constr: 0.0000
atom: 16 charge: 6.1196 magn: 1.7583 constr: 0.0000
atom: 17 charge: 6.1490 magn: 1.7500 constr: 0.0000
atom: 18 charge: 6.0370 magn: 1.7830 constr: 0.0000
atom: 19 charge: 6.0176 magn: 1.7940 constr: 0.0000
atom: 20 charge: 6.1463 magn: 1.7522 constr: 0.0000
atom: 21 charge: 6.1716 magn: 1.7446 constr: 0.0000
atom: 22 charge: 6.1196 magn: 1.7583 constr: 0.0000
atom: 23 charge: 6.1490 magn: 1.7500 constr: 0.0000
atom: 24 charge: 6.0370 magn: 1.7830 constr: 0.0000
atom: 25 charge: 6.0176 magn: 1.7940 constr: 0.0000
atom: 26 charge: 6.1465 magn: 1.7522 constr: 0.0000
atom: 27 charge: 6.1715 magn: 1.7446 constr: 0.0000
atom: 28 charge: 6.1196 magn: 1.7583 constr: 0.0000
atom: 29 charge: 6.1490 magn: 1.7500 constr: 0.0000
atom: 30 charge: 6.0370 magn: 1.7830 constr: 0.0000
atom: 31 charge: 6.0176 magn: 1.7940 constr: 0.0000
atom: 32 charge: 6.1465 magn: 1.7522 constr: 0.0000
atom: 33 charge: 6.1715 magn: 1.7446 constr: 0.0000
atom: 34 charge: 6.1196 magn: 1.7583 constr: 0.0000
atom: 35 charge: 6.1490 magn: 1.7500 constr: 0.0000
atom: 36 charge: 6.0370 magn: 1.7830 constr: 0.0000
atom: 37 charge: 6.0176 magn: 1.7940 constr: 0.0000
atom: 38 charge: 6.1465 magn: 1.7522 constr: 0.0000
atom: 39 charge: 6.1715 magn: 1.7446 constr: 0.0000
atom: 40 charge: 6.1196 magn: 1.7583 constr: 0.0000
atom: 41 charge: 6.1490 magn: 1.7500 constr: 0.0000
atom: 42 charge: 6.0370 magn: 1.7830 constr: 0.0000
atom: 43 charge: 6.0176 magn: 1.7940 constr: 0.0000
atom: 44 charge: 6.1465 magn: 1.7522 constr: 0.0000
atom: 45 charge: 6.1715 magn: 1.7446 constr: 0.0000
atom: 46 charge: 6.1196 magn: 1.7583 constr: 0.0000
atom: 47 charge: 6.1490 magn: 1.7500 constr: 0.0000
atom: 48 charge: 6.0370 magn: 1.7830 constr: 0.0000
atom: 49 charge: 17.0349 magn: -0.1676 constr: 0.0000
atom: 50 charge: 16.9832 magn: -0.1286 constr: 0.0000
atom: 51 charge: 16.9139 magn: -0.1573 constr: 0.0000
atom: 52 charge: 16.9583 magn: -0.1568 constr: 0.0000
atom: 53 charge: 16.9042 magn: -0.1482 constr: 0.0000
atom: 54 charge: 16.9946 magn: -0.1326 constr: 0.0000
atom: 55 charge: 17.0349 magn: -0.1676 constr: 0.0000
atom: 56 charge: 16.9832 magn: -0.1286 constr: 0.0000
atom: 57 charge: 16.9139 magn: -0.1573 constr: 0.0000
atom: 58 charge: 16.9583 magn: -0.1568 constr: 0.0000
atom: 59 charge: 16.9042 magn: -0.1482 constr: 0.0000
atom: 60 charge: 16.9946 magn: -0.1326 constr: 0.0000
atom: 61 charge: 17.0351 magn: -0.1676 constr: 0.0000
atom: 62 charge: 16.9834 magn: -0.1286 constr: 0.0000
atom: 63 charge: 16.9140 magn: -0.1573 constr: 0.0000
atom: 64 charge: 16.9583 magn: -0.1568 constr: 0.0000
atom: 65 charge: 16.9042 magn: -0.1482 constr: 0.0000
atom: 66 charge: 16.9946 magn: -0.1326 constr: 0.0000
atom: 67 charge: 17.0351 magn: -0.1676 constr: 0.0000
atom: 68 charge: 16.9834 magn: -0.1286 constr: 0.0000
atom: 69 charge: 16.9140 magn: -0.1573 constr: 0.0000
atom: 70 charge: 16.9583 magn: -0.1568 constr: 0.0000
atom: 71 charge: 16.9042 magn: -0.1482 constr: 0.0000
atom: 72 charge: 16.9946 magn: -0.1326 constr: 0.0000
total cpu time spent up to now is 399411.6 secs
total energy = -12021.28154293 Ry
Harris-Foulkes estimate = -12024.58393711 Ry
estimated scf accuracy < 23.88500941 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 42.99 Bohr mag/cell
.
.
.
.
.
the Fermi energy is 3.5805 ev
! total energy = -12030.22788425 Ry
Harris-Foulkes estimate = -12030.22788425 Ry
estimated scf accuracy < 6.4E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = -69002.22720824 Ry
hartree contribution = 34270.68468215 Ry
xc contribution = -1665.83220426 Ry
ewald contribution = 24367.14684610 Ry
smearing contrib. (-TS) = 0.00000000 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 68 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 7.323E-04 7.323E-04
atom 1 type 1 force = 0.04686300 0.00000000 -0.01992728
atom 2 type 1 force = 0.00047470 -0.00000000 0.00318464
atom 3 type 1 force = -0.00000326 -0.00000000 0.00000526
atom 4 type 1 force = 0.00347126 0.00000001 0.01190291
atom 5 type 1 force = -0.01244633 0.00000000 -0.01373719
atom 6 type 1 force = 0.00001043 0.00000003 -0.00000397
atom 7 type 1 force = -0.04686300 0.00000000 -0.01992730
atom 8 type 1 force = -0.00047469 -0.00000000 0.00318461
atom 9 type 1 force = 0.00000324 -0.00000000 0.00000525
atom 10 type 1 force = -0.00347126 0.00000002 0.01190290
atom 11 type 1 force = 0.01244634 -0.00000001 -0.01373719
atom 12 type 1 force = -0.00001043 0.00000004 -0.00000398
atom 13 type 1 force = 0.04686300 0.00000000 -0.01992730
atom 14 type 1 force = 0.00047469 -0.00000000 0.00318461
atom 15 type 1 force = -0.00000324 -0.00000000 0.00000525
atom 16 type 1 force = 0.00347126 0.00000002 0.01190290
atom 17 type 1 force = -0.01244634 -0.00000001 -0.01373719
atom 18 type 1 force = 0.00001043 0.00000004 -0.00000398
atom 19 type 1 force = -0.04686300 0.00000000 -0.01992728
atom 20 type 1 force = -0.00047470 -0.00000000 0.00318464
atom 21 type 1 force = 0.00000326 -0.00000000 0.00000526
atom 22 type 1 force = -0.00347126 0.00000001 0.01190291
atom 23 type 1 force = 0.01244633 0.00000000 -0.01373719
atom 24 type 1 force = -0.00001043 0.00000003 -0.00000397
atom 25 type 1 force = 0.04686325 0.00000000 -0.01992699
atom 26 type 1 force = 0.00047477 -0.00000000 0.00318502
atom 27 type 1 force = -0.00000324 -0.00000000 0.00000512
atom 28 type 1 force = 0.00347126 -0.00000001 0.01190291
atom 29 type 1 force = -0.01244633 -0.00000000 -0.01373719
atom 30 type 1 force = 0.00001043 -0.00000003 -0.00000397
atom 31 type 1 force = -0.04686326 0.00000000 -0.01992699
atom 32 type 1 force = -0.00047477 -0.00000000 0.00318502
atom 33 type 1 force = 0.00000323 -0.00000000 0.00000514
atom 34 type 1 force = -0.00347126 -0.00000002 0.01190290
atom 35 type 1 force = 0.01244634 0.00000001 -0.01373719
atom 36 type 1 force = -0.00001043 -0.00000004 -0.00000398
atom 37 type 1 force = 0.04686326 0.00000000 -0.01992699
atom 38 type 1 force = 0.00047477 -0.00000000 0.00318502
atom 39 type 1 force = -0.00000323 -0.00000000 0.00000514
atom 40 type 1 force = 0.00347126 -0.00000002 0.01190290
atom 41 type 1 force = -0.01244634 0.00000001 -0.01373719
atom 42 type 1 force = 0.00001043 -0.00000004 -0.00000398
atom 43 type 1 force = -0.04686325 0.00000000 -0.01992699
atom 44 type 1 force = -0.00047477 -0.00000000 0.00318502
atom 45 type 1 force = 0.00000324 -0.00000000 0.00000512
atom 46 type 1 force = -0.00347126 -0.00000001 0.01190291
atom 47 type 1 force = 0.01244633 -0.00000000 -0.01373719
atom 48 type 1 force = -0.00001043 -0.00000003 -0.00000397
atom 49 type 2 force = -0.00000000 0.00000000 -0.03702224
atom 50 type 2 force = -0.00000000 0.00000000 -0.01926620
atom 51 type 2 force = 0.00000000 -0.00000000 0.00001120
atom 52 type 2 force = 0.00000010 -0.00000019 0.08573603
atom 53 type 2 force = -0.00000009 0.00000005 -0.00000464
atom 54 type 2 force = 0.00000004 -0.00000118 0.00769631
atom 55 type 2 force = -0.00000000 0.00000000 -0.03702233
atom 56 type 2 force = -0.00000000 0.00000000 -0.01926626
atom 57 type 2 force = 0.00000000 -0.00000000 0.00001126
atom 58 type 2 force = -0.00000010 -0.00000019 0.08573603
atom 59 type 2 force = 0.00000009 0.00000005 -0.00000464
atom 60 type 2 force = -0.00000004 -0.00000118 0.00769631
atom 61 type 2 force = -0.00000000 0.00000000 -0.03702214
atom 62 type 2 force = -0.00000000 0.00000000 -0.01926537
atom 63 type 2 force = 0.00000000 -0.00000000 0.00001105
atom 64 type 2 force = 0.00000010 0.00000019 0.08573603
atom 65 type 2 force = -0.00000009 -0.00000005 -0.00000464
atom 66 type 2 force = 0.00000004 0.00000118 0.00769631
atom 67 type 2 force = -0.00000000 0.00000000 -0.03702217
atom 68 type 2 force = -0.00000000 0.00000000 -0.01926549
atom 69 type 2 force = 0.00000000 -0.00000000 0.00001102
atom 70 type 2 force = -0.00000010 0.00000019 0.08573603
atom 71 type 2 force = 0.00000009 -0.00000005 -0.00000464
atom 72 type 2 force = -0.00000004 0.00000118 0.00769631
Total force = 0.000043 Total SCF correction = 0.000001
entering subroutine stress ...
negative rho (up, down): 7.323E-04 7.323E-04
total stress (Ry/bohr**3) (kbar) P= -24.51
-0.00007691 0.00000000 -0.00000000 -11.31 0.00 -0.00
0.00000000 -0.00032173 0.00000000 0.00 -47.33 0.00
-0.00000000 0.00000000 -0.00010117 -0.00 0.00 -14.88
bfgs converged in 19 scf cycles and 18 bfgs steps
(criteria: energy < 1.0E-09, force < 1.0E-04)
End of BFGS Geometry Optimization
Final energy = -12030.2278842492 Ry
Begin final coordinates
ATOMIC_POSITIONS (crystal)
O 0.125000000 0.000000000 0.000000000 0 0 0
O 0.125000000 0.000000000 0.156243647 0 0 0
O 0.124894956 0.000000000 0.314126336
O 0.375000000 0.250000000 0.234365470 0 0 0
O 0.375000000 0.250000000 0.078121823 0 0 0
O 0.381640476 0.249999895 0.391672517
O 0.375000000 0.000000000 0.000000000 0 0 0
O 0.375000000 -0.000000000 0.156243647 0 0 0
O 0.375105056 0.000000000 0.314126337
O 0.125000000 0.250000000 0.234365470 0 0 0
O 0.125000000 0.250000000 0.078121823 0 0 0
O 0.118359527 0.249999893 0.391672516
O 0.625000000 -0.000000000 0.000000000 0 0 0
O 0.625000000 -0.000000000 0.156243647 0 0 0
O 0.624894944 -0.000000000 0.314126337
O 0.875000000 0.250000000 0.234365470 0 0 0
O 0.875000000 0.250000000 0.078121823 0 0 0
O 0.881640473 0.249999893 0.391672516
O 0.875000000 -0.000000000 0.000000000 0 0 0
O 0.875000000 -0.000000000 0.156243647 0 0 0
O 0.875105044 -0.000000000 0.314126336
O 0.625000000 0.250000000 0.234365470 0 0 0
O 0.625000000 0.250000000 0.078121823 0 0 0
O 0.618359524 0.249999895 0.391672517
O 0.125000000 0.500000000 0.000000000 0 0 0
O 0.125000000 0.500000000 0.156243647 0 0 0
O 0.124894991 0.500000000 0.314126379
O 0.375000000 0.750000000 0.234365470 0 0 0
O 0.375000000 0.750000000 0.078121823 0 0 0
O 0.381640476 0.750000105 0.391672517
O 0.375000000 0.500000000 0.000000000 0 0 0
O 0.375000000 0.500000000 0.156243647 0 0 0
O 0.375105021 0.500000000 0.314126380
O 0.125000000 0.750000000 0.234365470 0 0 0
O 0.125000000 0.750000000 0.078121823 0 0 0
O 0.118359527 0.750000107 0.391672516
O 0.625000000 0.500000000 0.000000000 0 0 0
O 0.625000000 0.500000000 0.156243647 0 0 0
O 0.624894979 0.500000000 0.314126380
O 0.875000000 0.750000000 0.234365470 0 0 0
O 0.875000000 0.750000000 0.078121823 0 0 0
O 0.881640473 0.750000107 0.391672516
O 0.875000000 0.500000000 0.000000000 0 0 0
O 0.875000000 0.500000000 0.156243647 0 0 0
O 0.875105009 0.500000000 0.314126379
O 0.625000000 0.750000000 0.234365470 0 0 0
O 0.625000000 0.750000000 0.078121823 0 0 0
O 0.618359524 0.750000105 0.391672517
Ce 0.000000000 0.000000000 0.078121823 0 0 0
Ce 0.000000000 0.000000000 0.234365470 0 0 0
Ce 0.000000000 -0.000000000 0.385984246
Ce 0.250000000 0.250000000 0.000000000 0 0 0
Ce 0.250000007 0.249999867 0.317491908
Ce 0.250000000 0.250000000 0.156243647 0 0 0
Ce 0.500000000 -0.000000000 0.078121823 0 0 0
Ce 0.500000000 -0.000000000 0.234365470 0 0 0
Ce 0.500000000 -0.000000000 0.385984250
Ce 0.750000000 0.250000000 0.000000000 0 0 0
Ce 0.749999993 0.249999867 0.317491908
Ce 0.750000000 0.250000000 0.156243647 0 0 0
Ce 0.000000000 0.500000000 0.078121823 0 0 0
Ce 0.000000000 0.500000000 0.234365470 0 0 0
Ce 0.000000000 0.500000000 0.385984123
Ce 0.250000000 0.750000000 0.000000000 0 0 0
Ce 0.250000007 0.750000133 0.317491908
Ce 0.250000000 0.750000000 0.156243647 0 0 0
Ce 0.500000000 0.500000000 0.078121823 0 0 0
Ce 0.500000000 0.500000000 0.234365470 0 0 0
Ce 0.500000000 0.500000000 0.385984125
Ce 0.750000000 0.750000000 0.000000000 0 0 0
Ce 0.749999993 0.750000133 0.317491908
Ce 0.750000000 0.750000000 0.156243647 0 0 0
End final coordinates
=================================================================
Regards
David Foster
Ph.D. Student of Chemistry
--------------------------------------------
On Thu, 12/4/14, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
Subject: Re: [Pw_forum] Slab optimization with -24kbar stress!!!
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Thursday, December 4, 2014, 11:40 PM
On Thu, 2014-12-04 at 10:26 -0800,
David Foster wrote:
> My main problem is final section of the output:
>
total stress
(Ry/bohr**3)
(kbar)
P= -24.51
> -0.00007691 0.00000000
-0.00000000 -11.31
0.00 -0.00
> 0.00000000
-0.00032173 0.00000000
0.00 -47.33
0.00
> -0.00000000 0.00000000
-0.00010117
-0.00 0.00
-14.88
> As you see final stress is -24.51 kbar
??????!!!!!!!!!!!!!!
Maybe the explanation is here ??????!!!!!!!!!!!!!!
http://www.quantum-espresso.org/faq/self-consistency/#6.10
Before the last step, the code should have printed the
following
message:
A final scf calculation at the
relaxed structure.
The G-vectors are recalculated for
the final unit cell
Results may differ from those at
the preceding step.
If your plane-wave basis set is not very converged, and if
your
final unit cell volume is significantly different from the
starting
one, you may easily get a few tens of kBar as final
pressure
(corresponding to a very small change in volume anyway)
Paolo
--
Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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