[Pw_forum] Slab optimization with -24kbar stress!!!

David Foster davidfoster751 at yahoo.com
Fri Dec 5 07:01:04 CET 2014


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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