[Wien] After SCF total energy warning

Bartosz Slomski bartosz.slomski at psi.ch
Sun Sep 12 13:55:22 CEST 2010


Dear Users,

after a first SCF cycle I inspected the .scf file and found the warning:
-----------------------------------------------------------------------
    QTL-B VALUE .EQ.    2.54381   in Band of energy   -0.94774   ATOM= 
   2   L=  0
     Most likely no ghostbands, but adjust Energy-parameters or use 
-in1ef / -in1new


:WARN : QTL-B value eq.   2.54  in Band of energy  -0.94774   ATOM=    2 
   L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1ef / 
-in1new switch

         1.ATOM      Pb1                  19 CORE STATES
        CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
:FCO001:   1.ATOM        140.757          0.000          0.000 
-140.757

------------------------------------------------------------------------

The solution of this problem is either to adjust E-parameter in case.in1
or using the switch -in1ef.

I have tried both ways, but the warning did not disappear.

How can I solve this warning?

With best regards,

Bartosz
------------------------------------------------------------------------


here some additional info from scf file:


    QTL-B VALUE .EQ.    2.52125   in Band of energy   -0.94544   ATOM= 
   2   L=  0
     Most likely no ghostbands, but adjust Energy-parameters or use 
-in1ef / -in1new


:WARN : QTL-B value eq.   2.52  in Band of energy  -0.94544   ATOM=    2 
   L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1ef / 
-in1new switch

         1.ATOM      Pb1                  19 CORE STATES
        CORE-FORCE in mRy/a.u. = |F|      Fx             Fy             Fz
:FCO001:   1.ATOM         62.539          0.000          0.000 
-62.539

:1S 001: 1S               -6466.354769083 Ry
:2S 001: 2S               -1155.390929875 Ry
:2PP001: 2P*              -1109.383529577 Ry
:2P 001: 2P                -948.423317825 Ry
:3S 001: 3S                -277.171657189 Ry
:3PP001: 3P*               -256.446900275 Ry
:3P 001: 3P                -220.532338257 Ry
:3DD001: 3D*               -186.541533918 Ry
:3D 001: 3D                -178.900922702 Ry
:4S 001: 4S                 -62.602450400 Ry
:4PP001: 4P*                -53.637660199 Ry
:4P 001: 4P                 -44.846654929 Ry
:4DD001: 4D*                -30.265710495 Ry
:4D 001: 4D                 -28.625397503 Ry
:5S 001: 5S                 -10.373351109 Ry
:5PP001: 5P*                 -7.317661625 Ry
:5P 001: 5P                  -5.675268063 Ry
:4FF001: 4F*                 -9.752418099 Ry
:4F 001: 4F                  -9.382627001 Ry

         2.ATOM      Pb2                  19 CORE STATES
:1S 002: 1S               -6466.340550745 Ry
:2S 002: 2S               -1155.377131971 Ry
:2PP002: 2P*              -1109.369676089 Ry
:2P 002: 2P                -948.409511330 Ry
:3S 002: 3S                -277.158003369 Ry
:3PP002: 3P*               -256.433235755 Ry
:3P 002: 3P                -220.518686637 Ry
:3DD002: 3D*               -186.527882147 Ry
:3D 002: 3D                -178.887274594 Ry
:4S 002: 4S                 -62.588872933 Ry
:4PP002: 4P*                -53.624083605 Ry
:4P 002: 4P                 -44.833098482 Ry
:4DD002: 4D*                -30.252168748 Ry
:4D 002: 4D                 -28.611864587 Ry
:5S 002: 5S                 -10.360329505 Ry
:5PP002: 5P*                 -7.304725359 Ry
:5P 002: 5P                  -5.662483332 Ry
:4FF002: 4F*                 -9.738921110 Ry
:4F 002: 4F                  -9.369135292 Ry

        DENSITY AT NUCLEUS
         JATOM    VALENCE       SEMI-CORE            CORE           TOTAL

:RTO001:   1     1788.622235        0.000000  9911379.950905  9913168.573139
:RTO002:   2     1813.091805        0.000000  9911378.409712  9913191.501517

        CHARGES OF NEW CHARGE DENSITY
:NTO  : TOTAL   INTERSTITIAL CHARGE=    7.1780393
:NTO001: TOTAL   CHARGE IN SPHERE  1 =       79.5903606
:NTO002: TOTAL   CHARGE IN SPHERE  2 =       79.6263145

:NEC01: NUCLEAR AND ELECTRONIC CHARGE    246.00000   245.98508     1.00006

        CHARGES OF OLD CHARGE DENSITY
:OTO  : TOTAL   INTERSTITIAL CHARGE=    7.1947641
:OTO001: TOTAL   CHARGE IN SPHERE  1 =       79.5899237
:OTO002: TOTAL   CHARGE IN SPHERE  2 =       79.6253886

:NEC02: NUCLEAR AND ELECTRONIC CHARGE    246.00000   246.00000     1.00000

        CONVERGENCE TEST
:DTO001: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  1 =  0.0007917
:DTO002: TOTAL   DIFFERENCE CHARGE**2 IN SPHERE  2 =  0.0009931

:DIS  :  CHARGE DISTANCE       ( 0.0009931 for atom    2 spin 1) 
0.0008588
:BIG check (qbig,qrms,qtot)    0.331D-03   0.611D-03   0.859D-03

******************************************************
* MULTISECANT MIXING OPTIONS                         *
* NFL Limit   0.100000                               *
* Diag Parm   0.000500                               *
* Standard Increase/Decrease Bounds                  *
* Plane Wave SQRT Dynamic Rescaling                  *
* Max Number of Memory Steps    8                    *
******************************************************

:PLANE:  INTERSTITIAL TOTAL     10.31625 DISTAN  0.882D-03 %
:CHARG:  CLM CHARGE   TOTAL     10.34180 DISTAN  0.149D-02 %
:REDuction and DMIX in Broyd:    1.0983    0.2000
:INFO :  Dynamic rescale   0.147D+01  0.100D+01  0.500D+01
:INFO :  Number of Memory Steps    8 Skipping    1
:INFO :  Bounds         0.135D+00  0.200D+00  0.215D+00  0.135D+00
:DIRM :  MEMORY 8/8 RESCALE  1.470 RED  0.810 PRED  0.911 NEXT  0.465
:INFO :  DMIXM and Projections     0.135D+00  0.465D+00
:DIRP :  |BROYD|= 0.174D-02 |PRATT|= 0.304D-03 ANGLE=  10.0 DEGREES
:DIRB :  |BROYD|= 0.639D-02 |PRATT|= 0.131D-02 ANGLE=   6.0 DEGREES
        MSEC1 MIXING SCHEME WITH 0.135

        CHARGES OF MIXED CHARGE DENSITY
:CTO  : TOTAL   INTERSTITIAL CHARGE=    7.1937189
:CTO001: TOTAL   CHARGE IN SPHERE  1 =       79.5901532
:CTO002: TOTAL   CHARGE IN SPHERE  2 =       79.6259747

:NEC03: NUCLEAR AND ELECTRONIC CHARGE    246.00000   246.00000     1.00000


:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -125571.81230754

        TOTAL FORCE IN mRy/a.u. = |F|     Fx             Fy 
Fz        with/without FOR in case.in2
:FOR001:   1.ATOM        112.576          0.000          0.000 
-112.576 partial forces
:FOR002:   2.ATOM          0.000          0.000          0.000 
0.000 partial forces

        TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:
:FCA001:   1.ATOM                         0.000          0.000 
-112.576 partial forces
:FCA002:   2.ATOM                         0.000          0.000 
0.000 partial forces

        TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001:   1.ATOM                 0.000000000     0.000000000 
-112.576000000 partial forces
:FGL002:   2.ATOM                 0.000000000     0.000000000 
0.000000000 partial forces


-- 
Bartosz Slomski
------------------------------------------
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
------------------------------------------
Physik-Institut, Universität Zürich
Winterthurerstr. 190
CH-8057 Zurich, Switzerland
Tel: +41 (0)44 635 5824




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