NBANDS = 35
 READING UNITCELL INFORMATION
                                    ntype = 2
                  lattice constant (Bohr) = 1
              lattice constant (Angstrom) = 0.529177

                        TOTAL ATOM NUMBER = 2
DIRECT COORDINATES
    atom                   x                   y                   z     mag                  vx                  vy                  vz
taud_As1            0.2500000000        0.2500000000        0.2500000000  1.7321        0.0000000000        0.0000000000        0.0000000000
taud_Ga1            0.0000000000        0.0000000000        0.0000000000  1.7321        0.0000000000        0.0000000000        0.0000000000



                          Volume (Bohr^3) = 304.884
                             Volume (A^3) = 45.1791

 Lattice vectors: (Cartesian coordinate: in unit of a_0)
             +5.34197            +5.34197                  +0
                   +0            +5.34197            +5.34197
             +5.34197                  +0            +5.34197
 Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
           +0.0935984          +0.0935984          -0.0935984
           -0.0935984          +0.0935984          +0.0935984
           +0.0935984          -0.0935984          +0.0935984
 The esolver type has been set to : ksdft_pw

 SETUP K-POINTS
                                    nspin = 4
                   Input type of k points = Monkhorst-Pack(Gamma)
                                   nkstot = 1
K-POINTS DIRECT COORDINATES
 KPOINTS    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  1.0000


           k-point number in this process = 1
       minimum distributed K point number = 1

K-POINTS CARTESIAN COORDINATES
 KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  1.0000


K-POINTS DIRECT COORDINATES
 KPOINTS    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  1.0000

 DONE : INIT K-POINTS Time : 0.062681 (SEC)

 -------------------------------------------
 STEP OF MOLECULAR DYNAMICS : 0
 -------------------------------------------
                                 init_chg = atomic
 DONE : INIT SCF Time : 0.344263 (SEC)


 PW ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
total magnetism (Bohr mag/cell)	0	0	1.43092
       absolute magnetism (Bohr mag/cell) = 1.46002

 Density error is 0.425536171685
                          Error Threshold = 0.01
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.5414819203      -1939.3763554796     
 E_Harris       -145.5088261529      -1979.7491449706     
 E_Fermi        0.5470939917         7.4435956292         
----------------------------------------------------------


 PW ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
total magnetism (Bohr mag/cell)	0	0	1.29536921409
       absolute magnetism (Bohr mag/cell) = 1.47327692817

 Density error is 0.147809332734
                          Error Threshold = 0.00236408984269
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.6162210470      -1940.3932334666     
 E_Harris       -143.6867081318      -1954.9579574558     
 E_Fermi        0.5738478660         7.8076007634         
----------------------------------------------------------


 PW ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
total magnetism (Bohr mag/cell)	0	0	1.90445147148
       absolute magnetism (Bohr mag/cell) = 1.92389538407

 Density error is 0.044016528552
                          Error Threshold = 0.000821162959636
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.6278099556      -1940.5509086572     
 E_KS(sigma->0) -142.6217168267      -1940.4680073850     
 E_Harris       -142.2884165619      -1935.9332246392     
 E_band         -3.4602160123        -47.0786540781       
 E_one_elec     -81.1361343512       -1103.9137408700     
 E_Hartree      53.0833187552        722.2356038215       
 E_xc           -21.5526527706       -293.2388846958      
 E_Ewald        -93.0101553311       -1265.4680843686     
 E_entropy(-TS) -0.0121862579        -0.1658025443        
 E_descf        0.0000000000         0.0000000000         
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        0.6044100604         8.2234207503         
----------------------------------------------------------


 charge density convergence is achieved
 final etot is -1940.5509087 eV

 STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 4
 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (230 pws)
       1       -8.75727        1.00000
       2       -8.71932        1.00000
       3       -8.58843        1.00000
       4       -8.56405        1.00000
       5       -8.31527        1.00000
       6       -8.08147        1.00000
       7       -7.99239        1.00000
       8       -7.87334        1.00000
       9       -7.83653        1.00000
      10       -7.77801        1.00000
      11       -5.45404        1.00000
      12       -4.60934        1.00000
      13        6.99458        1.00000
      14        7.16826        1.00000
      15        7.42743       0.999982
      16        7.81508       0.983090
      17        7.88204       0.961984
      18        8.12687       0.692099
      19        8.29292       0.358984
      20        8.73601     0.00386068
      21        10.5767        0.00000
      22        10.6695        0.00000
      23        10.7736        0.00000
      24        11.2484        0.00000
      25        11.3392        0.00000
      26        11.4112        0.00000
      27        14.2930        0.00000
      28        14.7540        0.00000
      29        17.3699        0.00000
      30        17.4624        0.00000
      31        17.8797        0.00000
      32        17.9894        0.00000
      33        18.4671        0.00000
      34        18.4688        0.00000
      35        18.5138        0.00000



------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)                                                                
------------------------------------------------------------------------------------------
                       As1         1.0712942948         2.1781413019         1.2152201133 
                       Ga1        -1.0712942948        -2.1781413019        -1.2152201133 
------------------------------------------------------------------------------------------

-------------------------------------------------------------------------------------------
       Total Magnetism (uB)                    x                    y                    z 
-------------------------------------------------------------------------------------------
                        As1         0.0000000000         0.0000000000         3.6203214193 
                        Ga1         0.0000000000         0.0000000000         3.6203214193 
-------------------------------------------------------------------------------------------

-------------------------------------------------------------------------------------------
       Total Magnetism (uB)       Magnitude (uB)       Polar (degree)     Azimuth (degree) 
-------------------------------------------------------------------------------------------
                        As1         3.6203214193         0.0000000000         0.0000000000 
                        Ga1         3.6203214193         0.0000000000         0.0000000000 
-------------------------------------------------------------------------------------------

 ------------------------------------------------------------------------------------------------
 Energy (Ry)         Potential (Ry)      Kinetic (Ry)        Temperature (K)     
 -142.62496          -142.62781          0.0028501339        300.00000           
 ------------------------------------------------------------------------------------------------



 -------------------------------------------
 STEP OF MOLECULAR DYNAMICS : 1
 -------------------------------------------
 NEW-OLD atomic charge density approx. for the potential !
 DONE : INIT SCF Time : 1.27344 (SEC)


 PW ALGORITHM --------------- ION=2     ELEC=1   --------------------------------
 Notice: Threshold on eigenvalues was too large.
 hsover_error=0.180000 > DRHO=0.0154165
 Origin diag ethr = 0.0100000
 New diag ethr = 8.56474e-05
total magnetism (Bohr mag/cell)	0.00000	0.00000	1.92056
 absolute magnetism (Bohr mag/cell)       = 1.92336

 Density error is 0.0450726236251
                          Error Threshold = 8.56473592548e-05
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.6244218927      -1940.5048116970     
 E_KS(sigma->0) -142.6165258278      -1940.3973802229     
 E_Harris       -141.7382337402      -1928.4476033223     
 E_band         -2.9490141284        -40.1233956284       
 E_one_elec     -82.0470893599       -1116.3079196092     
 E_Hartree      54.0249296563        735.0468773755       
 E_xc           -21.5799670555       -293.6105146070      
 E_Ewald        -93.0065030040       -1265.4183919081     
 E_entropy(-TS) -0.0157921297        -0.2148629482        
 E_descf        0.0000000000         0.0000000000         
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        0.6723961422         9.1484188472         
----------------------------------------------------------


 charge density convergence is achieved
 final etot is -1940.5048117 eV

 STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 4
 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (230 pws)
       1       -8.54134        1.00000
       2       -8.49986        1.00000
       3       -8.39548        1.00000
       4       -8.38225        1.00000
       5       -8.10904        1.00000
       6       -8.09947        1.00000
       7       -8.01762        1.00000
       8       -7.94956        1.00000
       9       -7.93862        1.00000
      10       -7.87801        1.00000
      11       -4.80928        1.00000
      12       -3.75351        1.00000
      13        7.57656        1.00000
      14        7.75964        1.00000
      15        8.11289        1.00000
      16        8.69241       0.991104
      17        8.97032       0.822677
      18        9.04463       0.705205
      19        9.17915       0.436556
      20        9.47574      0.0444576
      21        10.8453        0.00000
      22        10.9566        0.00000
      23        10.9829        0.00000
      24        11.6632        0.00000
      25        11.7908        0.00000
      26        11.8574        0.00000
      27        14.5416        0.00000
      28        15.1202        0.00000
      29        17.6699        0.00000
      30        17.7719        0.00000
      31        18.3448        0.00000
      32        18.4351        0.00000
      33        18.5704        0.00000
      34        18.6714        0.00000
      35        18.7804        0.00000



------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)                                                                
------------------------------------------------------------------------------------------
                       As1        -5.8703800606        -4.7946411869        -6.0982122022 
                       Ga1         5.8703800606         4.7946411869         6.0982122022 
------------------------------------------------------------------------------------------



 ------------------------------------------------------------------------------------------------
 Energy (Ry)         Potential (Ry)      Kinetic (Ry)        Temperature (K)     
 -142.62247          -142.62442          0.0019474418        204.98424           
 ------------------------------------------------------------------------------------------------



 -------------------------------------------
 STEP OF MOLECULAR DYNAMICS : 2
 -------------------------------------------
 first order charge density extrapolation !
 DONE : INIT SCF Time : 1.71701 (SEC)


 PW ALGORITHM --------------- ION=3     ELEC=1   --------------------------------
total magnetism (Bohr mag/cell)	0.00000	0.00000	1.95640
 absolute magnetism (Bohr mag/cell)       = 1.95962

 Density error is 0.477550291489
                          Error Threshold = 0.0100000000000
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.6498507178      -1940.8507886117     
 E_Harris       -146.4491358068      -1992.5427141488     
 E_Fermi        0.6192799018         8.4257353211         
----------------------------------------------------------


 PW ALGORITHM --------------- ION=   3  ELEC=   2--------------------------------
total magnetism (Bohr mag/cell)	0.00000000000	0.00000000000	1.98933318075
       absolute magnetism (Bohr mag/cell) = 2.03111991516

 Density error is 0.175985640789
                          Error Threshold = 0.00265305717494
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.5965805196      -1940.1260103830     
 E_Harris       -144.3777550999      -1964.3601338067     
 E_Fermi        0.6461984287         8.7919806691         
----------------------------------------------------------


 PW ALGORITHM --------------- ION=   3  ELEC=   3--------------------------------
total magnetism (Bohr mag/cell)	0.00000000000	0.00000000000	1.97493083463
       absolute magnetism (Bohr mag/cell) = 2.02445029910

 Density error is 0.0131512819145
                          Error Threshold = 0.000977698004383
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.6376231476      -1940.6844239839     
 E_KS(sigma->0) -142.6342116592      -1940.6380083031     
 E_Harris       -142.3168424376      -1936.3199785192     
 E_band         -2.9205568119        -39.7362139749       
 E_one_elec     -81.5182312080       -1109.1124353098     
 E_Hartree      53.4665656534        727.4499453771       
 E_xc           -21.5755011497       -293.5497528418      
 E_Ewald        -93.0036334665       -1265.3793498479     
 E_entropy(-TS) -0.0068229768        -0.0928313616        
 E_descf        0.0000000000         0.0000000000         
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        0.6632047358         9.0233633480         
----------------------------------------------------------


 charge density convergence is achieved
 final etot is -1940.6844240 eV

 STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 4
 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (230 pws)
       1       -8.31421        1.00000
       2       -8.20430        1.00000
       3       -8.17182        1.00000
       4       -8.14404        1.00000
       5       -7.85336        1.00000
       6       -7.76073        1.00000
       7       -7.71833        1.00000
       8       -7.68256        1.00000
       9       -7.64568        1.00000
      10       -7.60154        1.00000
      11       -5.11512        1.00000
      12       -3.87763        1.00000
      13        7.03852        1.00000
      14        7.57655        1.00000
      15        7.83884        1.00000
      16        8.41377       0.999233
      17        8.62549       0.980671
      18        8.79132       0.886086
      19        9.25378       0.115555
      20        9.42488      0.0184549
      21        10.6927        0.00000
      22        10.9099        0.00000
      23        11.0110        0.00000
      24        11.5312        0.00000
      25        11.7823        0.00000
      26        11.8581        0.00000
      27        14.4850        0.00000
      28        15.1448        0.00000
      29        17.4644        0.00000
      30        17.6904        0.00000
      31        18.2557        0.00000
      32        18.5078        0.00000
      33        18.5427        0.00000
      34        18.6574        0.00000
      35        18.7331        0.00000



------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)                                                                
------------------------------------------------------------------------------------------
                       As1       -10.1802174084        -5.5311564523        -6.8477853698 
                       Ga1        10.1802174084         5.5311564523         6.8477853698 
------------------------------------------------------------------------------------------

-------------------------------------------------------------------------------------------
       Total Magnetism (uB)                    x                    y                    z 
-------------------------------------------------------------------------------------------
                        As1         0.0000000000         0.0000000000         3.6203214193 
                        Ga1         0.0000000000         0.0000000000         3.6203214193 
-------------------------------------------------------------------------------------------

-------------------------------------------------------------------------------------------
       Total Magnetism (uB)       Magnitude (uB)       Polar (degree)     Azimuth (degree) 
-------------------------------------------------------------------------------------------
                        As1         3.6203214193         0.0000000000         0.0000000000 
                        Ga1         3.6203214193         0.0000000000         0.0000000000 
-------------------------------------------------------------------------------------------

 ------------------------------------------------------------------------------------------------
 Energy (Ry)         Potential (Ry)      Kinetic (Ry)        Temperature (K)     
 -142.57602          -142.63762          0.061605080         6484.4407           
 ------------------------------------------------------------------------------------------------

 --------------------------------------------
 !FINAL_ETOT_IS -1940.684423983896 eV
 --------------------------------------------
