--------RELAXATION STYLE: normal --------- relax_eps_factor = 0.135724 relax_coord_factor = 1.880378 Hessian update: 1 --------JOB: relax --------- Current state: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 coordinate components: 0.00000 0.00000 0.00000 0.250000 0.250000 0.250000 in cartesian coordinates: 0.00000 0.00000 0.00000 2.80030 2.91821 2.59397 Enthalpy( 361.2900)= -15.797465773 + 0.000000000= -15.797465773 set pressure stress for p= 0.0000 GPa [Ry/a.u**3]: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 actual pressure stress for p= -15.0467 GPa [Ry/a.u**3]: corrected LDA stress * Volume [Ry]: strain part: 0.379037 -.536794E-01 -.404944E-01 -.536794E-01 0.443944 0.886445E-01 -.4049E-01 0.8864E-01 0.2856 gradient has length 0.671176: strain part: 0.379037 -.536794E-01 -.404944E-01 -.536794E-01 0.443944 0.886445E-01 -.4049E-01 0.8864E-01 0.2856 coordinate components: -.113994E-01 -.100111E-01 0.381525E-01 0.113994E-01 0.100111E-01 -.381525E-01 in cartesian coordinates: 0.269960 -.183484 0.103006 -.269960 0.183484 -.103006 rho = 0.668733 --------- iteration 1 ----------- Current state: strain part: -.487147E-01 0.640568E-02 0.491261E-02 0.640568E-02 -.564257E-01 -.107998E-01 0.4913E-02 -.1080E-01 -.3709E-01 coordinate components: 0.101957E-02 0.523791E-03 -.197062E-02 0.248980 0.249476 0.251971 in cartesian coordinates: -.754686E-02 0.874910E-02 -.481810E-02 2.70287 2.73472 2.48481 Enthalpy( 312.2056)= -15.846213075 + 0.000000000= -15.846213075 set pressure stress for p= 0.0000 GPa [Ry/a.u**3]: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 actual pressure stress for p= -11.5843 GPa [Ry/a.u**3]: corrected LDA stress * Volume [Ry]: strain part: 0.272605 -.667454E-01 -.519274E-01 -.663538E-01 0.310610 0.935177E-01 -.5204E-01 0.9413E-01 0.1958 gradient has length 0.499864: strain part: 0.272605 -.667454E-01 -.519274E-01 -.663538E-01 0.310610 0.935177E-01 -.5204E-01 0.9413E-01 0.1958 coordinate components: -.482519E-02 0.623440E-01 0.228527E-01 0.482519E-02 -.623440E-01 -.228527E-01 in cartesian coordinates: 0.114481 0.430198 0.600368 -.114481 -.430198 -.600368 f0= -15.797466 g0=-.608673E-01 f1= -15.846213 g1=-.441615E-01 lambda from linear= 3.643477 trialstep: normalized product between vectors (g1,delta): 0.970631 ####### move to new x Current state: strain part: -.151199 0.148641E-01 0.122793E-01 0.148641E-01 -.168713 -.274886E-01 0.1228E-01 -.2749E-01 -.1190 coordinate components: 0.371480E-02 0.190842E-02 -.717990E-02 0.246285 0.248092 0.257180 in cartesian coordinates: -.243653E-01 0.281341E-01 -.168826E-01 2.47650 2.36806 2.25639 Enthalpy( 224.2438)= -15.847528170 + 0.000000000= -15.847528170 set pressure stress for p= 0.0000 GPa [Ry/a.u**3]: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 actual pressure stress for p= 20.8973 GPa [Ry/a.u**3]: corrected LDA stress * Volume [Ry]: strain part: -.386897 -.296363E-01 -.913199E-01 -.270401E-01 -.383311 0.628990E-01 -.9568E-01 0.6932E-01 -.3426 gradient has length 0.770479: strain part: -.386897 -.296363E-01 -.913199E-01 -.270401E-01 -.383311 0.628990E-01 -.9568E-01 0.6932E-01 -.3426 coordinate components: 0.105566 0.253444 -.227036E-01 -.105566 -.253444 0.227036E-01 in cartesian coordinates: 0.191349E-01 1.32803 1.08587 -.191349E-01 -1.32803 -1.08587 linear: normalized product between vectors (gnew,delta): -.872518 a= 0.005603 b= 0.011103 c=-0.060867 lambda from parabola= 2.450891 ################# moving to parabolic x Current state: strain part: -.109687 0.125707E-01 0.996544E-02 0.125707E-01 -.124680 -.220903E-01 0.9965E-02 -.2209E-01 -.8494E-01 coordinate components: 0.249887E-02 0.128376E-02 -.482977E-02 0.247501 0.248716 0.254830 in cartesian coordinates: -.172255E-01 0.199063E-01 -.115941E-01 2.57291 2.51236 2.34867 Enthalpy( 257.3988)= -15.871147674 + 0.000000000= -15.871147674 set pressure stress for p= 0.0000 GPa [Ry/a.u**3]: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 actual pressure stress for p= 1.8223 GPa [Ry/a.u**3]: corrected LDA stress * Volume [Ry]: strain part: -.277093E-01 -.588192E-01 -.700518E-01 -.571098E-01 -.197688E-01 0.810334E-01 -.7146E-01 0.8429E-01 -.5154E-01 gradient has length 0.308707: strain part: -.277093E-01 -.588192E-01 -.700518E-01 -.571098E-01 -.197688E-01 0.810334E-01 -.7146E-01 0.8429E-01 -.5154E-01 coordinate components: 0.429806E-01 0.169371 0.238675E-02 -.429806E-01 -.169371 -.238675E-02 in cartesian coordinates: 0.683536E-01 1.22324 1.09642 -.683536E-01 -1.22324 -1.09642 parabolic: normalized product between vectors (gnew,delta): -.751054E-01 rho of new minimum position = 0.188680 So far 4 call(s) to the pw program! negative of suggested step direction: strain part: 0.125333E-03 -.836099E-02 -.972209E-02 -.813368E-02 0.183364E-02 0.116664E-01 -.9910E-02 0.1210E-01 -.3982E-02 coordinate components: -.996075E-03 0.584027E-02 -.186915E-02 0.996075E-03 -.584027E-02 0.186915E-02 in cartesian coordinates: -.173070E-01 0.251633E-01 0.291331E-01 0.173070E-01 -.251633E-01 -.291331E-01 --------- iteration 2 ----------- Current state: strain part: -.109432 0.195389E-01 0.186158E-01 0.195413E-01 -.125712 -.325902E-01 0.1862E-01 -.3259E-01 -.8068E-01 coordinate components: 0.349494E-02 -.455652E-02 -.296062E-02 0.246505 0.254557 0.252961 in cartesian coordinates: -.321403E-02 -.408901E-03 -.373969E-01 2.60238 2.52195 2.37913 Enthalpy( 258.0239)= -15.874712847 + 0.000000000= -15.874712847 set pressure stress for p= 0.0000 GPa [Ry/a.u**3]: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 actual pressure stress for p= 1.2124 GPa [Ry/a.u**3]: corrected LDA stress * Volume [Ry]: strain part: -.112408E-01 -.118622E-01 -.137299E-01 -.120918E-01 0.300443E-02 0.304374E-01 -.1341E-01 0.2977E-01 -.5817E-01 gradient has length 0.093490: strain part: -.112408E-01 -.118622E-01 -.137299E-01 -.120918E-01 0.300443E-02 0.304374E-01 -.1341E-01 0.2977E-01 -.5817E-01 coordinate components: 0.296121E-01 -.166620E-01 -.149115E-01 -.296121E-01 0.166620E-01 0.149115E-01 in cartesian coordinates: 0.435634E-01 0.948741E-01 -.153618 -.435634E-01 -.948741E-01 0.153618 f0= -15.871148 g0=-.635998E-02 f1= -15.874713 g1=-.121571E-02 lambda from linear= 1.236324 trialstep: normalized product between vectors (g1,delta): 0.274511 Trial step is close enough to estimated minimum! Normalized dot product between (g1,delta): 0.274511 rho of new minimum position = 0.078088 So far 5 call(s) to the pw program! negative of suggested step direction: strain part: -.308025E-02 -.352345E-02 -.415690E-02 -.351562E-02 -.549677E-03 0.720277E-02 -.4142E-02 0.7179E-02 -.1149E-01 coordinate components: 0.223774E-02 -.101179E-03 -.169632E-02 -.223774E-02 0.101179E-03 0.169632E-02 in cartesian coordinates: -.461842E-03 0.136500E-01 -.744460E-02 0.461842E-03 -.136500E-01 0.744460E-02 --------- iteration 3 ----------- Current state: strain part: -.106504 0.225271E-01 0.224150E-01 0.225318E-01 -.124864 -.392364E-01 0.2241E-01 -.3923E-01 -.6960E-01 coordinate components: 0.125720E-02 -.445534E-02 -.126430E-02 0.248743 0.254455 0.251264 in cartesian coordinates: -.312105E-02 -.124365E-01 -.301960E-01 2.62906 2.52759 2.39191 Enthalpy( 262.0017)= -15.875793340 + 0.000000000= -15.875793340 set pressure stress for p= 0.0000 GPa [Ry/a.u**3]: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 actual pressure stress for p= -0.2661 GPa [Ry/a.u**3]: corrected LDA stress * Volume [Ry]: strain part: 0.199523E-01 -.616094E-02 0.431860E-02 -.666716E-02 0.262020E-01 0.113888E-01 0.5723E-02 0.9379E-02 -.2758E-01 gradient has length 0.085034: strain part: 0.199523E-01 -.616094E-02 0.431860E-02 -.666716E-02 0.262020E-01 0.113888E-01 0.5723E-02 0.9379E-02 -.2758E-01 coordinate components: 0.522226E-02 -.498952E-01 0.493892E-03 -.522226E-02 0.498952E-01 -.493892E-03 in cartesian coordinates: 0.284764E-01 -.241265 -.303231 -.284764E-01 0.241265 0.303231 f0= -15.874713 g0=-.151786E-02 f1= -15.875793 g1=-.423575E-03 lambda from linear= 1.387079 trialstep: normalized product between vectors (g1,delta): 0.326556 Trial step is close enough to estimated minimum! Normalized dot product between (g1,delta): 0.326556 rho of new minimum position = 0.048497 So far 6 call(s) to the pw program! negative of suggested step direction: strain part: 0.455669E-02 -.515617E-02 -.370493E-02 -.521338E-02 0.817877E-02 0.936678E-02 -.3457E-02 0.9034E-02 -.1138E-01 coordinate components: 0.284811E-02 -.215277E-02 -.814291E-03 -.284811E-02 0.215277E-02 0.814291E-03 in cartesian coordinates: 0.821677E-02 0.656660E-02 -.165894E-01 -.821677E-02 -.656660E-02 0.165894E-01 --------- iteration 4 ----------- Current state: strain part: -.110316 0.266923E-01 0.255346E-01 0.266970E-01 -.131358 -.475243E-01 0.2553E-01 -.4751E-01 -.5835E-01 coordinate components: -.159091E-02 -.230257E-02 -.450005E-03 0.251591 0.252303 0.250450 in cartesian coordinates: -.102831E-01 -.189172E-01 -.145024E-01 2.64580 2.50528 2.38995 Enthalpy( 261.7236)= -15.876303694 + 0.000000000= -15.876303694 set pressure stress for p= 0.0000 GPa [Ry/a.u**3]: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 actual pressure stress for p= -0.1240 GPa [Ry/a.u**3]: corrected LDA stress * Volume [Ry]: strain part: 0.102704E-01 0.430053E-02 0.117943E-01 0.390682E-02 0.778802E-02 -.918062E-02 0.1323E-01 -.1132E-01 -.1181E-01 gradient has length 0.060904: strain part: 0.102704E-01 0.430053E-02 0.117943E-01 0.390682E-02 0.778802E-02 -.918062E-02 0.1323E-01 -.1132E-01 -.1181E-01 coordinate components: -.922869E-02 -.354568E-01 0.891234E-02 0.922869E-02 0.354568E-01 -.891234E-02 in cartesian coordinates: 0.111758E-01 -.247058 -.179630 -.111758E-01 0.247058 0.179630 f0= -15.875793 g0=-.108505E-02 f1= -15.876304 g1=-.105202E-04 lambda from linear= 1.009790 trialstep: normalized product between vectors (g1,delta): 0.100603E-01 Trial step is close enough to estimated minimum! Normalized dot product between (g1,delta): 0.100603E-01 rho of new minimum position = 0.030832 So far 7 call(s) to the pw program! negative of suggested step direction: strain part: 0.115283E-02 0.485662E-03 0.158476E-02 0.428368E-03 0.846476E-03 -.107268E-02 0.1794E-02 -.1383E-02 -.2373E-02 coordinate components: 0.135155E-03 -.145349E-02 0.836135E-03 -.135155E-03 0.145349E-02 -.836135E-03 in cartesian coordinates: 0.605443E-02 -.684862E-02 -.559876E-02 -.605443E-02 0.684862E-02 0.559876E-02 --------- iteration 5 ----------- Current state: strain part: -.111390 0.263137E-01 0.240335E-01 0.263196E-01 -.132153 -.464826E-01 0.2403E-01 -.4647E-01 -.5621E-01 coordinate components: -.172607E-02 -.849078E-03 -.128614E-02 0.251726 0.250849 0.251286 in cartesian coordinates: -.153081E-01 -.133877E-01 -.969288E-02 2.64282 2.49908 2.38951 Enthalpy( 261.8242)= -15.876403899 + 0.000000000= -15.876403899 set pressure stress for p= 0.0000 GPa [Ry/a.u**3]: strain part: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.000 0.000 0.000 actual pressure stress for p= -0.1659 GPa [Ry/a.u**3]: corrected LDA stress * Volume [Ry]: strain part: 0.635430E-02 0.335662E-03 -.203846E-02 0.519694E-03 0.401191E-02 -.585619E-03 -.1980E-02 -.7919E-03 -.2739E-03 gradient has length 0.011880: strain part: 0.635430E-02 0.335662E-03 -.203846E-02 0.519694E-03 0.401191E-02 -.585619E-03 -.1980E-02 -.7919E-03 -.2739E-03 coordinate components: -.406159E-02 0.458919E-02 -.167607E-03 0.406159E-02 -.458919E-02 0.167607E-03 in cartesian coordinates: -.204288E-01 -.154363E-02 0.280202E-01 0.204288E-01 0.154363E-02 -.280202E-01 rho of new minimum position = 0.008297 So far 8 call(s) to the pw program! final lattice vectors: 4.358490 0.289804 5.861738 5.649717 4.314181-0.021142 -0.182559 5.651239 4.050603 H matrix: 0.192581 -0.012874 -0.007136 -0.013117 0.068279 0.022403 -0.005423 0.019764 -0.008479 0.003175 -0.008564 0.004317 -0.003175 0.008564 -0.004317 -0.012874 0.153758 0.012861 0.018296 -0.025968 -0.032658 0.011708 -0.031065 0.046092 -0.009773 0.007538 0.002094 0.009773 -0.007538 -0.002094 -0.007136 0.012861 0.142134 0.013204 -0.017434 -0.022399 0.005462 -0.021183 0.032034 -0.007794 0.007346 0.000607 0.007794 -0.007346 -0.000607 -0.013117 0.018296 0.013204 0.154275 -0.026294 -0.033126 0.012048 -0.031527 0.046594 -0.009815 0.007463 0.002172 0.009815 -0.007463 -0.002172 0.068279 -0.025968 -0.017434 -0.026294 0.223939 0.044938 -0.015144 0.041561 -0.031780 0.008301 -0.011210 0.002768 -0.008301 0.011210 -0.002768 0.022403 -0.032658 -0.022399 -0.033126 0.044938 0.193377 -0.020288 0.054797 -0.081492 0.016739 -0.013096 -0.003171 -0.016739 0.013096 0.003171 -0.005423 0.011708 0.005462 0.012048 -0.015144 -0.020288 0.140354 -0.019251 0.028152 -0.007277 0.006802 0.000554 0.007277 -0.006802 -0.000554 0.019764 -0.031065 -0.021183 -0.031527 0.041561 0.054797 -0.019251 0.187942 -0.075984 0.016055 -0.012257 -0.003186 -0.016055 0.012257 0.003186 -0.008479 0.046092 0.032034 0.046594 -0.031780 -0.081492 0.028152 -0.075984 0.308802 -0.025829 0.021979 0.005491 0.025829 -0.021979 -0.005491 0.003175 -0.009773 -0.007794 -0.009815 0.008301 0.016739 -0.007277 0.016055 -0.025829 0.051766 -0.019538 -0.018516 -0.004146 0.002146 0.001457 -0.008564 0.007538 0.007346 0.007463 -0.011210 -0.013096 0.006802 -0.012257 0.021979 -0.019538 0.041083 -0.007639 0.002146 -0.001121 -0.000800 0.004317 0.002094 0.000607 0.002172 0.002768 -0.003171 0.000554 -0.003186 0.005491 -0.018516 -0.007639 0.044744 0.001457 -0.000800 -0.000405 -0.003175 0.009773 0.007794 0.009815 -0.008301 -0.016739 0.007277 -0.016055 0.025829 -0.004146 0.002146 0.001457 0.051766 -0.019538 -0.018516 0.008564 -0.007538 -0.007346 -0.007463 0.011210 0.013096 -0.006802 0.012257 -0.021979 0.002146 -0.001121 -0.000800 -0.019538 0.041083 -0.007639 -0.004317 -0.002094 -0.000607 -0.002172 -0.002768 0.003171 -0.000554 0.003186 -0.005491 0.001457 -0.000800 -0.000405 -0.018516 -0.007639 0.044744 It took 8 call(s) to the pw program!